 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.05.23  19:58:10
 running on  432 total cores
 distrk:  each k-point on  216 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,   18 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: O   Ca  P   H                           
  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: O   Ca  P   H                           
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.352  0.089  0.020- 109 1.56  90 2.37  79 2.54
   2  0.356  0.091  0.353- 110 1.55  88 2.38
   3  0.343  0.084  0.689- 111 1.56  89 2.37  81 2.49
   4  0.647  0.910  0.311- 112 1.56  86 2.38  82 2.57
   5  0.643  0.908  0.644- 113 1.55  87 2.36  83 2.55
   6  0.647  0.910  0.977- 114 1.55  85 2.36  84 2.55
   7  0.916  0.255  0.022- 115 1.55  96 2.37  85 2.48
   8  0.909  0.265  0.354- 116 1.55  94 2.34  86 2.54
   9  0.916  0.257  0.689- 117 1.55  95 2.37  87 2.49
  10  0.082  0.749  0.308- 118 1.55  92 2.39  88 2.46
  11  0.091  0.736  0.644- 119 1.55  93 2.35  89 2.55
  12  0.091  0.738  0.976- 120 1.55  91 2.34  90 2.52
  13  0.742  0.658  0.023- 121 1.55  84 2.37  91 2.48
  14  0.734  0.641  0.355- 122 1.55  82 2.31  92 2.55
  15  0.743  0.659  0.689- 123 1.55  83 2.37  93 2.49
  16  0.257  0.338  0.308- 124 1.55  80 2.37  94 2.47
  17  0.265  0.356  0.644- 125 1.55  81 2.35  95 2.55
  18  0.264  0.353  0.976- 126 1.55  79 2.33  96 2.53
  19  0.669  0.919  0.190- 112 1.56  85 2.38  82 2.52
  20  0.670  0.922  0.524- 113 1.55  86 2.36  83 2.44
  21  0.671  0.922  0.857- 114 1.55  87 2.37  84 2.46
  22  0.336  0.082  0.141- 109 1.55  88 2.36  79 2.50
  23  0.326  0.076  0.473- 110 1.55  89 2.38  80 2.43
  24  0.343  0.085  0.809- 111 1.55  90 2.35  81 2.50
  25  0.085  0.740  0.187- 118 1.55  91 2.37  88 2.52
  26  0.078  0.747  0.524- 119 1.55  92 2.37  89 2.45
  27  0.081  0.744  0.856- 120 1.55  93 2.37  90 2.47
  28  0.918  0.259  0.143- 115 1.55  94 2.37  85 2.53
  29  0.921  0.255  0.475- 116 1.55  95 2.37  86 2.45
  30  0.915  0.258  0.810- 117 1.55  96 2.36  87 2.51
  31  0.259  0.345  0.188- 124 1.55  79 2.37  94 2.53
  32  0.252  0.331  0.524- 125 1.55  80 2.38  95 2.44
  33  0.256  0.336  0.856- 126 1.55  81 2.37  96 2.47
  34  0.743  0.657  0.143- 121 1.55  82 2.37  91 2.52
  35  0.747  0.667  0.475- 122 1.55  83 2.37  92 2.45
  36  0.743  0.657  0.810- 123 1.55  84 2.36  93 2.50
  37  0.155  0.487  0.081- 115 1.55 106 2.41  99 2.44
  38  0.156  0.487  0.414- 116 1.55 107 2.41  97 2.46
  39  0.155  0.487  0.749- 117 1.55 108 2.39  98 2.45
  40  0.846  0.513  0.249- 118 1.55 103 2.41 100 2.46
  41  0.845  0.513  0.584- 119 1.55 104 2.40 101 2.42
  42  0.846  0.512  0.917- 120 1.55 105 2.43 102 2.44
  43  0.513  0.667  0.083- 121 1.55 106 2.42  99 2.45
  44  0.513  0.667  0.415- 122 1.55 107 2.41  97 2.41
  45  0.514  0.668  0.750- 123 1.55 108 2.40  98 2.46
  46  0.490  0.335  0.248- 124 1.55 103 2.41 100 2.46
  47  0.486  0.331  0.583- 125 1.55 104 2.41 101 2.42
  48  0.489  0.334  0.916- 126 1.55 102 2.41 105 2.42
  49  0.332  0.845  0.081- 109 1.55 106 2.43  99 2.43
  50  0.331  0.845  0.414- 110 1.55  97 2.39 107 2.42
  51  0.332  0.845  0.749- 111 1.55 108 2.41  98 2.45
  52  0.672  0.156  0.250- 112 1.55 103 2.43 100 2.44
  53  0.669  0.155  0.584- 113 1.55 104 2.41 101 2.41
  54  0.667  0.155  0.917- 114 1.55 102 2.40 105 2.43
  55  0.589  0.123  0.085- 109 1.56  85 2.38 103 2.44 102 2.49
  56  0.587  0.124  0.421- 110 1.56  86 2.39 104 2.43 100 2.51
  57  0.588  0.125  0.750- 111 1.56  87 2.36 101 2.46 105 2.47
  58  0.414  0.879  0.244- 112 1.56  88 2.41 106 2.44  97 2.50
  59  0.412  0.877  0.577- 113 1.56  89 2.39 107 2.43  98 2.52
  60  0.413  0.875  0.911- 114 1.56  90 2.37 108 2.43  99 2.50
  61  0.874  0.461  0.082- 115 1.56  91 2.35 103 2.45 102 2.46
  62  0.878  0.467  0.420- 116 1.56  92 2.39 104 2.44 100 2.53
  63  0.875  0.463  0.749- 117 1.56  93 2.37 101 2.45 105 2.46
  64  0.128  0.542  0.251- 118 1.56  94 2.34  97 2.44 106 2.47
  65  0.123  0.535  0.578- 119 1.56  95 2.39 107 2.42  98 2.52
  66  0.125  0.535  0.913- 120 1.56  96 2.38 108 2.44  99 2.49
  67  0.538  0.412  0.083- 121 1.56  79 2.35 102 2.45 103 2.47
  68  0.533  0.410  0.421- 122 1.56  80 2.39 104 2.43 100 2.53
  69  0.537  0.412  0.749- 123 1.56  81 2.37 101 2.45 105 2.47
  70  0.462  0.588  0.249- 124 1.56  82 2.34  97 2.43 106 2.48
  71  0.465  0.588  0.577- 125 1.56  83 2.39 107 2.43  98 2.52
  72  0.466  0.590  0.912- 126 1.56  84 2.38 108 2.44  99 2.49
  73  0.004  0.000  0.087- 130 0.98  85 2.41  79 2.43  91 2.43
  74  0.998  1.000  0.396- 131 0.98  92 2.39  86 2.39  80 2.39
  75  0.001  0.000  0.758- 132 0.98  81 2.41  87 2.41  93 2.41
  76  0.993  0.999  0.242- 127 0.98  88 2.43  94 2.44  82 2.44
  77  0.000  0.000  0.602- 128 0.98  89 2.39  83 2.39  95 2.39
  78  0.002  1.000  0.930- 129 0.98  96 2.40  90 2.40  84 2.40
  79  0.255  0.256  0.080-  18 2.33  67 2.35  31 2.37  73 2.43  22 2.50   1 2.54
  80  0.245  0.246  0.416-  16 2.37  32 2.38  68 2.39  74 2.39  23 2.43
  81  0.252  0.252  0.748-  17 2.35  69 2.37  33 2.37  75 2.41   3 2.49  24 2.50
  82  0.744  0.738  0.252-  14 2.31  70 2.34  34 2.37  76 2.44  19 2.52   4 2.57
  83  0.753  0.753  0.582-  35 2.37  15 2.37  71 2.39  77 2.39  20 2.44   5 2.55
  84  0.752  0.750  0.916-  36 2.36  13 2.37  72 2.38  78 2.40  21 2.46   6 2.55
  85  0.751  0.999  0.082-   6 2.36  19 2.38  55 2.38  73 2.41   7 2.48  28 2.53
  86  0.752  0.001  0.416-  20 2.36   4 2.38  74 2.39  56 2.39  29 2.45   8 2.54
  87  0.748  0.999  0.749-   5 2.36  57 2.36  21 2.37  75 2.41   9 2.49  30 2.51
  88  0.247  0.001  0.248-  22 2.36   2 2.38  58 2.41  76 2.43  10 2.46  25 2.52 118 3.05
  89  0.247  1.000  0.582-   3 2.37  23 2.38  59 2.39  77 2.39  26 2.45  11 2.55
  90  0.251  0.999  0.915-  24 2.35   1 2.37  60 2.37  78 2.40  27 2.47  12 2.52
  91  1.000  0.744  0.081-  12 2.34  61 2.35  25 2.37  73 2.43  13 2.48  34 2.52 121 3.07
  92  1.000  0.755  0.416-  26 2.37  10 2.39  74 2.39  62 2.39  35 2.45  14 2.55
  93  0.001  0.748  0.748-  11 2.35  63 2.37  27 2.37  75 2.41  15 2.49  36 2.50
  94  0.002  0.259  0.251-   8 2.34  64 2.34  28 2.37  76 2.44  16 2.47  31 2.53 124 3.06
  95  0.000  0.247  0.582-  29 2.37   9 2.37  65 2.39  77 2.39  32 2.44  17 2.55
  96  0.001  0.249  0.915-  30 2.36   7 2.37  66 2.38  78 2.40  33 2.47  18 2.53
  97  0.341  0.674  0.332-  50 2.39  44 2.41  70 2.43  64 2.44  38 2.46  58 2.50
  98  0.334  0.667  0.664-  51 2.45  39 2.45  45 2.46  65 2.52  71 2.52  59 2.52
  99  0.336  0.667  0.998-  49 2.43  37 2.44  43 2.45  72 2.49  66 2.49  60 2.50
 100  0.666  0.332  0.334-  52 2.44  46 2.46  40 2.46  56 2.51  62 2.53  68 2.53
 101  0.666  0.333  0.666-  53 2.41  41 2.42  47 2.42  63 2.45  69 2.45  57 2.46
 102  0.663  0.330  0.999-  54 2.40  48 2.41  42 2.44  67 2.45  61 2.46  55 2.49
 103  0.670  0.334  0.167-  40 2.41  46 2.41  52 2.43  55 2.44  61 2.45  67 2.47
 104  0.669  0.335  0.502-  41 2.40  53 2.41  47 2.41  56 2.43  68 2.43  62 2.44
 105  0.668  0.334  0.833-  48 2.42  42 2.43  54 2.43  63 2.46  57 2.47  69 2.47
 106  0.330  0.665  0.164-  37 2.41  43 2.42  49 2.43  58 2.44  64 2.47  70 2.48
 107  0.332  0.666  0.497-  44 2.41  38 2.41  50 2.42  65 2.42  59 2.43  71 2.43
 108  0.332  0.665  0.830-  39 2.39  45 2.40  51 2.41  60 2.43  72 2.44  66 2.44
 109  0.400  0.030  0.082-  49 1.55  22 1.55   1 1.56  55 1.56
 110  0.398  0.030  0.415-  23 1.55  50 1.55   2 1.55  56 1.56
 111  0.399  0.030  0.749-  51 1.55  24 1.55   3 1.56  57 1.56
 112  0.603  0.971  0.249-  52 1.55   4 1.56  19 1.56  58 1.56
 113  0.600  0.970  0.582-  53 1.55   5 1.55  20 1.55  59 1.56
 114  0.602  0.970  0.915-  54 1.55  21 1.55   6 1.55  60 1.56
 115  0.970  0.368  0.082-  37 1.55  28 1.55   7 1.55  61 1.56
 116  0.971  0.371  0.416-  38 1.55  29 1.55   8 1.55  62 1.56
 117  0.970  0.369  0.749-  39 1.55  30 1.55   9 1.55  63 1.56
 118  0.031  0.634  0.249-  40 1.55  25 1.55  10 1.55  64 1.56  88 3.05
 119  0.030  0.630  0.582-  41 1.55  11 1.55  26 1.55  65 1.56
 120  0.031  0.629  0.915-  42 1.55  27 1.55  12 1.55  66 1.56
 121  0.632  0.601  0.083-  43 1.55  34 1.55  13 1.55  67 1.56  91 3.07
 122  0.629  0.598  0.417-  44 1.55  35 1.55  14 1.55  68 1.56
 123  0.632  0.601  0.749-  45 1.55  36 1.55  15 1.55  69 1.56
 124  0.369  0.399  0.248-  46 1.55  31 1.55  16 1.55  70 1.56  94 3.06
 125  0.370  0.400  0.582-  47 1.55  32 1.55  17 1.55  71 1.56
 126  0.371  0.401  0.915-  48 1.55  33 1.55  18 1.55  72 1.56
 127  0.934  0.995  0.203-  76 0.98
 128  0.000  1.000  0.649-  77 0.98
 129  0.005  0.000  0.977-  78 0.98
 130  0.036  0.002  0.132-  73 0.98
 131  0.993  1.000  0.349-  74 0.98
 132  0.000  1.000  0.805-  75 0.98
 

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 =    132
   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   6
 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 =  O   Ca  P   H                           

 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  = 0.2000    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.               =      12.41        83.76
  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) 
   0.35167605  0.08851697  0.02043379
   0.35626535  0.09052049  0.35262747
   0.34302845  0.08444933  0.68852405
   0.64706710  0.91009822  0.31115328
   0.64306567  0.90847164  0.64425629
   0.64726874  0.91046316  0.97737348
   0.91594105  0.25467790  0.02240113
   0.90853320  0.26450400  0.35431916
   0.91587454  0.25656504  0.68882125
   0.08158884  0.74878698  0.30788361
   0.09134477  0.73570832  0.64418834
   0.09070466  0.73849955  0.97644937
   0.74238920  0.65826332  0.02253425
   0.73363075  0.64144350  0.35481568
   0.74268754  0.65864943  0.68892926
   0.25726128  0.33751054  0.30823052
   0.26534500  0.35577119  0.64414675
   0.26419688  0.35312527  0.97629202
   0.66943946  0.91946629  0.19045818
   0.66961326  0.92204682  0.52403488
   0.67070118  0.92215697  0.85707320
   0.33590011  0.08215744  0.14092883
   0.32632016  0.07613820  0.47299404
   0.34256785  0.08490326  0.80922627
   0.08542663  0.73981479  0.18718700
   0.07843973  0.74715559  0.52389612
   0.08115014  0.74352986  0.85601495
   0.91754077  0.25933231  0.14336994
   0.92145454  0.25454863  0.47456392
   0.91467702  0.25845041  0.80951848
   0.25925201  0.34529129  0.18752500
   0.25193308  0.33076642  0.52387052
   0.25569422  0.33633566  0.85584814
   0.74326827  0.65702757  0.14338294
   0.74685310  0.66676512  0.47497157
   0.74337018  0.65673244  0.80956709
   0.15476816  0.48724742  0.08138556
   0.15608132  0.48660373  0.41399726
   0.15486708  0.48689554  0.74874795
   0.84647211  0.51261767  0.24914008
   0.84483945  0.51340515  0.58380517
   0.84563424  0.51211565  0.91685157
   0.51302914  0.66685374  0.08324686
   0.51298163  0.66745631  0.41545532
   0.51377248  0.66832427  0.74953769
   0.48974639  0.33498218  0.24776369
   0.48644237  0.33081251  0.58315351
   0.48895676  0.33399833  0.91568870
   0.33186945  0.84473474  0.08130886
   0.33076725  0.84456163  0.41408916
   0.33237205  0.84503450  0.74892431
   0.67161978  0.15585786  0.24983671
   0.66867480  0.15546319  0.58362705
   0.66749545  0.15486517  0.91677872
   0.58870527  0.12326885  0.08535926
   0.58681768  0.12356941  0.42109071
   0.58831774  0.12450081  0.74958546
   0.41429696  0.87875445  0.24442535
   0.41160325  0.87713706  0.57702835
   0.41295257  0.87494001  0.91117901
   0.87427883  0.46079688  0.08179968
   0.87831838  0.46714100  0.42015666
   0.87514254  0.46294871  0.74871724
   0.12801594  0.54173501  0.25111441
   0.12316361  0.53483048  0.57765346
   0.12498134  0.53502060  0.91285388
   0.53833468  0.41180924  0.08294811
   0.53304657  0.40983591  0.42143015
   0.53737022  0.41212191  0.74933871
   0.46183495  0.58801756  0.24924822
   0.46523351  0.58807141  0.57721226
   0.46557724  0.58996929  0.91182609
   0.00380229  0.00023191  0.08657313
   0.99768187  0.99967904  0.39637714
   0.00052424  0.00007880  0.75774356
   0.99250388  0.99946132  0.24228433
   0.00013154  0.00001377  0.60195940
   0.00216525  0.99984891  0.93025033
   0.25478566  0.25630797  0.08028398
   0.24532914  0.24615284  0.41564634
   0.25199294  0.25172317  0.74810581
   0.74422693  0.73837001  0.25155344
   0.75292007  0.75344157  0.58240717
   0.75216705  0.75034790  0.91568540
   0.75087807  0.99894126  0.08207480
   0.75236019  0.00120231  0.41634909
   0.74842560  0.99947275  0.74865744
   0.24683136  0.00086089  0.24790903
   0.24675966  0.99995876  0.58195031
   0.25127523  0.99907646  0.91491515
   0.99951510  0.74419043  0.08052456
   0.99961481  0.75452018  0.41604197
   0.00067271  0.74832146  0.74823817
   0.00221416  0.25884243  0.25080827
   0.00022772  0.24691085  0.58222039
   0.00081745  0.24872663  0.91537415
   0.34061294  0.67387259  0.33200059
   0.33415904  0.66700749  0.66438763
   0.33572716  0.66732670  0.99788513
   0.66554896  0.33158627  0.33369955
   0.66590343  0.33281206  0.66593394
   0.66313898  0.32986214  0.99898843
   0.66992479  0.33371324  0.16674774
   0.66860857  0.33455142  0.50165620
   0.66832992  0.33415135  0.83329390
   0.33030257  0.66482754  0.16435759
   0.33217825  0.66619081  0.49662766
   0.33182765  0.66510313  0.83018660
   0.39970403  0.02976915  0.08217600
   0.39841656  0.02994371  0.41520302
   0.39937551  0.02997491  0.74910531
   0.60284735  0.97061492  0.24892867
   0.59999634  0.97008059  0.58222401
   0.60154745  0.97008104  0.91541432
   0.97015672  0.36772194  0.08221243
   0.97063799  0.37102899  0.41591701
   0.96989253  0.36868562  0.74892738
   0.03093991  0.63352422  0.24886507
   0.03011958  0.63030161  0.58233781
   0.03074606  0.62949377  0.91545860
   0.63181732  0.60076571  0.08316116
   0.62902363  0.59809473  0.41691085
   0.63165052  0.60116108  0.74938360
   0.36918748  0.39895482  0.24817952
   0.36974744  0.39958625  0.58199802
   0.37135952  0.40124464  0.91474483
   0.93377919  0.99456244  0.20276775
   0.00044237  0.99991158  0.64914205
   0.00538988  0.00031849  0.97748505
   0.03567640  0.00223231  0.13161116
   0.99316842  0.99954902  0.34910157
   0.00043436  0.99976527  0.80492562
 
 position of ions in cartesian coordinates  (Angst):
   2.93650069  0.73224869  0.42368536
   2.97076943  0.74882264  7.31157207
   2.87332478  0.69859953 14.27623676
   1.83418593  7.52870571  6.45162346
   1.80373230  7.51525001 13.35836466
   1.83436898  7.53172468 20.26539975
   7.53285061  2.10680004  0.46447728
   7.41515952  2.18808554  7.34664846
   7.52320215  2.12241125 14.28239893
  -2.79691586  6.19427301  6.38382821
  -2.64126093  6.08608098 13.35695557
  -2.66070654  6.10917116 20.24623876
   3.94750072  5.44542415  0.46723752
   3.94417138  5.30628368  7.35694371
   3.94850636  5.44861822 14.28463858
   0.84542321  2.79202564  6.39102134
   0.83542594  2.94308516 13.35609321
   0.83709598  2.92119707 20.24297615
   2.00314756  7.60620227  3.94906480
   1.99248292  7.62754945 10.86562757
   2.00234876  7.62846065 17.77102758
   2.81618005  0.67964002  2.92209598
   2.75341917  0.62984644  9.80731880
   2.86675710  0.70235462 16.77894288
  -2.71740478  6.12005139  3.88123837
  -2.81920497  6.18077749 10.86275045
  -2.77599790  6.15078395 17.74908529
   7.52590158  2.14530321  2.97271122
   7.58613382  2.10573064  9.83986965
   7.50275866  2.13800781 16.78500182
   0.82727757  2.85639116  3.88824660
   0.82673793  2.73623545 10.86221975
   0.83606582  2.78230652 17.74562639
   3.96179972  5.43520152  2.97298079
   3.94953527  5.51575454  9.84832194
   3.96418272  5.43276008 16.78600978
  -0.84876207  4.03071048  1.68749290
  -0.83314426  4.02538563  8.58404701
  -0.84613662  4.02779958 15.52495213
   5.63733192  4.24058364  5.16580750
   5.61797547  4.24709796 12.10493770
   5.63172618  4.23643068 19.01050507
   1.71558898  5.51648763  1.72608624
   1.71225725  5.52147239  8.61427921
   1.71566611  5.52865247 15.54132712
   3.07823301  2.77110999  5.13726872
   3.06658724  2.73661676 12.09142591
   3.07538936  2.76297118 18.98639351
  -0.86445025  6.98799223  1.68590259
  -0.87415187  6.98656017  8.58595263
  -0.86108107  6.99047198 15.52860895
   5.67102790  1.28932015  5.18025193
   5.64478197  1.28605525 12.10124454
   5.63637283  1.28110818 19.00899467
   5.03466318  1.01973051  1.76988588
   5.01519709  1.02221683  8.73112661
   5.02507749  1.02992178 15.54231766
  -0.23957065  7.26941726  5.06804968
  -0.25757659  7.25603748 11.96442344
  -0.23419440  7.23786259 18.89288719
   6.15044620  3.81190078  1.69607962
   6.15873261  3.86438192  8.71175951
   6.14841919  3.82970164 15.52431535
  -1.36454052  4.48145416  5.20674438
  -1.37791418  4.42433710 11.97738478
  -1.36145891  4.42590988 18.92761493
   3.17542391  3.40665491  1.71989180
   3.13433586  3.39033072  8.73816463
   3.16471791  3.40924145 15.53720139
   1.60310181  4.86432247  5.16804970
   1.63530824  4.86476792 11.96823678
   1.62952720  4.88046791 18.90630410
   0.03521242  0.00191849  1.79505498
   4.75546799  8.26975500  8.21870180
   0.00463130  0.00065185 15.71147210
   4.70704688  8.26795393  5.02365666
   0.00119074  0.00011395 12.48135761
  -4.75467375  8.27116026 19.28832236
   1.20960563  2.12028461  1.66465213
   1.16777715  2.03627724  8.61824003
   1.20482644  2.08235731 15.51163764
   3.58245919  6.10809954  5.21584749
   3.59351440  6.23277772 12.07595083
   3.60109709  6.20718555 18.98632517
   2.40148321  8.26365182  1.70178413
   7.18091996  0.00994600  8.63281122
   2.37551838  8.26804855 15.52307549
   2.35366007  0.00712166  5.14028224
  -2.41879436  8.27206902 12.06647817
  -2.37144701  8.26477023 18.97035444
   5.99321294  6.15624846  1.66964059
   5.94482968  6.24170042  8.62644322
  -3.56761595  6.19042203 15.51438213
  -1.21510172  2.14125075  5.20039679
  -1.17709029  2.04254779 12.07207800
  -1.18012943  2.05756867 18.97987145
   0.03511985  5.57455049  6.88388290
   0.00625944  5.51775952 13.77577884
   0.01971384  5.52040016 20.69069958
   4.77374583  2.74301762  6.91911018
   4.77127732  2.75315783 13.80784096
   4.75895993  2.72875494 20.71357594
   4.80538583  2.76061280  3.45743950
   4.78880986  2.76754657 10.40161589
   4.78805898  2.76423700 17.27797453
  -0.02016654  5.49972606  3.40788075
  -0.00876084  5.51100363 10.29735125
  -0.00691490  5.50200584 17.21354601
   3.67585564  0.24626266  1.70388242
   3.66272383  0.24770667  8.60904808
   3.67173491  0.24796472 15.53236188
   1.12275945  8.02932473  5.16142402
   1.09807811  8.02490454 12.07215315
   1.11289243  8.02490827 18.98070449
   7.51082004  3.04194674  1.70463772
   7.49962248  3.06930399  8.62385229
   7.50369382  3.04991863 15.52867255
  -2.73021838  5.24077214  5.16010533
  -2.72266286  5.21411341 12.07451282
  -2.71282029  5.20743063 18.98162248
   3.16591389  4.96978035  1.72430928
   3.15198489  4.94768493  8.64445904
   3.16243228  4.97305099 15.53813206
   1.62109716  3.30031787  5.14589089
   1.62343017  3.30554137 12.06746723
   1.63090839  3.31926027 18.96682288
   4.16949688  8.22742840  4.20429812
  -4.77143035  8.27167870 13.45966854
   0.04996386  0.00263472 20.26771319
   0.33012487  0.01846656  2.72889829
   4.71297586  8.26867942  7.23846413
  -4.77080805  8.27046832 16.68977092
 


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


 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   :      61316.27 KBytes
  max/ min on nodes  :       5743.33       4784.40


 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    67316. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24791. kBytes
   fftplans  :       2759. kBytes
   grid      :       4751. kBytes
   one-center:        171. kBytes
   wavefun   :       4844. 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     864.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          904
 Maximum index for augmentation-charges          708 (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    0.01: real time    0.01


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


    POTLOK:  cpu time    0.03: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.77: real time    1.79
       DOS:  cpu time    0.00: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.82: real time    1.86

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8155607E+04  (-0.3907090E+05)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -16127.60022973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.29127891
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.02751261
  eigenvalues    EBANDS =      -322.66878223
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      8155.60665136 eV

  energy without entropy =     8155.63416397  energy(sigma->0) =     8155.62040766


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




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


     EDDAV:  cpu time    2.08: real time    2.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.08: real time    2.09

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) :-0.8417271E+04  (-0.8161584E+04)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -16127.60022973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.29127891
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8739.96729594
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -261.66434975 eV

  energy without entropy =     -261.66434975  energy(sigma->0) =     -261.66434975


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




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


     EDDAV:  cpu time    2.03: real time    2.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.03: real time    2.04

 eigenvalue-minimisations  :  5058
 total energy-change (2. order) :-0.7364095E+03  (-0.7332695E+03)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -16127.60022973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.29127891
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9476.37678637
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -998.07384018 eV

  energy without entropy =     -998.07384018  energy(sigma->0) =     -998.07384018


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




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


     EDDAV:  cpu time    2.48: real time    2.49
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.48: real time    2.49

 eigenvalue-minimisations  :  6444
 total energy-change (2. order) :-0.3970343E+02  (-0.3963930E+02)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -16127.60022973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.29127891
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9516.08021173
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =     -1037.77726553 eV

  energy without entropy =    -1037.77726553  energy(sigma->0) =    -1037.77726553


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




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


     EDDAV:  cpu time    2.68: real time    2.69
       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    0.01
    --------------------------------------------
      LOOP:  cpu time    2.74: real time    2.75

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) :-0.2885535E+01  (-0.2884666E+01)
 number of electron     864.0000089 magnetization 
 augmentation part      135.7041009 magnetization 

 Broyden mixing:
  rms(total) = 0.10110E+02    rms(broyden)= 0.10106E+02
  rms(prec ) = 0.10460E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -16127.60022973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.29127891
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9518.96574650
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =     -1040.66280031 eV

  energy without entropy =    -1040.66280031  energy(sigma->0) =    -1040.66280031


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4228
 total energy-change (2. order) : 0.1054551E+03  (-0.5728377E+02)
 number of electron     864.0000077 magnetization 
 augmentation part      125.5813135 magnetization 

 Broyden mixing:
  rms(total) = 0.43615E+01    rms(broyden)= 0.43601E+01
  rms(prec ) = 0.44037E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2831
  1.2831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17179.36585158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3622.12644513
  PAW double counting   =     69464.12746700   -69310.43610824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8285.12880599
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -935.20772160 eV

  energy without entropy =     -935.20772160  energy(sigma->0) =     -935.20772160


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.02: real time    1.02
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.57

 eigenvalue-minimisations  :  5713
 total energy-change (2. order) : 0.3129168E+00  (-0.3030014E+01)
 number of electron     864.0000076 magnetization 
 augmentation part      123.3086487 magnetization 

 Broyden mixing:
  rms(total) = 0.18700E+01    rms(broyden)= 0.18696E+01
  rms(prec ) = 0.18980E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5986
  1.1778  2.0194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17264.53945190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3629.51150371
  PAW double counting   =     86515.66239224   -86450.95970730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8118.03867367
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.89480484 eV

  energy without entropy =     -934.89480484  energy(sigma->0) =     -934.89480484


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  4702
 total energy-change (2. order) : 0.5595733E-01  (-0.1121468E+01)
 number of electron     864.0000077 magnetization 
 augmentation part      123.9363512 magnetization 

 Broyden mixing:
  rms(total) = 0.37518E+00    rms(broyden)= 0.37504E+00
  rms(prec ) = 0.40185E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5484
  2.3559  1.1447  1.1447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17188.07920486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3624.99718052
  PAW double counting   =     99483.98514389   -99477.96828801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8131.24281115
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83884751 eV

  energy without entropy =     -934.83884751  energy(sigma->0) =     -934.83884751


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  4970
 total energy-change (2. order) : 0.2715388E+00  (-0.2420372E+00)
 number of electron     864.0000076 magnetization 
 augmentation part      123.2452022 magnetization 

 Broyden mixing:
  rms(total) = 0.11799E+00    rms(broyden)= 0.11787E+00
  rms(prec ) = 0.12109E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5439
  1.0682  1.0682  2.1747  1.8645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17271.07186899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.07463686
  PAW double counting   =    102242.36945427  -102248.69046442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.71819857
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56730875 eV

  energy without entropy =     -934.56730875  energy(sigma->0) =     -934.56730875


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.21: real time    1.21
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.75: real time    1.76

 eigenvalue-minimisations  :  6812
 total energy-change (2. order) :-0.4384781E-01  (-0.3778331E-01)
 number of electron     864.0000076 magnetization 
 augmentation part      123.0234445 magnetization 

 Broyden mixing:
  rms(total) = 0.75562E-01    rms(broyden)= 0.75544E-01
  rms(prec ) = 0.78354E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7172
  2.6323  2.6323  1.1026  1.1026  1.1163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17275.08001705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.21538867
  PAW double counting   =    101819.21588510  -101822.38816165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.04338372
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61115657 eV

  energy without entropy =     -934.61115657  energy(sigma->0) =     -934.61115657


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.40: real time    0.40
  RMM-DIIS:  cpu time    1.12: real time    1.13
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.73: real time    1.73

 eigenvalue-minimisations  :  6381
 total energy-change (2. order) :-0.1602957E-01  (-0.1282539E-01)
 number of electron     864.0000076 magnetization 
 augmentation part      123.0094575 magnetization 

 Broyden mixing:
  rms(total) = 0.26474E-01    rms(broyden)= 0.26449E-01
  rms(prec ) = 0.27631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6665
  2.6969  2.0932  2.0932  0.9767  1.0694  1.0694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17276.06023753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.10159269
  PAW double counting   =    101539.56167727  -101538.84395211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.85539855
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62718614 eV

  energy without entropy =     -934.62718614  energy(sigma->0) =     -934.62718614


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.25: real time    1.25
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.79: real time    1.80

 eigenvalue-minimisations  :  7190
 total energy-change (2. order) :-0.2382334E-02  (-0.4154978E-02)
 number of electron     864.0000076 magnetization 
 augmentation part      122.9235597 magnetization 

 Broyden mixing:
  rms(total) = 0.13718E-01    rms(broyden)= 0.13709E-01
  rms(prec ) = 0.14262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7497
  2.9053  2.9053  2.4882  1.0420  1.0420  0.9324  0.9324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17281.36052721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.45797063
  PAW double counting   =    101728.44378231  -101727.47664685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16327945
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62956847 eV

  energy without entropy =     -934.62956847  energy(sigma->0) =     -934.62956847


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.26: real time    1.27
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.81: real time    1.82

 eigenvalue-minimisations  :  7316
 total energy-change (2. order) :-0.1256050E-02  (-0.1384673E-02)
 number of electron     864.0000076 magnetization 
 augmentation part      122.9007415 magnetization 

 Broyden mixing:
  rms(total) = 0.50654E-02    rms(broyden)= 0.50600E-02
  rms(prec ) = 0.52802E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7650
  3.8470  2.6796  2.4508  1.0531  1.0531  1.0417  0.9975  0.9975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17282.44248361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.47808843
  PAW double counting   =    101735.32817270  -101732.79179370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67194042
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63082452 eV

  energy without entropy =     -934.63082452  energy(sigma->0) =     -934.63082452


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.30: real time    1.30
    ORTHCH:  cpu time    0.12: real time    0.12
       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    1.84: real time    1.85

 eigenvalue-minimisations  :  7499
 total energy-change (2. order) :-0.4318083E-03  (-0.4951382E-03)
 number of electron     864.0000076 magnetization 
 augmentation part      122.8777405 magnetization 

 Broyden mixing:
  rms(total) = 0.19432E-02    rms(broyden)= 0.19373E-02
  rms(prec ) = 0.20501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7213
  3.8064  2.8237  2.4052  1.5158  1.0543  1.0543  1.0154  1.0154  0.8011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17283.75137867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54964059
  PAW double counting   =    101729.03049670  -101725.80830816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12083888
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63125633 eV

  energy without entropy =     -934.63125633  energy(sigma->0) =     -934.63125633


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.29: real time    1.30
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.84: real time    1.84

 eigenvalue-minimisations  :  7486
 total energy-change (2. order) :-0.1432521E-03  (-0.1588180E-03)
 number of electron     864.0000076 magnetization 
 augmentation part      122.8700797 magnetization 

 Broyden mixing:
  rms(total) = 0.17649E-02    rms(broyden)= 0.17633E-02
  rms(prec ) = 0.18155E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6892
  4.3877  2.8363  2.3880  1.6767  1.0568  1.0568  1.0319  1.0319  0.7633  0.6626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17283.50845104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53152980
  PAW double counting   =    101729.95678324  -101726.62712780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.45326587
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63139958 eV

  energy without entropy =     -934.63139958  energy(sigma->0) =     -934.63139958


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.30: real time    1.30
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.84: real time    1.85

 eigenvalue-minimisations  :  7434
 total energy-change (2. order) :-0.5253877E-04  (-0.5103114E-04)
 number of electron     864.0000076 magnetization 
 augmentation part      122.8639916 magnetization 

 Broyden mixing:
  rms(total) = 0.98621E-03    rms(broyden)= 0.98514E-03
  rms(prec ) = 0.10229E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7778
  4.4319  2.6844  2.6423  2.2912  1.7753  1.0607  1.0607  0.9849  0.9613  0.9613
  0.7022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17283.69655074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53905166
  PAW double counting   =    101733.36914244  -101729.82503548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.48719210
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63145212 eV

  energy without entropy =     -934.63145212  energy(sigma->0) =     -934.63145212


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.23: real time    1.24
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.77: real time    1.78

 eigenvalue-minimisations  :  7095
 total energy-change (2. order) :-0.1366726E-04  (-0.9727672E-05)
 number of electron     864.0000076 magnetization 
 augmentation part      122.8623322 magnetization 

 Broyden mixing:
  rms(total) = 0.33036E-03    rms(broyden)= 0.32967E-03
  rms(prec ) = 0.34283E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7449
  4.5069  3.0455  2.6164  2.4204  1.7495  1.0562  1.0562  1.0707  0.9297  0.9282
  0.9282  0.6310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17283.69166622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53758189
  PAW double counting   =    101733.64329432  -101729.99757851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59222936
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63146579 eV

  energy without entropy =     -934.63146579  energy(sigma->0) =     -934.63146579


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.06: real time    1.06
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.61

 eigenvalue-minimisations  :  5889
 total energy-change (2. order) :-0.4878370E-05  (-0.3802701E-05)
 number of electron     864.0000076 magnetization 
 augmentation part      122.8613231 magnetization 

 Broyden mixing:
  rms(total) = 0.20504E-03    rms(broyden)= 0.20477E-03
  rms(prec ) = 0.21221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7189
  4.7574  3.1049  2.7323  2.4021  1.8230  1.0634  1.0634  0.8743  0.8743  1.0198
  1.0198  0.9262  0.6841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17283.70007791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53769534
  PAW double counting   =    101733.94907731  -101730.26980651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61749100
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63147067 eV

  energy without entropy =     -934.63147067  energy(sigma->0) =     -934.63147067


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.00: real time    1.00
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) :-0.2029527E-05  (-0.9449129E-06)
 number of electron     864.0000076 magnetization 
 augmentation part      122.8610756 magnetization 

 Broyden mixing:
  rms(total) = 0.12136E-03    rms(broyden)= 0.12127E-03
  rms(prec ) = 0.12814E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6595
  4.5271  3.2462  2.7804  2.3863  1.7496  1.0406  1.0406  1.0569  1.0569  0.9835
  0.9512  0.9512  0.8230  0.6392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17283.72521127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53884251
  PAW double counting   =    101734.43232323  -101730.72291094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.62364831
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63147270 eV

  energy without entropy =     -934.63147270  energy(sigma->0) =     -934.63147270


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  4494
 total energy-change (2. order) : 0.7086783E-08  (-0.9108335E-06)
 number of electron     864.0000076 magnetization 
 augmentation part      122.8610756 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.17827030
  -Hartree energ DENC   =    -17283.71452864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53855269
  PAW double counting   =    101734.35303939  -101730.65869991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61896831
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63147269 eV

  energy without entropy =     -934.63147269  energy(sigma->0) =     -934.63147269


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




 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 -71.4763       2 -71.4908       3 -71.4847       4 -71.5241       5 -71.4854
       6 -71.4511       7 -71.5116       8 -71.5135       9 -71.4843      10 -71.5530
      11 -71.4738      12 -71.4800      13 -71.5041      14 -71.5381      15 -71.4811
      16 -71.5350      17 -71.4730      18 -71.4937      19 -71.5355      20 -71.5028
      21 -71.4771      22 -71.4847      23 -71.4946      24 -71.4452      25 -71.5118
      26 -71.4943      27 -71.4904      28 -71.4947      29 -71.5145      30 -71.4396
      31 -71.4971      32 -71.4893      33 -71.4980      34 -71.4836      35 -71.5216
      36 -71.4411      37 -71.7326      38 -71.7271      39 -71.7053      40 -71.7548
      41 -71.7287      42 -71.6997      43 -71.7270      44 -71.7453      45 -71.7075
      46 -71.7327      47 -71.7257      48 -71.7160      49 -71.6909      50 -71.7503
      51 -71.6982      52 -71.7044      53 -71.7328      54 -71.6960      55 -71.6843
      56 -71.7214      57 -71.6893      58 -71.6932      59 -71.7053      60 -71.6747
      61 -71.7285      62 -71.7148      63 -71.6874      64 -71.7817      65 -71.6983
      66 -71.6796      67 -71.7179      68 -71.7151      69 -71.6892      70 -71.7633
      71 -71.6942      72 -71.6837      73 -71.2505      74 -71.0408      75 -71.2135
      76 -71.3358      77 -71.0675      78 -71.0911      79 -44.6352      80 -44.6225
      81 -44.5990      82 -44.7042      83 -44.6028      84 -44.6019      85 -44.6615
      86 -44.6205      87 -44.6057      88 -44.7522      89 -44.6179      90 -44.5794
      91 -44.6049      92 -44.6344      93 -44.5965      94 -44.6502      95 -44.6020
      96 -44.6110      97 -44.8672      98 -44.9665      99 -44.9039     100 -44.9935
     101 -44.8290     102 -44.8400     103 -44.8397     104 -44.8542     105 -44.8629
     106 -44.8787     107 -44.8542     108 -44.7614     109 -86.5351     110 -86.5634
     111 -86.5254     112 -86.5661     113 -86.5534     114 -86.5216     115 -86.5618
     116 -86.5611     117 -86.5256     118 -86.5939     119 -86.5444     120 -86.5329
     121 -86.5544     122 -86.5729     123 -86.5282     124 -86.5759     125 -86.5429
     126 -86.5432     127 -36.1935     128 -35.7120     129 -35.7153     130 -36.0683
     131 -35.6007     132 -35.9646
 
 
 
 E-fermi :   2.0879     XC(G=0): -10.0063     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0985      2.00000
      2     -36.0719      2.00000
      3     -36.0161      2.00000
      4     -35.9979      2.00000
      5     -35.9868      2.00000
      6     -35.9822      2.00000
      7     -35.9787      2.00000
      8     -35.9719      2.00000
      9     -35.9630      2.00000
     10     -35.9505      2.00000
     11     -35.9446      2.00000
     12     -35.8865      2.00000
     13     -35.8680      2.00000
     14     -35.8319      2.00000
     15     -35.7830      2.00000
     16     -35.7798      2.00000
     17     -35.7620      2.00000
     18     -35.7559      2.00000
     19     -35.7449      2.00000
     20     -35.7429      2.00000
     21     -35.7395      2.00000
     22     -35.7339      2.00000
     23     -35.7336      2.00000
     24     -35.7305      2.00000
     25     -35.7261      2.00000
     26     -35.7248      2.00000
     27     -35.7246      2.00000
     28     -35.7238      2.00000
     29     -35.7211      2.00000
     30     -35.7045      2.00000
     31     -18.3270      2.00000
     32     -18.2992      2.00000
     33     -18.2956      2.00000
     34     -18.2899      2.00000
     35     -18.2758      2.00000
     36     -18.2592      2.00000
     37     -18.2526      2.00000
     38     -18.2454      2.00000
     39     -18.2434      2.00000
     40     -18.2228      2.00000
     41     -18.2166      2.00000
     42     -18.1700      2.00000
     43     -18.1657      2.00000
     44     -18.1589      2.00000
     45     -18.1532      2.00000
     46     -18.1461      2.00000
     47     -18.0720      2.00000
     48     -18.0603      2.00000
     49     -17.5665      2.00000
     50     -17.4504      2.00000
     51     -17.4436      2.00000
     52     -17.3172      2.00000
     53     -17.2891      2.00000
     54     -17.2705      2.00000
     55     -17.2623      2.00000
     56     -17.2576      2.00000
     57     -17.2395      2.00000
     58     -17.2352      2.00000
     59     -17.2229      2.00000
     60     -17.2201      2.00000
     61     -17.2150      2.00000
     62     -17.1877      2.00000
     63     -17.1829      2.00000
     64     -17.1801      2.00000
     65     -17.1780      2.00000
     66     -17.1745      2.00000
     67     -17.1615      2.00000
     68     -17.1431      2.00000
     69     -17.1248      2.00000
     70     -17.1160      2.00000
     71     -17.1087      2.00000
     72     -17.1039      2.00000
     73     -17.0994      2.00000
     74     -17.0888      2.00000
     75     -17.0842      2.00000
     76     -17.0780      2.00000
     77     -17.0779      2.00000
     78     -17.0731      2.00000
     79     -17.0713      2.00000
     80     -17.0614      2.00000
     81     -17.0587      2.00000
     82     -17.0430      2.00000
     83     -17.0393      2.00000
     84     -17.0348      2.00000
     85     -17.0317      2.00000
     86     -17.0268      2.00000
     87     -17.0239      2.00000
     88     -17.0019      2.00000
     89     -16.9902      2.00000
     90     -16.9651      2.00000
     91     -16.9635      2.00000
     92     -16.9561      2.00000
     93     -16.9531      2.00000
     94     -16.9413      2.00000
     95     -16.9408      2.00000
     96     -16.9090      2.00000
     97     -16.9030      2.00000
     98     -16.9007      2.00000
     99     -16.8939      2.00000
    100     -16.8922      2.00000
    101     -16.8906      2.00000
    102     -16.8847      2.00000
    103     -16.8798      2.00000
    104     -16.8772      2.00000
    105     -16.8749      2.00000
    106     -16.8710      2.00000
    107     -16.8688      2.00000
    108     -16.8641      2.00000
    109     -16.8577      2.00000
    110     -16.8559      2.00000
    111     -16.8431      2.00000
    112     -16.8410      2.00000
    113     -16.8364      2.00000
    114     -16.8347      2.00000
    115     -16.8305      2.00000
    116     -16.8083      2.00000
    117     -16.8049      2.00000
    118     -16.7943      2.00000
    119     -16.7865      2.00000
    120     -16.7838      2.00000
    121     -16.7801      2.00000
    122     -16.7405      2.00000
    123     -16.7328      2.00000
    124     -16.7076      2.00000
    125     -16.6963      2.00000
    126     -16.6927      2.00000
    127     -16.6907      2.00000
    128     -16.6880      2.00000
    129     -16.6840      2.00000
    130     -16.6828      2.00000
    131     -16.6472      2.00000
    132     -16.6412      2.00000
    133     -16.6367      2.00000
    134     -16.6309      2.00000
    135     -16.6118      2.00000
    136     -16.6106      2.00000
    137     -16.5949      2.00000
    138     -16.5934      2.00000
    139     -15.5863      2.00000
    140     -15.4460      2.00000
    141     -15.4384      2.00000
    142     -15.4345      2.00000
    143     -15.4263      2.00000
    144     -15.3870      2.00000
    145     -15.3840      2.00000
    146     -15.3756      2.00000
    147     -15.3718      2.00000
    148     -15.3637      2.00000
    149     -15.3572      2.00000
    150     -15.3449      2.00000
    151     -15.3201      2.00000
    152     -15.3174      2.00000
    153     -15.3111      2.00000
    154     -15.3083      2.00000
    155     -15.2622      2.00000
    156     -15.2449      2.00000
    157     -15.2383      2.00000
    158     -15.2349      2.00000
    159     -15.2298      2.00000
    160     -15.2267      2.00000
    161     -15.2214      2.00000
    162     -15.2061      2.00000
    163     -15.2028      2.00000
    164     -15.1950      2.00000
    165     -15.1877      2.00000
    166     -15.1871      2.00000
    167     -15.1827      2.00000
    168     -15.1777      2.00000
    169     -15.1704      2.00000
    170     -15.1675      2.00000
    171     -15.1615      2.00000
    172     -15.1501      2.00000
    173     -15.1403      2.00000
    174     -15.1389      2.00000
    175     -15.1236      2.00000
    176     -15.1009      2.00000
    177     -15.0955      2.00000
    178     -15.0896      2.00000
    179     -15.0882      2.00000
    180     -15.0856      2.00000
    181     -15.0799      2.00000
    182     -15.0543      2.00000
    183     -15.0505      2.00000
    184     -15.0462      2.00000
    185     -15.0401      2.00000
    186     -15.0325      2.00000
    187     -15.0308      2.00000
    188     -15.0178      2.00000
    189     -15.0079      2.00000
    190     -14.9518      2.00000
    191     -14.9498      2.00000
    192     -14.9461      2.00000
    193     -14.9320      2.00000
    194     -14.8010      2.00000
    195     -14.7784      2.00000
    196     -14.6531      2.00000
    197     -14.6381      2.00000
    198     -14.6032      2.00000
    199      -5.3289      2.00000
    200      -5.1815      2.00000
    201      -5.1779      2.00000
    202      -5.0046      2.00000
    203      -4.9997      2.00000
    204      -4.9331      2.00000
    205      -4.9272      2.00000
    206      -4.9118      2.00000
    207      -4.9103      2.00000
    208      -4.9037      2.00000
    209      -4.8964      2.00000
    210      -4.8560      2.00000
    211      -4.8460      2.00000
    212      -4.8270      2.00000
    213      -4.8236      2.00000
    214      -4.8222      2.00000
    215      -4.8125      2.00000
    216      -4.8054      2.00000
    217      -3.2789      2.00000
    218      -3.1306      2.00000
    219      -3.0840      2.00000
    220      -3.0750      2.00000
    221      -3.0402      2.00000
    222      -3.0254      2.00000
    223      -3.0198      2.00000
    224      -3.0155      2.00000
    225      -3.0100      2.00000
    226      -2.9920      2.00000
    227      -2.9892      2.00000
    228      -2.9863      2.00000
    229      -2.9823      2.00000
    230      -2.9777      2.00000
    231      -2.9736      2.00000
    232      -2.9362      2.00000
    233      -2.9306      2.00000
    234      -2.9233      2.00000
    235      -2.8741      2.00000
    236      -2.8553      2.00000
    237      -2.8051      2.00000
    238      -2.7832      2.00000
    239      -2.7743      2.00000
    240      -2.7465      2.00000
    241      -2.7455      2.00000
    242      -2.7288      2.00000
    243      -2.6858      2.00000
    244      -2.6524      2.00000
    245      -2.6453      2.00000
    246      -2.6438      2.00000
    247      -2.6405      2.00000
    248      -2.6289      2.00000
    249      -2.6152      2.00000
    250      -2.6027      2.00000
    251      -2.5735      2.00000
    252      -2.5582      2.00000
    253      -2.5521      2.00000
    254      -2.5477      2.00000
    255      -2.5436      2.00000
    256      -2.5410      2.00000
    257      -2.5090      2.00000
    258      -2.4831      2.00000
    259      -2.4723      2.00000
    260      -2.4697      2.00000
    261      -2.4616      2.00000
    262      -2.4581      2.00000
    263      -2.4464      2.00000
    264      -2.4276      2.00000
    265      -2.4223      2.00000
    266      -2.4167      2.00000
    267      -2.4094      2.00000
    268      -2.4086      2.00000
    269      -2.4014      2.00000
    270      -2.3555      2.00000
    271      -2.3340      2.00000
    272      -2.3297      2.00000
    273      -2.2998      2.00000
    274      -2.0332      2.00000
    275      -1.9081      2.00000
    276      -1.7365      2.00000
    277      -1.1139      2.00000
    278      -1.0934      2.00000
    279      -1.0743      2.00000
    280      -1.0606      2.00000
    281      -1.0386      2.00000
    282      -1.0143      2.00000
    283      -0.8897      2.00000
    284      -0.8725      2.00000
    285      -0.8696      2.00000
    286      -0.8592      2.00000
    287      -0.7937      2.00000
    288      -0.7839      2.00000
    289      -0.7489      2.00000
    290      -0.7361      2.00000
    291      -0.7173      2.00000
    292      -0.6923      2.00000
    293      -0.6866      2.00000
    294      -0.6845      2.00000
    295      -0.6730      2.00000
    296      -0.6643      2.00000
    297      -0.6491      2.00000
    298      -0.6140      2.00000
    299      -0.5317      2.00000
    300      -0.5221      2.00000
    301      -0.5199      2.00000
    302      -0.5065      2.00000
    303      -0.5052      2.00000
    304      -0.4963      2.00000
    305      -0.4894      2.00000
    306      -0.4722      2.00000
    307      -0.4636      2.00000
    308      -0.4623      2.00000
    309      -0.4510      2.00000
    310      -0.4452      2.00000
    311      -0.4370      2.00000
    312      -0.4020      2.00000
    313      -0.3980      2.00000
    314      -0.3924      2.00000
    315      -0.3817      2.00000
    316      -0.3588      2.00000
    317      -0.3511      2.00000
    318      -0.3464      2.00000
    319      -0.3368      2.00000
    320      -0.3237      2.00000
    321      -0.3094      2.00000
    322      -0.2998      2.00000
    323      -0.2932      2.00000
    324      -0.2799      2.00000
    325      -0.2711      2.00000
    326      -0.2631      2.00000
    327      -0.2582      2.00000
    328      -0.2483      2.00000
    329      -0.0612      2.00000
    330      -0.0596      2.00000
    331       0.0046      2.00000
    332       0.0178      2.00000
    333       0.0392      2.00000
    334       0.0420      2.00000
    335       0.0451      2.00000
    336       0.0493      2.00000
    337       0.0515      2.00000
    338       0.0996      2.00000
    339       0.1059      2.00000
    340       0.1150      2.00000
    341       0.1245      2.00000
    342       0.1311      2.00000
    343       0.1369      2.00000
    344       0.1742      2.00000
    345       0.1830      2.00000
    346       0.1890      2.00000
    347       0.1928      2.00000
    348       0.1974      2.00000
    349       0.2044      2.00000
    350       0.2063      2.00000
    351       0.2403      2.00000
    352       0.2454      2.00000
    353       0.2556      2.00000
    354       0.2639      2.00000
    355       0.2754      2.00000
    356       0.2810      2.00000
    357       0.2920      2.00000
    358       0.2947      2.00000
    359       0.3758      2.00000
    360       0.3901      2.00000
    361       0.4090      2.00000
    362       0.4189      2.00000
    363       0.4226      2.00000
    364       0.4561      2.00000
    365       0.4724      2.00000
    366       0.6861      2.00000
    367       0.8714      2.00000
    368       0.8962      2.00000
    369       0.9282      2.00000
    370       0.9462      2.00000
    371       0.9526      2.00000
    372       0.9624      2.00000
    373       0.9814      2.00000
    374       0.9958      2.00000
    375       0.9973      2.00000
    376       1.0008      2.00000
    377       1.0268      2.00000
    378       1.0403      2.00000
    379       1.0636      2.00000
    380       1.1261      2.00000
    381       1.1337      2.00000
    382       1.1872      2.00000
    383       1.1926      2.00000
    384       1.2043      2.00000
    385       1.2362      2.00000
    386       1.2382      2.00000
    387       1.2485      2.00000
    388       1.2535      2.00000
    389       1.2567      2.00000
    390       1.2622      2.00000
    391       1.2712      2.00000
    392       1.2731      2.00000
    393       1.2958      2.00000
    394       1.3004      2.00000
    395       1.3083      2.00000
    396       1.3097      2.00000
    397       1.3242      2.00000
    398       1.3407      2.00000
    399       1.3635      2.00000
    400       1.3761      2.00000
    401       1.3823      2.00000
    402       1.3967      2.00000
    403       1.4076      2.00000
    404       1.4275      2.00000
    405       1.4312      2.00000
    406       1.4425      2.00000
    407       1.4597      2.00000
    408       1.4862      2.00000
    409       1.4895      2.00000
    410       1.5343      2.00000
    411       1.5385      2.00000
    412       1.5416      2.00000
    413       1.5705      2.00000
    414       1.5722      2.00000
    415       1.6287      2.00000
    416       1.6321      2.00000
    417       1.6412      2.00000
    418       1.6551      2.00000
    419       1.6588      2.00000
    420       1.6816      2.00000
    421       1.6882      2.00000
    422       1.6916      2.00000
    423       1.6984      2.00000
    424       1.7077      2.00000
    425       1.7151      2.00000
    426       1.7287      2.00000
    427       1.7377      2.00000
    428       1.7426      2.00000
    429       1.7686      2.00000
    430       1.7880      2.00000
    431       1.8033      2.00000
    432       1.8074      2.00000
    433       7.1197      0.00000
    434       7.7069      0.00000
    435       7.8091      0.00000
    436       8.1701      0.00000
    437       8.3860      0.00000
    438       8.4659      0.00000
    439       8.4910      0.00000
    440       8.5201      0.00000
    441       8.5364      0.00000
    442       8.5615      0.00000
    443       8.5656      0.00000
    444       8.5759      0.00000
    445       8.5869      0.00000
    446       8.5962      0.00000
    447       8.6354      0.00000
    448       8.6588      0.00000
    449       8.6727      0.00000
    450       8.6951      0.00000
    451       8.7228      0.00000
    452       8.7283      0.00000
    453       8.7435      0.00000
    454       8.7479      0.00000
    455       8.7947      0.00000
    456       8.8032      0.00000
    457       8.8911      0.00000
    458       8.9279      0.00000
    459       8.9353      0.00000
    460       8.9799      0.00000
    461       9.0197      0.00000
    462       9.0355      0.00000
    463       9.0454      0.00000
    464       9.0558      0.00000
    465       9.0626      0.00000
    466       9.0677      0.00000
    467       9.0806      0.00000
    468       9.0941      0.00000
    469       9.0973      0.00000
    470       9.1335      0.00000
    471       9.1427      0.00000
    472       9.1693      0.00000
    473       9.1955      0.00000
    474       9.2083      0.00000
    475       9.2374      0.00000
    476       9.2476      0.00000
    477       9.2550      0.00000
    478       9.2616      0.00000
    479       9.2676      0.00000
    480       9.2739      0.00000
    481       9.2790      0.00000
    482       9.2915      0.00000
    483       9.2997      0.00000
    484       9.3138      0.00000
    485       9.3388      0.00000
    486       9.3567      0.00000
    487       9.3787      0.00000
    488       9.3945      0.00000
    489       9.4122      0.00000
    490       9.4954      0.00000
    491       9.5102      0.00000
    492       9.5207      0.00000
    493       9.5414      0.00000
    494       9.5506      0.00000
    495       9.5591      0.00000
    496       9.5639      0.00000
    497       9.5784      0.00000
    498       9.5846      0.00000
    499       9.5985      0.00000
    500       9.6071      0.00000
    501       9.6176      0.00000
    502       9.6328      0.00000
    503       9.6369      0.00000
    504       9.6644      0.00000
    505       9.6828      0.00000
    506       9.6888      0.00000
    507       9.7052      0.00000
    508       9.7182      0.00000
    509       9.7301      0.00000
    510       9.7493      0.00000
    511       9.7624      0.00000
    512       9.7834      0.00000
    513       9.7964      0.00000
    514       9.8138      0.00000
    515       9.8226      0.00000
    516       9.8410      0.00000
    517       9.8770      0.00000
    518       9.9105      0.00000
    519       9.9585      0.00000
    520      10.0252      0.00000
    521      10.0597      0.00000
    522      10.0981      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0985      2.00000
      2     -36.0719      2.00000
      3     -36.0161      2.00000
      4     -35.9979      2.00000
      5     -35.9868      2.00000
      6     -35.9822      2.00000
      7     -35.9786      2.00000
      8     -35.9719      2.00000
      9     -35.9630      2.00000
     10     -35.9505      2.00000
     11     -35.9446      2.00000
     12     -35.8865      2.00000
     13     -35.8680      2.00000
     14     -35.8319      2.00000
     15     -35.7830      2.00000
     16     -35.7798      2.00000
     17     -35.7620      2.00000
     18     -35.7559      2.00000
     19     -35.7449      2.00000
     20     -35.7429      2.00000
     21     -35.7395      2.00000
     22     -35.7339      2.00000
     23     -35.7336      2.00000
     24     -35.7305      2.00000
     25     -35.7261      2.00000
     26     -35.7248      2.00000
     27     -35.7246      2.00000
     28     -35.7237      2.00000
     29     -35.7211      2.00000
     30     -35.7045      2.00000
     31     -18.3263      2.00000
     32     -18.3040      2.00000
     33     -18.2952      2.00000
     34     -18.2895      2.00000
     35     -18.2778      2.00000
     36     -18.2754      2.00000
     37     -18.2590      2.00000
     38     -18.2528      2.00000
     39     -18.2354      2.00000
     40     -18.2232      2.00000
     41     -18.2213      2.00000
     42     -18.2017      2.00000
     43     -18.1675      2.00000
     44     -18.1603      2.00000
     45     -18.1246      2.00000
     46     -18.1202      2.00000
     47     -18.1170      2.00000
     48     -18.0236      2.00000
     49     -17.4242      2.00000
     50     -17.3985      2.00000
     51     -17.3682      2.00000
     52     -17.3654      2.00000
     53     -17.3509      2.00000
     54     -17.3401      2.00000
     55     -17.2867      2.00000
     56     -17.2566      2.00000
     57     -17.2471      2.00000
     58     -17.2288      2.00000
     59     -17.2253      2.00000
     60     -17.2222      2.00000
     61     -17.2111      2.00000
     62     -17.2028      2.00000
     63     -17.1914      2.00000
     64     -17.1818      2.00000
     65     -17.1700      2.00000
     66     -17.1605      2.00000
     67     -17.1561      2.00000
     68     -17.1504      2.00000
     69     -17.1434      2.00000
     70     -17.1339      2.00000
     71     -17.1248      2.00000
     72     -17.1199      2.00000
     73     -17.1134      2.00000
     74     -17.1076      2.00000
     75     -17.1016      2.00000
     76     -17.0880      2.00000
     77     -17.0768      2.00000
     78     -17.0605      2.00000
     79     -17.0596      2.00000
     80     -17.0535      2.00000
     81     -17.0443      2.00000
     82     -17.0427      2.00000
     83     -17.0373      2.00000
     84     -17.0323      2.00000
     85     -17.0196      2.00000
     86     -17.0155      2.00000
     87     -17.0004      2.00000
     88     -16.9934      2.00000
     89     -16.9881      2.00000
     90     -16.9732      2.00000
     91     -16.9642      2.00000
     92     -16.9519      2.00000
     93     -16.9412      2.00000
     94     -16.9359      2.00000
     95     -16.9254      2.00000
     96     -16.9216      2.00000
     97     -16.9140      2.00000
     98     -16.9106      2.00000
     99     -16.9007      2.00000
    100     -16.8979      2.00000
    101     -16.8917      2.00000
    102     -16.8863      2.00000
    103     -16.8853      2.00000
    104     -16.8834      2.00000
    105     -16.8719      2.00000
    106     -16.8650      2.00000
    107     -16.8641      2.00000
    108     -16.8607      2.00000
    109     -16.8564      2.00000
    110     -16.8495      2.00000
    111     -16.8448      2.00000
    112     -16.8421      2.00000
    113     -16.8324      2.00000
    114     -16.8302      2.00000
    115     -16.8242      2.00000
    116     -16.8039      2.00000
    117     -16.7979      2.00000
    118     -16.7957      2.00000
    119     -16.7887      2.00000
    120     -16.7865      2.00000
    121     -16.7820      2.00000
    122     -16.7626      2.00000
    123     -16.7397      2.00000
    124     -16.7312      2.00000
    125     -16.7167      2.00000
    126     -16.7112      2.00000
    127     -16.6896      2.00000
    128     -16.6774      2.00000
    129     -16.6633      2.00000
    130     -16.6587      2.00000
    131     -16.6460      2.00000
    132     -16.6329      2.00000
    133     -16.6273      2.00000
    134     -16.6246      2.00000
    135     -16.6195      2.00000
    136     -16.6165      2.00000
    137     -16.6003      2.00000
    138     -16.5972      2.00000
    139     -15.5177      2.00000
    140     -15.4813      2.00000
    141     -15.4310      2.00000
    142     -15.4238      2.00000
    143     -15.4189      2.00000
    144     -15.4170      2.00000
    145     -15.3861      2.00000
    146     -15.3827      2.00000
    147     -15.3720      2.00000
    148     -15.3546      2.00000
    149     -15.3512      2.00000
    150     -15.3420      2.00000
    151     -15.3396      2.00000
    152     -15.3257      2.00000
    153     -15.3167      2.00000
    154     -15.3108      2.00000
    155     -15.3066      2.00000
    156     -15.3015      2.00000
    157     -15.2630      2.00000
    158     -15.2583      2.00000
    159     -15.2533      2.00000
    160     -15.2495      2.00000
    161     -15.2202      2.00000
    162     -15.2156      2.00000
    163     -15.2110      2.00000
    164     -15.2068      2.00000
    165     -15.2022      2.00000
    166     -15.1953      2.00000
    167     -15.1802      2.00000
    168     -15.1776      2.00000
    169     -15.1661      2.00000
    170     -15.1568      2.00000
    171     -15.1372      2.00000
    172     -15.1340      2.00000
    173     -15.1158      2.00000
    174     -15.1062      2.00000
    175     -15.1018      2.00000
    176     -15.0919      2.00000
    177     -15.0884      2.00000
    178     -15.0794      2.00000
    179     -15.0741      2.00000
    180     -15.0710      2.00000
    181     -15.0658      2.00000
    182     -15.0592      2.00000
    183     -15.0565      2.00000
    184     -15.0471      2.00000
    185     -15.0458      2.00000
    186     -15.0372      2.00000
    187     -15.0352      2.00000
    188     -15.0053      2.00000
    189     -14.9957      2.00000
    190     -14.9676      2.00000
    191     -14.9521      2.00000
    192     -14.9388      2.00000
    193     -14.9027      2.00000
    194     -14.7841      2.00000
    195     -14.7656      2.00000
    196     -14.6510      2.00000
    197     -14.6372      2.00000
    198     -14.6010      2.00000
    199      -5.1937      2.00000
    200      -5.1274      2.00000
    201      -5.0822      2.00000
    202      -5.0779      2.00000
    203      -5.0094      2.00000
    204      -5.0057      2.00000
    205      -4.9950      2.00000
    206      -4.9385      2.00000
    207      -4.9295      2.00000
    208      -4.9203      2.00000
    209      -4.9177      2.00000
    210      -4.9044      2.00000
    211      -4.8486      2.00000
    212      -4.8410      2.00000
    213      -4.8170      2.00000
    214      -4.7937      2.00000
    215      -4.7862      2.00000
    216      -4.7365      2.00000
    217      -3.3123      2.00000
    218      -3.2609      2.00000
    219      -3.2488      2.00000
    220      -3.2226      2.00000
    221      -3.2106      2.00000
    222      -3.1914      2.00000
    223      -3.1861      2.00000
    224      -3.0179      2.00000
    225      -2.9985      2.00000
    226      -2.9761      2.00000
    227      -2.9739      2.00000
    228      -2.9616      2.00000
    229      -2.9534      2.00000
    230      -2.9327      2.00000
    231      -2.8934      2.00000
    232      -2.8879      2.00000
    233      -2.8756      2.00000
    234      -2.8653      2.00000
    235      -2.8636      2.00000
    236      -2.8532      2.00000
    237      -2.8428      2.00000
    238      -2.8197      2.00000
    239      -2.8106      2.00000
    240      -2.8022      2.00000
    241      -2.7904      2.00000
    242      -2.7856      2.00000
    243      -2.7367      2.00000
    244      -2.7252      2.00000
    245      -2.6682      2.00000
    246      -2.6478      2.00000
    247      -2.6421      2.00000
    248      -2.6197      2.00000
    249      -2.6170      2.00000
    250      -2.6118      2.00000
    251      -2.5888      2.00000
    252      -2.5761      2.00000
    253      -2.5597      2.00000
    254      -2.5380      2.00000
    255      -2.4874      2.00000
    256      -2.4726      2.00000
    257      -2.4611      2.00000
    258      -2.4493      2.00000
    259      -2.4409      2.00000
    260      -2.4333      2.00000
    261      -2.4260      2.00000
    262      -2.4171      2.00000
    263      -2.4153      2.00000
    264      -2.3813      2.00000
    265      -2.3715      2.00000
    266      -2.3553      2.00000
    267      -2.3405      2.00000
    268      -2.3340      2.00000
    269      -2.3271      2.00000
    270      -2.3125      2.00000
    271      -2.2821      2.00000
    272      -2.2571      2.00000
    273      -2.2172      2.00000
    274      -2.0329      2.00000
    275      -1.9022      2.00000
    276      -1.7143      2.00000
    277      -1.0575      2.00000
    278      -0.9899      2.00000
    279      -0.9848      2.00000
    280      -0.9827      2.00000
    281      -0.9778      2.00000
    282      -0.9642      2.00000
    283      -0.9477      2.00000
    284      -0.8433      2.00000
    285      -0.8412      2.00000
    286      -0.8240      2.00000
    287      -0.8035      2.00000
    288      -0.7915      2.00000
    289      -0.7880      2.00000
    290      -0.7760      2.00000
    291      -0.7550      2.00000
    292      -0.6696      2.00000
    293      -0.6665      2.00000
    294      -0.6202      2.00000
    295      -0.6140      2.00000
    296      -0.5857      2.00000
    297      -0.5752      2.00000
    298      -0.5707      2.00000
    299      -0.5572      2.00000
    300      -0.5523      2.00000
    301      -0.5518      2.00000
    302      -0.5483      2.00000
    303      -0.5346      2.00000
    304      -0.4963      2.00000
    305      -0.4917      2.00000
    306      -0.4837      2.00000
    307      -0.4729      2.00000
    308      -0.4713      2.00000
    309      -0.4563      2.00000
    310      -0.4518      2.00000
    311      -0.4458      2.00000
    312      -0.4373      2.00000
    313      -0.4040      2.00000
    314      -0.3946      2.00000
    315      -0.3927      2.00000
    316      -0.3541      2.00000
    317      -0.3478      2.00000
    318      -0.3264      2.00000
    319      -0.3221      2.00000
    320      -0.3165      2.00000
    321      -0.3073      2.00000
    322      -0.2983      2.00000
    323      -0.2739      2.00000
    324      -0.2521      2.00000
    325      -0.2503      2.00000
    326      -0.2461      2.00000
    327      -0.2147      2.00000
    328      -0.1941      2.00000
    329      -0.1910      2.00000
    330      -0.1465      2.00000
    331      -0.1086      2.00000
    332      -0.0894      2.00000
    333      -0.0517      2.00000
    334      -0.0493      2.00000
    335      -0.0408      2.00000
    336      -0.0331      2.00000
    337       0.0320      2.00000
    338       0.0468      2.00000
    339       0.0710      2.00000
    340       0.0924      2.00000
    341       0.1026      2.00000
    342       0.1067      2.00000
    343       0.1404      2.00000
    344       0.1462      2.00000
    345       0.1604      2.00000
    346       0.1719      2.00000
    347       0.1737      2.00000
    348       0.1879      2.00000
    349       0.2116      2.00000
    350       0.2171      2.00000
    351       0.2266      2.00000
    352       0.2354      2.00000
    353       0.2771      2.00000
    354       0.3091      2.00000
    355       0.3234      2.00000
    356       0.3315      2.00000
    357       0.3338      2.00000
    358       0.4238      2.00000
    359       0.4323      2.00000
    360       0.4469      2.00000
    361       0.4820      2.00000
    362       0.4848      2.00000
    363       0.5022      2.00000
    364       0.5101      2.00000
    365       0.5208      2.00000
    366       0.5705      2.00000
    367       0.8383      2.00000
    368       0.8895      2.00000
    369       0.9097      2.00000
    370       0.9350      2.00000
    371       0.9444      2.00000
    372       0.9724      2.00000
    373       1.0071      2.00000
    374       1.0388      2.00000
    375       1.0520      2.00000
    376       1.0801      2.00000
    377       1.0931      2.00000
    378       1.0990      2.00000
    379       1.1249      2.00000
    380       1.1427      2.00000
    381       1.1597      2.00000
    382       1.1752      2.00000
    383       1.1792      2.00000
    384       1.1985      2.00000
    385       1.2061      2.00000
    386       1.2157      2.00000
    387       1.2273      2.00000
    388       1.2312      2.00000
    389       1.2474      2.00000
    390       1.2616      2.00000
    391       1.2707      2.00000
    392       1.2817      2.00000
    393       1.2877      2.00000
    394       1.3044      2.00000
    395       1.3193      2.00000
    396       1.3235      2.00000
    397       1.3420      2.00000
    398       1.3459      2.00000
    399       1.3562      2.00000
    400       1.3669      2.00000
    401       1.3780      2.00000
    402       1.3849      2.00000
    403       1.4090      2.00000
    404       1.4157      2.00000
    405       1.4343      2.00000
    406       1.4434      2.00000
    407       1.4657      2.00000
    408       1.4761      2.00000
    409       1.4812      2.00000
    410       1.4946      2.00000
    411       1.5025      2.00000
    412       1.5154      2.00000
    413       1.5392      2.00000
    414       1.5463      2.00000
    415       1.5567      2.00000
    416       1.5653      2.00000
    417       1.5758      2.00000
    418       1.5847      2.00000
    419       1.5884      2.00000
    420       1.5952      2.00000
    421       1.6139      2.00000
    422       1.6321      2.00000
    423       1.6407      2.00000
    424       1.6692      2.00000
    425       1.6771      2.00000
    426       1.7374      2.00000
    427       1.7626      2.00000
    428       1.7726      2.00000
    429       1.7875      2.00000
    430       1.7980      2.00000
    431       1.8081      2.00000
    432       1.8253      2.00000
    433       7.6783      0.00000
    434       8.1028      0.00000
    435       8.1093      0.00000
    436       8.1510      0.00000
    437       8.2591      0.00000
    438       8.4161      0.00000
    439       8.4346      0.00000
    440       8.4549      0.00000
    441       8.4655      0.00000
    442       8.4914      0.00000
    443       8.5101      0.00000
    444       8.5608      0.00000
    445       8.5707      0.00000
    446       8.6104      0.00000
    447       8.6322      0.00000
    448       8.6545      0.00000
    449       8.6956      0.00000
    450       8.7502      0.00000
    451       8.7750      0.00000
    452       8.7855      0.00000
    453       8.8145      0.00000
    454       8.8488      0.00000
    455       8.8684      0.00000
    456       8.8757      0.00000
    457       8.8849      0.00000
    458       8.9039      0.00000
    459       8.9119      0.00000
    460       8.9469      0.00000
    461       8.9486      0.00000
    462       8.9866      0.00000
    463       8.9963      0.00000
    464       9.0007      0.00000
    465       9.0094      0.00000
    466       9.0562      0.00000
    467       9.0793      0.00000
    468       9.1012      0.00000
    469       9.1338      0.00000
    470       9.1416      0.00000
    471       9.1490      0.00000
    472       9.1659      0.00000
    473       9.1740      0.00000
    474       9.2041      0.00000
    475       9.2259      0.00000
    476       9.2384      0.00000
    477       9.2528      0.00000
    478       9.2658      0.00000
    479       9.2803      0.00000
    480       9.2909      0.00000
    481       9.3216      0.00000
    482       9.3299      0.00000
    483       9.3472      0.00000
    484       9.3569      0.00000
    485       9.3645      0.00000
    486       9.3707      0.00000
    487       9.3826      0.00000
    488       9.3862      0.00000
    489       9.4049      0.00000
    490       9.4104      0.00000
    491       9.4246      0.00000
    492       9.4302      0.00000
    493       9.4416      0.00000
    494       9.4520      0.00000
    495       9.4640      0.00000
    496       9.4777      0.00000
    497       9.4837      0.00000
    498       9.4917      0.00000
    499       9.5079      0.00000
    500       9.5232      0.00000
    501       9.5355      0.00000
    502       9.5481      0.00000
    503       9.5639      0.00000
    504       9.5896      0.00000
    505       9.5939      0.00000
    506       9.6443      0.00000
    507       9.6606      0.00000
    508       9.6744      0.00000
    509       9.7083      0.00000
    510       9.7167      0.00000
    511       9.7431      0.00000
    512       9.7827      0.00000
    513       9.8041      0.00000
    514       9.8321      0.00000
    515       9.8594      0.00000
    516       9.8749      0.00000
    517       9.8962      0.00000
    518       9.9487      0.00000
    519       9.9763      0.00000
    520      10.0126      0.00000
    521      10.0415      0.00000
    522      10.0664      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0985      2.00000
      2     -36.0719      2.00000
      3     -36.0161      2.00000
      4     -35.9979      2.00000
      5     -35.9868      2.00000
      6     -35.9822      2.00000
      7     -35.9786      2.00000
      8     -35.9719      2.00000
      9     -35.9630      2.00000
     10     -35.9505      2.00000
     11     -35.9446      2.00000
     12     -35.8865      2.00000
     13     -35.8680      2.00000
     14     -35.8319      2.00000
     15     -35.7830      2.00000
     16     -35.7798      2.00000
     17     -35.7620      2.00000
     18     -35.7559      2.00000
     19     -35.7449      2.00000
     20     -35.7429      2.00000
     21     -35.7395      2.00000
     22     -35.7339      2.00000
     23     -35.7336      2.00000
     24     -35.7305      2.00000
     25     -35.7260      2.00000
     26     -35.7248      2.00000
     27     -35.7246      2.00000
     28     -35.7238      2.00000
     29     -35.7211      2.00000
     30     -35.7045      2.00000
     31     -18.3282      2.00000
     32     -18.3146      2.00000
     33     -18.2978      2.00000
     34     -18.2885      2.00000
     35     -18.2835      2.00000
     36     -18.2759      2.00000
     37     -18.2621      2.00000
     38     -18.2449      2.00000
     39     -18.2252      2.00000
     40     -18.2214      2.00000
     41     -18.2059      2.00000
     42     -18.1941      2.00000
     43     -18.1656      2.00000
     44     -18.1560      2.00000
     45     -18.1348      2.00000
     46     -18.1304      2.00000
     47     -18.1132      2.00000
     48     -18.0331      2.00000
     49     -17.4181      2.00000
     50     -17.4056      2.00000
     51     -17.3722      2.00000
     52     -17.3624      2.00000
     53     -17.3507      2.00000
     54     -17.3453      2.00000
     55     -17.2808      2.00000
     56     -17.2577      2.00000
     57     -17.2484      2.00000
     58     -17.2271      2.00000
     59     -17.2253      2.00000
     60     -17.2187      2.00000
     61     -17.2106      2.00000
     62     -17.2019      2.00000
     63     -17.1938      2.00000
     64     -17.1825      2.00000
     65     -17.1718      2.00000
     66     -17.1615      2.00000
     67     -17.1552      2.00000
     68     -17.1472      2.00000
     69     -17.1394      2.00000
     70     -17.1327      2.00000
     71     -17.1287      2.00000
     72     -17.1197      2.00000
     73     -17.1150      2.00000
     74     -17.1141      2.00000
     75     -17.1037      2.00000
     76     -17.0818      2.00000
     77     -17.0755      2.00000
     78     -17.0623      2.00000
     79     -17.0587      2.00000
     80     -17.0512      2.00000
     81     -17.0467      2.00000
     82     -17.0431      2.00000
     83     -17.0394      2.00000
     84     -17.0323      2.00000
     85     -17.0168      2.00000
     86     -17.0111      2.00000
     87     -17.0038      2.00000
     88     -16.9928      2.00000
     89     -16.9870      2.00000
     90     -16.9735      2.00000
     91     -16.9659      2.00000
     92     -16.9561      2.00000
     93     -16.9470      2.00000
     94     -16.9340      2.00000
     95     -16.9244      2.00000
     96     -16.9208      2.00000
     97     -16.9192      2.00000
     98     -16.9043      2.00000
     99     -16.8998      2.00000
    100     -16.8980      2.00000
    101     -16.8929      2.00000
    102     -16.8857      2.00000
    103     -16.8854      2.00000
    104     -16.8783      2.00000
    105     -16.8720      2.00000
    106     -16.8653      2.00000
    107     -16.8642      2.00000
    108     -16.8588      2.00000
    109     -16.8555      2.00000
    110     -16.8504      2.00000
    111     -16.8477      2.00000
    112     -16.8395      2.00000
    113     -16.8362      2.00000
    114     -16.8313      2.00000
    115     -16.8166      2.00000
    116     -16.8038      2.00000
    117     -16.8023      2.00000
    118     -16.7996      2.00000
    119     -16.7938      2.00000
    120     -16.7865      2.00000
    121     -16.7815      2.00000
    122     -16.7652      2.00000
    123     -16.7312      2.00000
    124     -16.7270      2.00000
    125     -16.7152      2.00000
    126     -16.7132      2.00000
    127     -16.6901      2.00000
    128     -16.6797      2.00000
    129     -16.6646      2.00000
    130     -16.6559      2.00000
    131     -16.6437      2.00000
    132     -16.6349      2.00000
    133     -16.6293      2.00000
    134     -16.6240      2.00000
    135     -16.6201      2.00000
    136     -16.6152      2.00000
    137     -16.6003      2.00000
    138     -16.5967      2.00000
    139     -15.5213      2.00000
    140     -15.4872      2.00000
    141     -15.4299      2.00000
    142     -15.4266      2.00000
    143     -15.4214      2.00000
    144     -15.4185      2.00000
    145     -15.3921      2.00000
    146     -15.3787      2.00000
    147     -15.3680      2.00000
    148     -15.3513      2.00000
    149     -15.3466      2.00000
    150     -15.3366      2.00000
    151     -15.3327      2.00000
    152     -15.3269      2.00000
    153     -15.3168      2.00000
    154     -15.3110      2.00000
    155     -15.3063      2.00000
    156     -15.2947      2.00000
    157     -15.2700      2.00000
    158     -15.2603      2.00000
    159     -15.2518      2.00000
    160     -15.2454      2.00000
    161     -15.2243      2.00000
    162     -15.2150      2.00000
    163     -15.2100      2.00000
    164     -15.2054      2.00000
    165     -15.2022      2.00000
    166     -15.1949      2.00000
    167     -15.1731      2.00000
    168     -15.1703      2.00000
    169     -15.1660      2.00000
    170     -15.1537      2.00000
    171     -15.1387      2.00000
    172     -15.1372      2.00000
    173     -15.1208      2.00000
    174     -15.1064      2.00000
    175     -15.1026      2.00000
    176     -15.0962      2.00000
    177     -15.0850      2.00000
    178     -15.0820      2.00000
    179     -15.0764      2.00000
    180     -15.0732      2.00000
    181     -15.0652      2.00000
    182     -15.0587      2.00000
    183     -15.0516      2.00000
    184     -15.0475      2.00000
    185     -15.0437      2.00000
    186     -15.0391      2.00000
    187     -15.0315      2.00000
    188     -15.0050      2.00000
    189     -14.9943      2.00000
    190     -14.9713      2.00000
    191     -14.9523      2.00000
    192     -14.9477      2.00000
    193     -14.9038      2.00000
    194     -14.7841      2.00000
    195     -14.7693      2.00000
    196     -14.6512      2.00000
    197     -14.6372      2.00000
    198     -14.6014      2.00000
    199      -5.2004      2.00000
    200      -5.1232      2.00000
    201      -5.0873      2.00000
    202      -5.0811      2.00000
    203      -5.0047      2.00000
    204      -4.9970      2.00000
    205      -4.9954      2.00000
    206      -4.9382      2.00000
    207      -4.9267      2.00000
    208      -4.9196      2.00000
    209      -4.9149      2.00000
    210      -4.9027      2.00000
    211      -4.8545      2.00000
    212      -4.8418      2.00000
    213      -4.8224      2.00000
    214      -4.7916      2.00000
    215      -4.7857      2.00000
    216      -4.7353      2.00000
    217      -3.3013      2.00000
    218      -3.2669      2.00000
    219      -3.2405      2.00000
    220      -3.2126      2.00000
    221      -3.2092      2.00000
    222      -3.1904      2.00000
    223      -3.1843      2.00000
    224      -3.0240      2.00000
    225      -3.0078      2.00000
    226      -2.9850      2.00000
    227      -2.9707      2.00000
    228      -2.9659      2.00000
    229      -2.9533      2.00000
    230      -2.9376      2.00000
    231      -2.8911      2.00000
    232      -2.8850      2.00000
    233      -2.8729      2.00000
    234      -2.8658      2.00000
    235      -2.8624      2.00000
    236      -2.8586      2.00000
    237      -2.8376      2.00000
    238      -2.8237      2.00000
    239      -2.8062      2.00000
    240      -2.8019      2.00000
    241      -2.7983      2.00000
    242      -2.7884      2.00000
    243      -2.7250      2.00000
    244      -2.6914      2.00000
    245      -2.6625      2.00000
    246      -2.6424      2.00000
    247      -2.6373      2.00000
    248      -2.6244      2.00000
    249      -2.6117      2.00000
    250      -2.6081      2.00000
    251      -2.5955      2.00000
    252      -2.5846      2.00000
    253      -2.5457      2.00000
    254      -2.5356      2.00000
    255      -2.4960      2.00000
    256      -2.4849      2.00000
    257      -2.4653      2.00000
    258      -2.4538      2.00000
    259      -2.4433      2.00000
    260      -2.4339      2.00000
    261      -2.4284      2.00000
    262      -2.4225      2.00000
    263      -2.4060      2.00000
    264      -2.3838      2.00000
    265      -2.3718      2.00000
    266      -2.3503      2.00000
    267      -2.3478      2.00000
    268      -2.3380      2.00000
    269      -2.3216      2.00000
    270      -2.3190      2.00000
    271      -2.2905      2.00000
    272      -2.2780      2.00000
    273      -2.2187      2.00000
    274      -2.0271      2.00000
    275      -1.9019      2.00000
    276      -1.7234      2.00000
    277      -1.0644      2.00000
    278      -1.0087      2.00000
    279      -0.9950      2.00000
    280      -0.9858      2.00000
    281      -0.9752      2.00000
    282      -0.9715      2.00000
    283      -0.9530      2.00000
    284      -0.8503      2.00000
    285      -0.8356      2.00000
    286      -0.8124      2.00000
    287      -0.8045      2.00000
    288      -0.7886      2.00000
    289      -0.7794      2.00000
    290      -0.7775      2.00000
    291      -0.7573      2.00000
    292      -0.6784      2.00000
    293      -0.6698      2.00000
    294      -0.6200      2.00000
    295      -0.6129      2.00000
    296      -0.5995      2.00000
    297      -0.5793      2.00000
    298      -0.5673      2.00000
    299      -0.5649      2.00000
    300      -0.5565      2.00000
    301      -0.5490      2.00000
    302      -0.5390      2.00000
    303      -0.5292      2.00000
    304      -0.4965      2.00000
    305      -0.4944      2.00000
    306      -0.4801      2.00000
    307      -0.4691      2.00000
    308      -0.4658      2.00000
    309      -0.4542      2.00000
    310      -0.4523      2.00000
    311      -0.4375      2.00000
    312      -0.4224      2.00000
    313      -0.4067      2.00000
    314      -0.3981      2.00000
    315      -0.3930      2.00000
    316      -0.3512      2.00000
    317      -0.3452      2.00000
    318      -0.3297      2.00000
    319      -0.3225      2.00000
    320      -0.3134      2.00000
    321      -0.3081      2.00000
    322      -0.2948      2.00000
    323      -0.2716      2.00000
    324      -0.2514      2.00000
    325      -0.2493      2.00000
    326      -0.2468      2.00000
    327      -0.2177      2.00000
    328      -0.1926      2.00000
    329      -0.1905      2.00000
    330      -0.1502      2.00000
    331      -0.1044      2.00000
    332      -0.0874      2.00000
    333      -0.0509      2.00000
    334      -0.0468      2.00000
    335      -0.0420      2.00000
    336      -0.0293      2.00000
    337       0.0363      2.00000
    338       0.0406      2.00000
    339       0.0766      2.00000
    340       0.0920      2.00000
    341       0.1021      2.00000
    342       0.1106      2.00000
    343       0.1484      2.00000
    344       0.1554      2.00000
    345       0.1634      2.00000
    346       0.1753      2.00000
    347       0.1778      2.00000
    348       0.1834      2.00000
    349       0.2124      2.00000
    350       0.2167      2.00000
    351       0.2250      2.00000
    352       0.2347      2.00000
    353       0.2731      2.00000
    354       0.3123      2.00000
    355       0.3162      2.00000
    356       0.3358      2.00000
    357       0.3396      2.00000
    358       0.4172      2.00000
    359       0.4306      2.00000
    360       0.4627      2.00000
    361       0.4854      2.00000
    362       0.4928      2.00000
    363       0.5043      2.00000
    364       0.5104      2.00000
    365       0.5182      2.00000
    366       0.5638      2.00000
    367       0.8752      2.00000
    368       0.9050      2.00000
    369       0.9139      2.00000
    370       0.9152      2.00000
    371       0.9323      2.00000
    372       0.9584      2.00000
    373       0.9996      2.00000
    374       1.0431      2.00000
    375       1.0528      2.00000
    376       1.0879      2.00000
    377       1.0982      2.00000
    378       1.1100      2.00000
    379       1.1294      2.00000
    380       1.1384      2.00000
    381       1.1486      2.00000
    382       1.1654      2.00000
    383       1.1798      2.00000
    384       1.1966      2.00000
    385       1.2002      2.00000
    386       1.2191      2.00000
    387       1.2259      2.00000
    388       1.2288      2.00000
    389       1.2514      2.00000
    390       1.2548      2.00000
    391       1.2655      2.00000
    392       1.2718      2.00000
    393       1.2877      2.00000
    394       1.2913      2.00000
    395       1.3054      2.00000
    396       1.3226      2.00000
    397       1.3348      2.00000
    398       1.3406      2.00000
    399       1.3556      2.00000
    400       1.3636      2.00000
    401       1.3727      2.00000
    402       1.3878      2.00000
    403       1.4063      2.00000
    404       1.4077      2.00000
    405       1.4381      2.00000
    406       1.4471      2.00000
    407       1.4621      2.00000
    408       1.4677      2.00000
    409       1.4845      2.00000
    410       1.4981      2.00000
    411       1.5047      2.00000
    412       1.5145      2.00000
    413       1.5443      2.00000
    414       1.5514      2.00000
    415       1.5617      2.00000
    416       1.5780      2.00000
    417       1.5808      2.00000
    418       1.5841      2.00000
    419       1.5925      2.00000
    420       1.6038      2.00000
    421       1.6085      2.00000
    422       1.6343      2.00000
    423       1.6422      2.00000
    424       1.6658      2.00000
    425       1.6736      2.00000
    426       1.7392      2.00000
    427       1.7640      2.00000
    428       1.7734      2.00000
    429       1.7861      2.00000
    430       1.7988      2.00000
    431       1.8123      2.00000
    432       1.8244      2.00000
    433       7.6681      0.00000
    434       8.0825      0.00000
    435       8.1054      0.00000
    436       8.1614      0.00000
    437       8.2622      0.00000
    438       8.4071      0.00000
    439       8.4335      0.00000
    440       8.4552      0.00000
    441       8.4661      0.00000
    442       8.4838      0.00000
    443       8.5113      0.00000
    444       8.5626      0.00000
    445       8.5668      0.00000
    446       8.6212      0.00000
    447       8.6346      0.00000
    448       8.6504      0.00000
    449       8.6960      0.00000
    450       8.7476      0.00000
    451       8.7768      0.00000
    452       8.7864      0.00000
    453       8.8124      0.00000
    454       8.8348      0.00000
    455       8.8642      0.00000
    456       8.8721      0.00000
    457       8.8826      0.00000
    458       8.9161      0.00000
    459       8.9322      0.00000
    460       8.9399      0.00000
    461       8.9712      0.00000
    462       8.9860      0.00000
    463       8.9919      0.00000
    464       9.0139      0.00000
    465       9.0237      0.00000
    466       9.0628      0.00000
    467       9.0849      0.00000
    468       9.1017      0.00000
    469       9.1285      0.00000
    470       9.1361      0.00000
    471       9.1471      0.00000
    472       9.1701      0.00000
    473       9.1787      0.00000
    474       9.1890      0.00000
    475       9.2139      0.00000
    476       9.2428      0.00000
    477       9.2506      0.00000
    478       9.2660      0.00000
    479       9.2716      0.00000
    480       9.2929      0.00000
    481       9.3091      0.00000
    482       9.3208      0.00000
    483       9.3338      0.00000
    484       9.3453      0.00000
    485       9.3510      0.00000
    486       9.3718      0.00000
    487       9.3763      0.00000
    488       9.3941      0.00000
    489       9.4068      0.00000
    490       9.4135      0.00000
    491       9.4179      0.00000
    492       9.4307      0.00000
    493       9.4406      0.00000
    494       9.4521      0.00000
    495       9.4636      0.00000
    496       9.4790      0.00000
    497       9.4839      0.00000
    498       9.5010      0.00000
    499       9.5148      0.00000
    500       9.5236      0.00000
    501       9.5429      0.00000
    502       9.5579      0.00000
    503       9.5657      0.00000
    504       9.5897      0.00000
    505       9.6034      0.00000
    506       9.6280      0.00000
    507       9.6581      0.00000
    508       9.6817      0.00000
    509       9.7109      0.00000
    510       9.7231      0.00000
    511       9.7513      0.00000
    512       9.7747      0.00000
    513       9.8055      0.00000
    514       9.8188      0.00000
    515       9.8635      0.00000
    516       9.8728      0.00000
    517       9.9077      0.00000
    518       9.9467      0.00000
    519       9.9724      0.00000
    520      10.0093      0.00000
    521      10.0346      0.00000
    522      10.1035      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0985      2.00000
      2     -36.0719      2.00000
      3     -36.0161      2.00000
      4     -35.9979      2.00000
      5     -35.9868      2.00000
      6     -35.9822      2.00000
      7     -35.9786      2.00000
      8     -35.9719      2.00000
      9     -35.9630      2.00000
     10     -35.9505      2.00000
     11     -35.9446      2.00000
     12     -35.8865      2.00000
     13     -35.8680      2.00000
     14     -35.8319      2.00000
     15     -35.7830      2.00000
     16     -35.7798      2.00000
     17     -35.7620      2.00000
     18     -35.7559      2.00000
     19     -35.7449      2.00000
     20     -35.7429      2.00000
     21     -35.7395      2.00000
     22     -35.7339      2.00000
     23     -35.7336      2.00000
     24     -35.7305      2.00000
     25     -35.7261      2.00000
     26     -35.7248      2.00000
     27     -35.7246      2.00000
     28     -35.7237      2.00000
     29     -35.7211      2.00000
     30     -35.7045      2.00000
     31     -18.3353      2.00000
     32     -18.3101      2.00000
     33     -18.3004      2.00000
     34     -18.2878      2.00000
     35     -18.2812      2.00000
     36     -18.2742      2.00000
     37     -18.2451      2.00000
     38     -18.2386      2.00000
     39     -18.2311      2.00000
     40     -18.2210      2.00000
     41     -18.2109      2.00000
     42     -18.2046      2.00000
     43     -18.1733      2.00000
     44     -18.1661      2.00000
     45     -18.1256      2.00000
     46     -18.1250      2.00000
     47     -18.1193      2.00000
     48     -18.0271      2.00000
     49     -17.4219      2.00000
     50     -17.4043      2.00000
     51     -17.3700      2.00000
     52     -17.3634      2.00000
     53     -17.3529      2.00000
     54     -17.3440      2.00000
     55     -17.2639      2.00000
     56     -17.2536      2.00000
     57     -17.2482      2.00000
     58     -17.2270      2.00000
     59     -17.2225      2.00000
     60     -17.2186      2.00000
     61     -17.2104      2.00000
     62     -17.2001      2.00000
     63     -17.1934      2.00000
     64     -17.1808      2.00000
     65     -17.1727      2.00000
     66     -17.1604      2.00000
     67     -17.1577      2.00000
     68     -17.1495      2.00000
     69     -17.1446      2.00000
     70     -17.1371      2.00000
     71     -17.1290      2.00000
     72     -17.1183      2.00000
     73     -17.1165      2.00000
     74     -17.1117      2.00000
     75     -17.1069      2.00000
     76     -17.0853      2.00000
     77     -17.0765      2.00000
     78     -17.0709      2.00000
     79     -17.0562      2.00000
     80     -17.0522      2.00000
     81     -17.0491      2.00000
     82     -17.0468      2.00000
     83     -17.0348      2.00000
     84     -17.0297      2.00000
     85     -17.0193      2.00000
     86     -17.0121      2.00000
     87     -17.0064      2.00000
     88     -16.9928      2.00000
     89     -16.9839      2.00000
     90     -16.9715      2.00000
     91     -16.9616      2.00000
     92     -16.9544      2.00000
     93     -16.9393      2.00000
     94     -16.9374      2.00000
     95     -16.9337      2.00000
     96     -16.9185      2.00000
     97     -16.9118      2.00000
     98     -16.9062      2.00000
     99     -16.9016      2.00000
    100     -16.8987      2.00000
    101     -16.8925      2.00000
    102     -16.8898      2.00000
    103     -16.8842      2.00000
    104     -16.8789      2.00000
    105     -16.8730      2.00000
    106     -16.8698      2.00000
    107     -16.8657      2.00000
    108     -16.8591      2.00000
    109     -16.8561      2.00000
    110     -16.8517      2.00000
    111     -16.8487      2.00000
    112     -16.8418      2.00000
    113     -16.8342      2.00000
    114     -16.8317      2.00000
    115     -16.8208      2.00000
    116     -16.8027      2.00000
    117     -16.8018      2.00000
    118     -16.7930      2.00000
    119     -16.7893      2.00000
    120     -16.7849      2.00000
    121     -16.7788      2.00000
    122     -16.7581      2.00000
    123     -16.7306      2.00000
    124     -16.7294      2.00000
    125     -16.7144      2.00000
    126     -16.7097      2.00000
    127     -16.6944      2.00000
    128     -16.6748      2.00000
    129     -16.6702      2.00000
    130     -16.6602      2.00000
    131     -16.6465      2.00000
    132     -16.6335      2.00000
    133     -16.6280      2.00000
    134     -16.6231      2.00000
    135     -16.6211      2.00000
    136     -16.6168      2.00000
    137     -16.6004      2.00000
    138     -16.5967      2.00000
    139     -15.5209      2.00000
    140     -15.4850      2.00000
    141     -15.4385      2.00000
    142     -15.4257      2.00000
    143     -15.4180      2.00000
    144     -15.4120      2.00000
    145     -15.3911      2.00000
    146     -15.3823      2.00000
    147     -15.3718      2.00000
    148     -15.3562      2.00000
    149     -15.3530      2.00000
    150     -15.3455      2.00000
    151     -15.3380      2.00000
    152     -15.3208      2.00000
    153     -15.3107      2.00000
    154     -15.3078      2.00000
    155     -15.3013      2.00000
    156     -15.2973      2.00000
    157     -15.2634      2.00000
    158     -15.2630      2.00000
    159     -15.2534      2.00000
    160     -15.2468      2.00000
    161     -15.2147      2.00000
    162     -15.2132      2.00000
    163     -15.2105      2.00000
    164     -15.2059      2.00000
    165     -15.2023      2.00000
    166     -15.1995      2.00000
    167     -15.1800      2.00000
    168     -15.1764      2.00000
    169     -15.1678      2.00000
    170     -15.1558      2.00000
    171     -15.1376      2.00000
    172     -15.1295      2.00000
    173     -15.1165      2.00000
    174     -15.1084      2.00000
    175     -15.0972      2.00000
    176     -15.0962      2.00000
    177     -15.0924      2.00000
    178     -15.0834      2.00000
    179     -15.0808      2.00000
    180     -15.0698      2.00000
    181     -15.0633      2.00000
    182     -15.0597      2.00000
    183     -15.0527      2.00000
    184     -15.0495      2.00000
    185     -15.0423      2.00000
    186     -15.0382      2.00000
    187     -15.0326      2.00000
    188     -15.0063      2.00000
    189     -14.9953      2.00000
    190     -14.9706      2.00000
    191     -14.9518      2.00000
    192     -14.9388      2.00000
    193     -14.9039      2.00000
    194     -14.7839      2.00000
    195     -14.7650      2.00000
    196     -14.6508      2.00000
    197     -14.6372      2.00000
    198     -14.6007      2.00000
    199      -5.1948      2.00000
    200      -5.1278      2.00000
    201      -5.0862      2.00000
    202      -5.0766      2.00000
    203      -5.0110      2.00000
    204      -5.0034      2.00000
    205      -4.9973      2.00000
    206      -4.9327      2.00000
    207      -4.9276      2.00000
    208      -4.9239      2.00000
    209      -4.9108      2.00000
    210      -4.8999      2.00000
    211      -4.8582      2.00000
    212      -4.8463      2.00000
    213      -4.8206      2.00000
    214      -4.7907      2.00000
    215      -4.7841      2.00000
    216      -4.7346      2.00000
    217      -3.3404      2.00000
    218      -3.2856      2.00000
    219      -3.2479      2.00000
    220      -3.2216      2.00000
    221      -3.1980      2.00000
    222      -3.1918      2.00000
    223      -3.1664      2.00000
    224      -3.0080      2.00000
    225      -2.9816      2.00000
    226      -2.9748      2.00000
    227      -2.9653      2.00000
    228      -2.9603      2.00000
    229      -2.9524      2.00000
    230      -2.9334      2.00000
    231      -2.8996      2.00000
    232      -2.8955      2.00000
    233      -2.8767      2.00000
    234      -2.8702      2.00000
    235      -2.8642      2.00000
    236      -2.8574      2.00000
    237      -2.8491      2.00000
    238      -2.8223      2.00000
    239      -2.8159      2.00000
    240      -2.8007      2.00000
    241      -2.7939      2.00000
    242      -2.7832      2.00000
    243      -2.7345      2.00000
    244      -2.6891      2.00000
    245      -2.6592      2.00000
    246      -2.6481      2.00000
    247      -2.6408      2.00000
    248      -2.6177      2.00000
    249      -2.6140      2.00000
    250      -2.6028      2.00000
    251      -2.5904      2.00000
    252      -2.5760      2.00000
    253      -2.5604      2.00000
    254      -2.5406      2.00000
    255      -2.4963      2.00000
    256      -2.4850      2.00000
    257      -2.4699      2.00000
    258      -2.4505      2.00000
    259      -2.4445      2.00000
    260      -2.4295      2.00000
    261      -2.4244      2.00000
    262      -2.4152      2.00000
    263      -2.3970      2.00000
    264      -2.3889      2.00000
    265      -2.3691      2.00000
    266      -2.3508      2.00000
    267      -2.3483      2.00000
    268      -2.3310      2.00000
    269      -2.3250      2.00000
    270      -2.3188      2.00000
    271      -2.2816      2.00000
    272      -2.2728      2.00000
    273      -2.2108      2.00000
    274      -2.0303      2.00000
    275      -1.9041      2.00000
    276      -1.7161      2.00000
    277      -1.0627      2.00000
    278      -1.0074      2.00000
    279      -0.9877      2.00000
    280      -0.9835      2.00000
    281      -0.9770      2.00000
    282      -0.9727      2.00000
    283      -0.9527      2.00000
    284      -0.8448      2.00000
    285      -0.8343      2.00000
    286      -0.8245      2.00000
    287      -0.8009      2.00000
    288      -0.7900      2.00000
    289      -0.7769      2.00000
    290      -0.7746      2.00000
    291      -0.7451      2.00000
    292      -0.6914      2.00000
    293      -0.6674      2.00000
    294      -0.6221      2.00000
    295      -0.6134      2.00000
    296      -0.5967      2.00000
    297      -0.5745      2.00000
    298      -0.5714      2.00000
    299      -0.5610      2.00000
    300      -0.5544      2.00000
    301      -0.5490      2.00000
    302      -0.5345      2.00000
    303      -0.5289      2.00000
    304      -0.4980      2.00000
    305      -0.4869      2.00000
    306      -0.4775      2.00000
    307      -0.4739      2.00000
    308      -0.4713      2.00000
    309      -0.4537      2.00000
    310      -0.4450      2.00000
    311      -0.4396      2.00000
    312      -0.4296      2.00000
    313      -0.4073      2.00000
    314      -0.4016      2.00000
    315      -0.3948      2.00000
    316      -0.3517      2.00000
    317      -0.3416      2.00000
    318      -0.3286      2.00000
    319      -0.3212      2.00000
    320      -0.3177      2.00000
    321      -0.3052      2.00000
    322      -0.3010      2.00000
    323      -0.2835      2.00000
    324      -0.2524      2.00000
    325      -0.2459      2.00000
    326      -0.2438      2.00000
    327      -0.2117      2.00000
    328      -0.1995      2.00000
    329      -0.1957      2.00000
    330      -0.1547      2.00000
    331      -0.1027      2.00000
    332      -0.0918      2.00000
    333      -0.0495      2.00000
    334      -0.0458      2.00000
    335      -0.0430      2.00000
    336      -0.0320      2.00000
    337       0.0263      2.00000
    338       0.0507      2.00000
    339       0.0593      2.00000
    340       0.0987      2.00000
    341       0.1107      2.00000
    342       0.1154      2.00000
    343       0.1494      2.00000
    344       0.1542      2.00000
    345       0.1634      2.00000
    346       0.1677      2.00000
    347       0.1737      2.00000
    348       0.1904      2.00000
    349       0.2116      2.00000
    350       0.2146      2.00000
    351       0.2221      2.00000
    352       0.2309      2.00000
    353       0.2694      2.00000
    354       0.3110      2.00000
    355       0.3209      2.00000
    356       0.3343      2.00000
    357       0.3372      2.00000
    358       0.4214      2.00000
    359       0.4324      2.00000
    360       0.4544      2.00000
    361       0.4845      2.00000
    362       0.4859      2.00000
    363       0.5049      2.00000
    364       0.5110      2.00000
    365       0.5213      2.00000
    366       0.5660      2.00000
    367       0.8347      2.00000
    368       0.8860      2.00000
    369       0.9133      2.00000
    370       0.9379      2.00000
    371       0.9420      2.00000
    372       0.9627      2.00000
    373       0.9981      2.00000
    374       1.0481      2.00000
    375       1.0556      2.00000
    376       1.0836      2.00000
    377       1.0927      2.00000
    378       1.1086      2.00000
    379       1.1318      2.00000
    380       1.1431      2.00000
    381       1.1661      2.00000
    382       1.1784      2.00000
    383       1.1873      2.00000
    384       1.1883      2.00000
    385       1.1961      2.00000
    386       1.2073      2.00000
    387       1.2274      2.00000
    388       1.2363      2.00000
    389       1.2439      2.00000
    390       1.2552      2.00000
    391       1.2635      2.00000
    392       1.2728      2.00000
    393       1.2886      2.00000
    394       1.2919      2.00000
    395       1.3016      2.00000
    396       1.3248      2.00000
    397       1.3443      2.00000
    398       1.3488      2.00000
    399       1.3525      2.00000
    400       1.3631      2.00000
    401       1.3808      2.00000
    402       1.3893      2.00000
    403       1.4095      2.00000
    404       1.4146      2.00000
    405       1.4394      2.00000
    406       1.4506      2.00000
    407       1.4665      2.00000
    408       1.4746      2.00000
    409       1.4869      2.00000
    410       1.4926      2.00000
    411       1.5055      2.00000
    412       1.5231      2.00000
    413       1.5365      2.00000
    414       1.5476      2.00000
    415       1.5523      2.00000
    416       1.5650      2.00000
    417       1.5789      2.00000
    418       1.5879      2.00000
    419       1.5932      2.00000
    420       1.6061      2.00000
    421       1.6109      2.00000
    422       1.6287      2.00000
    423       1.6364      2.00000
    424       1.6615      2.00000
    425       1.6721      2.00000
    426       1.7400      2.00000
    427       1.7649      2.00000
    428       1.7701      2.00000
    429       1.7886      2.00000
    430       1.7991      2.00000
    431       1.8074      2.00000
    432       1.8250      2.00000
    433       7.6764      0.00000
    434       8.0933      0.00000
    435       8.1197      0.00000
    436       8.1619      0.00000
    437       8.2590      0.00000
    438       8.4132      0.00000
    439       8.4366      0.00000
    440       8.4640      0.00000
    441       8.4713      0.00000
    442       8.4852      0.00000
    443       8.5037      0.00000
    444       8.5524      0.00000
    445       8.5673      0.00000
    446       8.6058      0.00000
    447       8.6292      0.00000
    448       8.6592      0.00000
    449       8.6686      0.00000
    450       8.7532      0.00000
    451       8.7647      0.00000
    452       8.8010      0.00000
    453       8.8319      0.00000
    454       8.8585      0.00000
    455       8.8739      0.00000
    456       8.8810      0.00000
    457       8.8880      0.00000
    458       8.9031      0.00000
    459       8.9214      0.00000
    460       8.9380      0.00000
    461       8.9493      0.00000
    462       8.9798      0.00000
    463       8.9882      0.00000
    464       8.9970      0.00000
    465       9.0222      0.00000
    466       9.0669      0.00000
    467       9.0815      0.00000
    468       9.0993      0.00000
    469       9.1302      0.00000
    470       9.1437      0.00000
    471       9.1512      0.00000
    472       9.1660      0.00000
    473       9.1794      0.00000
    474       9.1944      0.00000
    475       9.2156      0.00000
    476       9.2298      0.00000
    477       9.2504      0.00000
    478       9.2576      0.00000
    479       9.2743      0.00000
    480       9.2951      0.00000
    481       9.3024      0.00000
    482       9.3206      0.00000
    483       9.3463      0.00000
    484       9.3579      0.00000
    485       9.3646      0.00000
    486       9.3730      0.00000
    487       9.3780      0.00000
    488       9.3913      0.00000
    489       9.4004      0.00000
    490       9.4072      0.00000
    491       9.4224      0.00000
    492       9.4326      0.00000
    493       9.4519      0.00000
    494       9.4596      0.00000
    495       9.4689      0.00000
    496       9.4787      0.00000
    497       9.4827      0.00000
    498       9.4936      0.00000
    499       9.5081      0.00000
    500       9.5169      0.00000
    501       9.5235      0.00000
    502       9.5445      0.00000
    503       9.5775      0.00000
    504       9.5955      0.00000
    505       9.6135      0.00000
    506       9.6307      0.00000
    507       9.6429      0.00000
    508       9.6648      0.00000
    509       9.6982      0.00000
    510       9.7288      0.00000
    511       9.7521      0.00000
    512       9.7727      0.00000
    513       9.8017      0.00000
    514       9.8264      0.00000
    515       9.8672      0.00000
    516       9.9017      0.00000
    517       9.9331      0.00000
    518       9.9622      0.00000
    519       9.9853      0.00000
    520      10.0035      0.00000
    521      10.0406      0.00000
    522      10.0840      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
 12.372 -15.068   0.026  -0.067  -0.038  -0.032   0.085   0.048
-15.068  18.373  -0.033   0.085   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.565   0.031   0.019  10.305  -0.041  -0.026
 -0.067   0.085   0.031  -8.643  -0.049  -0.041  10.409   0.065
 -0.038   0.049   0.019  -0.049  -8.583  -0.026   0.065  10.329
 -0.032   0.041  10.305  -0.041  -0.026 -12.249   0.055   0.034
  0.085  -0.108  -0.041  10.409   0.065   0.055 -12.390  -0.087
  0.048  -0.062  -0.026   0.065  10.329   0.034  -0.087 -12.282
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.097   0.255   0.147  -0.042   0.112   0.064
  0.520   0.137  -0.091   0.239   0.137  -0.023   0.062   0.035
 -0.097  -0.091   2.214  -0.047  -0.037   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.385   0.103  -0.043   0.384   0.073
  0.147   0.137  -0.037   0.103   2.246  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.384   0.073  -0.013   0.072   0.022
  0.064   0.035  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.45: real time    0.45
    STRESS:  cpu time    1.35: real time    1.35
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16825.22843-16860.18196-15863.23684    21.90723   -28.72261    43.72356
  Hartree  5621.71275  5604.25167  6057.79659    11.01476   -17.49705     5.51497
  E(xc)   -4053.04737 -4053.22143 -4048.50815     0.07162    -0.02235     0.27619
  Local   -2055.85095 -2010.93842 -3379.48289   -31.92511    46.33469   -31.98734
  n-local -2179.94294 -2180.86959 -2195.61266    -0.16304    -0.23966    -0.63629
  augment  1163.82414  1164.41278  1164.33883     0.00007     0.02006    -1.02812
  Kinetic 15122.34482 15133.59175 15059.62761    -0.38258     0.09735   -16.04727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.22686   -43.99409   -46.11641     0.52294    -0.02956    -0.18431
  in kB     -46.18187   -43.02064   -45.09599     0.51137    -0.02891    -0.18023
  external pressure =      -44.77 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
 -----------------------------------------------------------------------------------------------
   0.877E+02 0.367E+01 0.104E+03   -.103E+03 0.680E+01 -.132E+03   0.157E+02 -.105E+02 0.274E+02   0.305E-04 0.429E-04 0.353E-04
   0.809E+02 -.186E+01 0.949E+02   -.957E+02 0.130E+02 -.123E+03   0.148E+02 -.111E+02 0.281E+02   0.619E-04 0.405E-04 -.606E-04
   0.892E+02 0.447E+01 0.111E+03   -.106E+03 0.526E+01 -.139E+03   0.167E+02 -.973E+01 0.272E+02   0.670E-04 0.493E-04 0.113E-03
   -.861E+02 -.457E+01 -.113E+03   0.101E+03 -.619E+01 0.141E+03   -.152E+02 0.108E+02 -.277E+02   -.421E-04 -.525E-04 -.120E-03
   -.826E+02 0.205E+01 -.942E+02   0.976E+02 -.134E+02 0.122E+03   -.150E+02 0.113E+02 -.279E+02   -.690E-04 -.454E-04 0.524E-04
   -.843E+02 0.534E+00 -.100E+03   0.996E+02 -.115E+02 0.128E+03   -.153E+02 0.109E+02 -.276E+02   -.475E-04 -.446E-04 -.206E-04
   -.458E+02 0.771E+02 0.106E+03   0.459E+02 -.970E+02 -.133E+03   -.713E-01 0.198E+02 0.272E+02   -.458E-04 0.377E-04 0.622E-04
   -.393E+02 0.738E+02 0.866E+02   0.370E+02 -.929E+02 -.114E+03   0.232E+01 0.190E+02 0.274E+02   -.621E-04 0.225E-04 -.723E-04
   -.487E+02 0.766E+02 0.111E+03   0.488E+02 -.963E+02 -.138E+03   -.627E-01 0.197E+02 0.271E+02   -.632E-04 0.397E-04 0.110E-03
   0.449E+02 -.775E+02 -.116E+03   -.461E+02 0.977E+02 0.143E+03   0.120E+01 -.201E+02 -.270E+02   0.616E-04 -.489E-04 -.166E-03
   0.387E+02 -.737E+02 -.928E+02   -.364E+02 0.926E+02 0.121E+03   -.226E+01 -.188E+02 -.277E+02   0.683E-04 -.430E-04 0.711E-04
   0.418E+02 -.753E+02 -.957E+02   -.401E+02 0.948E+02 0.123E+03   -.171E+01 -.195E+02 -.271E+02   0.534E-04 -.139E-04 -.300E-04
   -.393E+02 -.788E+02 0.106E+03   0.558E+02 0.886E+02 -.134E+03   -.165E+02 -.972E+01 0.273E+02   -.220E-05 -.565E-04 0.436E-04
   -.434E+02 -.687E+02 0.842E+02   0.609E+02 0.760E+02 -.111E+03   -.174E+02 -.731E+01 0.272E+02   -.159E-04 -.666E-04 -.570E-04
   -.401E+02 -.798E+02 0.111E+03   0.570E+02 0.896E+02 -.139E+03   -.168E+02 -.975E+01 0.272E+02   0.636E-05 -.844E-04 0.105E-03
   0.390E+02 0.793E+02 -.115E+03   -.554E+02 -.898E+02 0.143E+03   0.163E+02 0.105E+02 -.273E+02   0.509E-06 0.813E-04 -.144E-03
   0.432E+02 0.698E+02 -.933E+02   -.605E+02 -.772E+02 0.121E+03   0.173E+02 0.740E+01 -.278E+02   -.699E-06 0.799E-04 0.654E-04
   0.425E+02 0.739E+02 -.946E+02   -.598E+02 -.820E+02 0.122E+03   0.174E+02 0.813E+01 -.271E+02   0.861E-06 0.653E-04 -.221E-04
   -.846E+02 0.244E+01 0.941E+02   0.103E+03 -.119E+02 -.120E+03   -.180E+02 0.949E+01 0.262E+02   -.179E-04 -.301E-04 -.235E-05
   -.106E+03 -.812E+01 0.103E+03   0.125E+03 -.434E+00 -.129E+03   -.187E+02 0.855E+01 0.263E+02   -.112E-03 -.567E-04 0.705E-04
   -.985E+02 -.552E+01 0.104E+03   0.117E+03 -.307E+01 -.130E+03   -.189E+02 0.861E+01 0.263E+02   -.631E-04 -.405E-04 0.360E-04
   0.872E+02 0.148E+00 -.104E+03   -.105E+03 0.949E+01 0.131E+03   0.180E+02 -.963E+01 -.263E+02   0.257E-04 0.314E-04 -.445E-04
   0.106E+03 0.866E+01 -.107E+03   -.125E+03 -.547E+00 0.134E+03   0.191E+02 -.809E+01 -.264E+02   0.119E-03 0.632E-04 -.698E-04
   0.912E+02 0.104E+01 -.956E+02   -.108E+03 0.915E+01 0.123E+03   0.172E+02 -.102E+02 -.270E+02   0.590E-04 0.387E-04 -.291E-05
   0.422E+02 -.732E+02 0.955E+02   -.416E+02 0.922E+02 -.123E+03   -.573E+00 -.190E+02 0.279E+02   0.489E-04 -.189E-04 0.224E-04
   0.595E+02 -.871E+02 0.104E+03   -.614E+02 0.107E+03 -.130E+03   0.192E+01 -.204E+02 0.265E+02   0.104E-03 -.788E-04 0.767E-04
   0.542E+02 -.805E+02 0.105E+03   -.554E+02 0.101E+03 -.132E+03   0.116E+01 -.200E+02 0.267E+02   0.648E-04 -.279E-04 0.386E-04
   -.458E+02 0.735E+02 -.102E+03   0.459E+02 -.929E+02 0.129E+03   -.119E+00 0.195E+02 -.274E+02   -.485E-04 0.164E-04 -.615E-04
   -.596E+02 0.868E+02 -.106E+03   0.613E+02 -.107E+03 0.132E+03   -.176E+01 0.203E+02 -.265E+02   -.105E-03 0.716E-04 -.715E-04
   -.472E+02 0.766E+02 -.971E+02   0.468E+02 -.962E+02 0.124E+03   0.389E+00 0.197E+02 -.273E+02   -.683E-04 0.257E-04 -.254E-05
   0.427E+02 0.779E+02 0.942E+02   -.601E+02 -.875E+02 -.122E+03   0.174E+02 0.964E+01 0.274E+02   0.143E-05 0.629E-04 0.110E-04
   0.458E+02 0.964E+02 0.104E+03   -.627E+02 -.108E+03 -.130E+03   0.168E+02 0.119E+02 0.264E+02   0.326E-05 0.130E-03 0.644E-04
   0.440E+02 0.886E+02 0.105E+03   -.611E+02 -.999E+02 -.131E+03   0.170E+02 0.113E+02 0.266E+02   0.336E-05 0.708E-04 0.416E-04
   -.422E+02 -.788E+02 -.101E+03   0.596E+02 0.889E+02 0.128E+03   -.174E+02 -.101E+02 -.271E+02   0.108E-05 -.489E-04 -.555E-04
   -.460E+02 -.971E+02 -.105E+03   0.630E+02 0.109E+03 0.132E+03   -.170E+02 -.119E+02 -.265E+02   -.270E-04 -.134E-03 -.738E-04
   -.435E+02 -.800E+02 -.965E+02   0.609E+02 0.896E+02 0.124E+03   -.174E+02 -.961E+01 -.271E+02   0.490E-05 -.670E-04 0.377E-05
   -.617E+02 -.287E+02 0.349E+01   0.871E+02 0.485E+02 -.421E+01   -.254E+02 -.198E+02 0.739E+00   -.515E-04 -.783E-04 -.186E-05
   -.662E+02 -.250E+02 -.350E+00   0.924E+02 0.440E+02 -.103E+01   -.261E+02 -.190E+02 0.138E+01   -.231E-04 -.546E-04 -.911E-04
   -.633E+02 -.250E+02 0.101E+02   0.890E+02 0.444E+02 -.106E+02   -.257E+02 -.194E+02 0.423E+00   -.320E-04 -.708E-04 0.460E-04
   0.586E+02 0.312E+02 -.123E+02   -.838E+02 -.513E+02 0.127E+02   0.252E+02 0.202E+02 -.407E+00   0.568E-04 0.835E-04 -.655E-04
   0.642E+02 0.220E+02 0.204E+01   -.900E+02 -.410E+02 -.110E+01   0.258E+02 0.189E+02 -.937E+00   0.160E-04 0.417E-04 0.799E-04
   0.636E+02 0.262E+02 -.399E+00   -.894E+02 -.456E+02 0.124E+01   0.259E+02 0.194E+02 -.831E+00   0.354E-04 0.763E-04 0.173E-04
   0.564E+02 -.449E+02 -.931E+00   -.862E+02 0.574E+02 0.823E+00   0.298E+02 -.124E+02 0.118E+00   0.946E-04 -.783E-05 0.559E-05
   0.519E+02 -.427E+02 -.895E+01   -.811E+02 0.556E+02 0.823E+01   0.292E+02 -.129E+02 0.730E+00   0.750E-04 0.768E-08 -.857E-04
   0.541E+02 -.429E+02 0.830E+01   -.837E+02 0.555E+02 -.850E+01   0.297E+02 -.126E+02 0.185E+00   0.754E-04 -.230E-05 0.525E-04
   -.561E+02 0.463E+02 -.896E+01   0.860E+02 -.583E+02 0.895E+01   -.300E+02 0.121E+02 0.171E-01   -.105E-03 0.119E-04 -.706E-04
   -.513E+02 0.458E+02 0.470E+01   0.805E+02 -.587E+02 -.403E+01   -.293E+02 0.128E+02 -.685E+00   -.447E-04 0.652E-05 0.800E-04
   -.528E+02 0.416E+02 0.453E+01   0.825E+02 -.544E+02 -.413E+01   -.297E+02 0.127E+02 -.397E+00   -.860E-04 -.793E-06 0.215E-04
   0.537E+01 0.666E+02 0.591E+00   -.157E+01 -.988E+02 -.112E+01   -.378E+01 0.321E+02 0.548E+00   -.461E-04 0.598E-04 0.107E-04
   0.157E+02 0.681E+02 -.782E+01   -.121E+02 -.997E+02 0.745E+01   -.355E+01 0.316E+02 0.355E+00   -.453E-05 0.448E-04 -.749E-04
   0.836E+01 0.672E+02 0.847E+01   -.441E+01 -.992E+02 -.879E+01   -.394E+01 0.320E+02 0.323E+00   -.424E-04 0.627E-04 0.531E-04
   -.367E+01 -.659E+02 -.983E+01   -.407E-01 0.980E+02 0.104E+02   0.372E+01 -.321E+02 -.508E+00   0.446E-04 -.528E-04 -.736E-04
   -.124E+02 -.659E+02 0.410E+01   0.893E+01 0.977E+02 -.329E+01   0.350E+01 -.318E+02 -.814E+00   0.326E-04 -.399E-04 0.801E-04
   -.113E+02 -.679E+02 0.358E+01   0.729E+01 0.999E+02 -.301E+01   0.403E+01 -.319E+02 -.601E+00   0.324E-04 -.574E-04 0.615E-05
   -.862E+02 0.141E+02 -.855E+01   0.115E+03 0.559E+00 0.997E+01   -.284E+02 -.147E+02 -.142E+01   0.897E-05 -.572E-05 0.116E-04
   -.861E+02 0.115E+02 -.203E+02   0.115E+03 0.309E+01 0.230E+02   -.285E+02 -.146E+02 -.269E+01   0.119E-04 -.211E-04 -.601E-04
   -.848E+02 0.115E+02 0.419E+01   0.113E+03 0.349E+01 -.387E+01   -.283E+02 -.150E+02 -.330E+00   -.881E-05 -.269E-04 0.484E-04
   0.904E+02 -.153E+02 0.300E+01   -.119E+03 0.105E+01 -.522E+01   0.288E+02 0.142E+02 0.224E+01   -.174E-04 0.512E-05 -.546E-04
   0.884E+02 -.126E+02 0.151E+02   -.117E+03 -.200E+01 -.173E+02   0.287E+02 0.146E+02 0.227E+01   0.740E-05 0.220E-04 0.639E-04
   0.840E+02 -.107E+02 0.132E+02   -.112E+03 -.429E+01 -.151E+02   0.283E+02 0.150E+02 0.186E+01   -.947E-05 0.209E-04 0.761E-05
   0.341E+02 -.746E+02 0.414E+01   -.613E+02 0.912E+02 -.439E+01   0.272E+02 -.166E+02 0.232E+00   0.307E-04 0.527E-05 0.147E-04
   0.324E+02 -.834E+02 -.135E+02   -.595E+02 0.101E+03 0.153E+02   0.271E+02 -.178E+02 -.177E+01   0.142E-04 0.103E-04 -.712E-04
   0.324E+02 -.787E+02 0.696E+01   -.595E+02 0.957E+02 -.701E+01   0.271E+02 -.170E+02 0.372E-01   0.210E-04 0.134E-04 0.503E-04
   -.355E+02 0.720E+02 -.172E+02   0.628E+02 -.882E+02 0.184E+02   -.273E+02 0.162E+02 -.116E+01   -.334E-04 0.307E-05 -.710E-04
   -.342E+02 0.826E+02 0.126E+02   0.611E+02 -.100E+03 -.146E+02   -.270E+02 0.176E+02 0.199E+01   -.208E-04 -.226E-04 0.663E-04
   -.318E+02 0.814E+02 0.746E+01   0.590E+02 -.986E+02 -.852E+01   -.272E+02 0.172E+02 0.107E+01   -.194E-04 -.173E-04 0.164E-04
   0.481E+02 0.673E+02 -.280E+01   -.489E+02 -.992E+02 0.302E+01   0.762E+00 0.319E+02 -.221E+00   -.886E-05 0.153E-05 0.681E-05
   0.556E+02 0.736E+02 -.151E+02   -.575E+02 -.106E+03 0.172E+02   0.185E+01 0.324E+02 -.205E+01   -.226E-04 0.278E-04 -.679E-04
   0.525E+02 0.677E+02 0.573E+01   -.536E+02 -.996E+02 -.557E+01   0.115E+01 0.319E+02 -.167E+00   -.141E-04 0.826E-05 0.489E-04
   -.434E+02 -.661E+02 -.577E+01   0.439E+02 0.978E+02 0.588E+01   -.470E+00 -.317E+02 -.961E-01   0.854E-06 -.255E-04 -.565E-04
   -.541E+02 -.708E+02 0.131E+02   0.558E+02 0.103E+03 -.153E+02   -.174E+01 -.321E+02 0.219E+01   0.220E-04 -.508E-05 0.608E-04
   -.543E+02 -.706E+02 0.104E+02   0.556E+02 0.103E+03 -.118E+02   -.125E+01 -.322E+02 0.143E+01   0.268E-04 -.193E-04 0.178E-04
   0.129E+02 0.146E+01 0.438E+02   -.229E+02 -.202E+01 -.755E+02   0.998E+01 0.552E+00 0.317E+02   0.384E-05 -.125E-04 0.457E-04
   -.250E+01 -.813E+00 -.507E+02   0.395E+01 0.888E+00 0.825E+02   -.147E+01 -.707E-01 -.319E+02   -.186E-04 -.695E-05 -.163E-03
   -.134E-02 -.171E+00 0.317E+02   -.302E-01 0.252E+00 -.646E+02   0.256E-01 -.826E-01 0.329E+02   0.120E-05 -.148E-05 0.807E-04
   -.299E+02 -.410E+01 -.431E+02   0.479E+02 0.542E+01 0.706E+02   -.181E+02 -.132E+01 -.276E+02   -.294E-04 0.741E-05 -.122E-03
   0.476E+00 -.388E-01 0.467E+02   -.593E+00 0.725E-01 -.791E+02   0.114E+00 -.354E-01 0.323E+02   0.568E-06 0.113E-04 0.150E-03
   0.154E+01 -.332E+00 0.366E+02   -.251E+01 0.187E+00 -.688E+02   0.965E+00 0.154E+00 0.322E+02   0.171E-04 -.204E-05 0.475E-04
   0.101E+03 0.494E+02 0.623E+01   -.985E+02 -.498E+02 -.632E+01   -.202E+01 0.328E+00 0.790E-01   0.458E-04 -.728E-04 0.606E-05
   0.108E+03 0.495E+02 -.241E+02   -.107E+03 -.506E+02 0.241E+02   -.187E+01 0.107E+01 0.382E-01   0.150E-03 0.112E-03 -.220E-03
   0.106E+03 0.491E+02 0.153E+02   -.104E+03 -.497E+02 -.151E+02   -.199E+01 0.629E+00 -.158E+00   0.946E-04 0.281E-06 0.127E-03
   -.959E+02 -.517E+02 -.202E+02   0.939E+02 0.517E+02 0.203E+02   0.198E+01 0.319E-01 -.981E-01   -.520E-04 0.897E-04 -.153E-03
   -.109E+03 -.530E+02 0.209E+02   0.107E+03 0.540E+02 -.208E+02   0.186E+01 -.982E+00 -.150E+00   -.142E-03 -.123E-03 0.193E-03
   -.105E+03 -.492E+02 0.990E+01   0.103E+03 0.500E+02 -.990E+01   0.192E+01 -.802E+00 -.164E-02   -.105E-03 -.417E-04 0.714E-04
   -.860E+02 0.696E+02 0.780E+01   0.855E+02 -.675E+02 -.779E+01   0.398E+00 -.207E+01 -.331E-01   -.931E-05 0.708E-04 0.549E-04
   -.100E+03 0.683E+02 -.277E+02   0.100E+03 -.662E+02 0.276E+02   0.105E-01 -.207E+01 0.721E-01   -.153E-03 0.908E-04 -.256E-03
   -.939E+02 0.685E+02 0.163E+02   0.935E+02 -.665E+02 -.161E+02   0.422E+00 -.207E+01 -.218E+00   -.323E-04 0.724E-04 0.130E-03
   0.862E+02 -.708E+02 -.216E+02   -.855E+02 0.687E+02 0.212E+02   -.633E+00 0.213E+01 0.349E+00   0.325E-04 -.100E-03 -.203E-03
   0.978E+02 -.702E+02 0.232E+02   -.978E+02 0.681E+02 -.231E+02   -.231E-01 0.215E+01 -.195E+00   0.184E-03 -.102E-03 0.236E-03
   0.982E+02 -.685E+02 0.117E+02   -.979E+02 0.665E+02 -.116E+02   -.339E+00 0.203E+01 -.386E-01   0.631E-04 -.106E-03 0.871E-04
   -.105E+02 -.113E+03 0.667E+01   0.911E+01 0.112E+03 -.691E+01   0.138E+01 0.156E+01 0.232E+00   -.933E-04 -.521E-05 0.240E-04
   -.140E+02 -.119E+03 -.259E+02   0.122E+02 0.118E+03 0.258E+02   0.186E+01 0.106E+01 0.107E+00   -.238E-04 -.199E-03 -.231E-03
   -.104E+02 -.117E+03 0.144E+02   0.890E+01 0.116E+03 -.143E+02   0.154E+01 0.143E+01 -.113E+00   -.549E-04 -.840E-04 0.141E-03
   0.686E+01 0.108E+03 -.200E+02   -.556E+01 -.107E+03 0.202E+02   -.130E+01 -.165E+01 -.283E+00   0.831E-04 0.167E-06 -.165E-03
   0.968E+01 0.121E+03 0.218E+02   -.786E+01 -.120E+03 -.216E+02   -.182E+01 -.112E+01 -.172E+00   -.141E-04 0.178E-03 0.208E-03
   0.117E+02 0.117E+03 0.122E+02   -.101E+02 -.116E+03 -.121E+02   -.163E+01 -.128E+01 -.982E-01   0.641E-04 0.133E-03 0.761E-04
   0.136E+02 0.612E+01 -.678E+02   -.132E+02 -.595E+01 0.680E+02   -.350E+00 -.182E+00 -.197E+00   0.222E-04 0.869E-05 -.458E-03
   -.113E+01 0.411E+00 -.335E+02   0.111E+01 -.398E+00 0.340E+02   0.190E-01 -.154E-01 -.450E+00   0.632E-05 -.143E-04 -.943E-04
   -.190E+01 -.207E+01 -.477E+02   0.187E+01 0.214E+01 0.480E+02   0.198E-01 -.492E-01 -.234E+00   0.215E-06 -.386E-05 -.250E-03
   0.392E+01 0.172E+01 0.292E+02   -.386E+01 -.187E+01 -.296E+02   -.709E-01 0.159E+00 0.461E+00   0.963E-05 0.126E-04 0.836E-04
   0.515E+00 0.271E+00 0.643E+02   -.512E+00 -.269E+00 -.645E+02   -.412E-02 -.452E-02 0.132E+00   -.816E-05 0.396E-05 0.395E-03
   -.686E+01 -.360E+01 0.543E+02   0.669E+01 0.347E+01 -.546E+02   0.190E+00 0.124E+00 0.321E+00   -.883E-05 -.144E-05 0.282E-03
   0.477E+01 0.726E+01 -.579E+02   -.469E+01 -.726E+01 0.580E+02   -.835E-01 -.387E-02 -.163E+00   -.582E-05 -.274E-05 -.334E-03
   0.526E+00 0.444E+01 -.495E+02   -.557E+00 -.440E+01 0.496E+02   0.310E-01 -.311E-01 -.476E-01   -.874E-05 0.237E-04 -.204E-03
   -.924E+00 0.142E+01 -.425E+02   0.928E+00 -.138E+01 0.426E+02   0.872E-02 -.454E-01 -.190E+00   -.229E-05 0.529E-05 -.199E-03
   -.574E+01 -.539E+01 0.422E+02   0.556E+01 0.546E+01 -.424E+02   0.160E+00 -.738E-01 0.259E+00   0.162E-04 0.428E-06 0.228E-03
   0.203E+01 -.826E+00 0.477E+02   -.199E+01 0.762E+00 -.477E+02   -.400E-01 0.575E-01 -.423E-01   0.202E-04 -.112E-04 0.225E-03
   -.193E+01 -.255E+01 0.596E+02   0.190E+01 0.255E+01 -.597E+02   0.241E-01 0.765E-02 0.119E+00   0.400E-05 0.359E-05 0.313E-03
   0.779E+01 0.404E+02 -.190E+01   -.882E+01 -.398E+02 0.186E+01   0.103E+01 -.549E+00 -.935E-02   0.282E-04 0.155E-04 0.522E-05
   0.971E+01 0.381E+02 -.780E+01   -.109E+02 -.374E+02 0.774E+01   0.121E+01 -.777E+00 0.840E-01   0.656E-04 0.554E-05 -.598E-04
   0.948E+01 0.406E+02 0.689E+01   -.106E+02 -.399E+02 -.668E+01   0.107E+01 -.658E+00 -.200E+00   0.445E-04 0.124E-04 0.503E-04
   -.780E+01 -.387E+02 -.459E+01   0.849E+01 0.383E+02 0.474E+01   -.713E+00 0.506E+00 -.200E+00   -.287E-04 -.204E-04 -.676E-04
   -.894E+01 -.397E+02 0.649E+01   0.100E+02 0.389E+02 -.634E+01   -.106E+01 0.803E+00 -.171E+00   -.522E-04 0.138E-05 0.660E-04
   -.100E+02 -.396E+02 0.595E+01   0.111E+02 0.389E+02 -.574E+01   -.105E+01 0.654E+00 -.157E+00   -.491E-04 -.108E-04 0.175E-05
   -.385E+02 -.107E+02 0.262E+01   0.385E+02 0.946E+01 -.254E+01   -.222E-01 0.123E+01 -.849E-01   -.315E-04 0.245E-04 -.669E-05
   -.400E+02 -.137E+02 -.866E+01   0.399E+02 0.125E+02 0.852E+01   0.149E+00 0.120E+01 0.137E+00   -.264E-04 0.323E-04 -.719E-04
   -.406E+02 -.117E+02 0.741E+01   0.405E+02 0.103E+02 -.721E+01   0.616E-01 0.134E+01 -.159E+00   -.315E-04 0.360E-04 0.412E-04
   0.361E+02 0.109E+02 -.110E+02   -.361E+02 -.955E+01 0.108E+02   0.628E-01 -.139E+01 0.176E+00   0.364E-04 -.201E-04 -.697E-04
   0.387E+02 0.115E+02 0.606E+01   -.386E+02 -.101E+02 -.590E+01   -.130E+00 -.134E+01 -.146E+00   0.265E-04 -.527E-04 0.724E-04
   0.410E+02 0.135E+02 0.431E+01   -.409E+02 -.123E+02 -.422E+01   -.150E+00 -.122E+01 -.555E-01   0.269E-04 -.225E-04 0.180E-04
   0.311E+02 -.296E+02 0.931E+00   -.300E+02 0.302E+02 -.799E+00   -.113E+01 -.583E+00 -.158E+00   -.630E-05 -.403E-04 -.168E-05
   0.305E+02 -.279E+02 -.990E+01   -.294E+02 0.283E+02 0.985E+01   -.119E+01 -.382E+00 0.441E-01   -.299E-04 -.373E-04 -.704E-04
   0.314E+02 -.290E+02 0.688E+01   -.302E+02 0.296E+02 -.674E+01   -.118E+01 -.636E+00 -.106E+00   -.915E-05 -.477E-04 0.520E-04
   -.295E+02 0.304E+02 -.875E+01   0.283E+02 -.312E+02 0.856E+01   0.120E+01 0.727E+00 0.147E+00   -.239E-05 0.554E-04 -.620E-04
   -.299E+02 0.280E+02 0.623E+01   0.287E+02 -.286E+02 -.608E+01   0.127E+01 0.541E+00 -.144E+00   0.308E-04 0.550E-04 0.677E-04
   -.308E+02 0.290E+02 0.552E+01   0.297E+02 -.295E+02 -.546E+01   0.101E+01 0.486E+00 -.290E-01   0.141E-04 0.341E-04 0.191E-04
   0.278E+02 0.705E+00 0.595E+02   -.320E+02 -.102E+01 -.658E+02   0.427E+01 0.325E+00 0.645E+01   -.224E-04 -.243E-05 -.343E-04
   -.165E+00 0.387E-01 -.694E+02   0.188E+00 -.439E-01 0.773E+02   -.269E-01 0.638E-02 -.790E+01   0.995E-06 0.438E-06 0.118E-03
   -.146E+01 -.257E+00 -.710E+02   0.169E+01 0.284E+00 0.788E+02   -.226E+00 -.304E-01 -.786E+01   0.672E-05 0.301E-06 0.106E-03
   -.168E+02 -.631E+00 -.680E+02   0.192E+02 0.764E+00 0.754E+02   -.235E+01 -.134E+00 -.740E+01   0.135E-04 0.505E-06 0.260E-04
   0.216E+01 -.132E+00 0.677E+02   -.250E+01 0.121E+00 -.755E+02   0.337E+00 0.856E-02 0.782E+01   -.990E-05 -.590E-06 -.130E-03
   -.168E+00 0.940E-01 -.758E+02   0.178E+00 -.114E+00 0.837E+02   -.464E-02 0.206E-01 -.785E+01   0.482E-06 -.505E-06 0.396E-04
 -----------------------------------------------------------------------------------------------
   0.580E+01 -.221E-01 -.516E+02   -.115E-12 0.463E-13 0.853E-13   -.580E+01 0.190E-01 0.516E+02   0.646E-04 -.424E-04 0.229E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93650      0.73225      0.42369         0.006772      0.002896      0.002327
      2.97077      0.74882      7.31157         0.014681      0.011259      0.010915
      2.87332      0.69860     14.27624         0.008855     -0.002659      0.001182
      1.83419      7.52871      6.45162         0.024186      0.005434     -0.013313
      1.80373      7.51525     13.35836         0.003716     -0.006683      0.005506
      1.83437      7.53172     20.26540         0.028726     -0.010087      0.037464
      7.53285      2.10680      0.46448         0.020779     -0.008428      0.024783
      7.41516      2.18809      7.34665        -0.014570     -0.022754      0.016115
      7.52320      2.12241     14.28240         0.013461      0.006073     -0.017909
     -2.79692      6.19427      6.38383         0.004836     -0.000042     -0.003277
     -2.64126      6.08608     13.35696         0.005088      0.007272     -0.022311
     -2.66071      6.10917     20.24624        -0.018068     -0.020763     -0.012154
      3.94750      5.44542      0.46724        -0.006484      0.015227      0.023881
      3.94417      5.30628      7.35694         0.015625     -0.003843      0.009993
      3.94851      5.44862     14.28464        -0.018605      0.011392     -0.025917
      0.84542      2.79203      6.39102        -0.018999     -0.008486      0.004254
      0.83543      2.94309     13.35609        -0.007996      0.003970     -0.019659
      0.83710      2.92120     20.24298         0.031213      0.001095     -0.020589
      2.00315      7.60620      3.94906         0.009759     -0.011254      0.057389
      1.99248      7.62755     10.86563         0.002873     -0.001912      0.013506
      2.00235      7.62846     17.77103        -0.026553      0.011465     -0.016917
      2.81618      0.67964      2.92210        -0.010364      0.007600      0.055898
      2.75342      0.62985      9.80732        -0.012550      0.018909     -0.004707
      2.86676      0.70235     16.77894         0.005378      0.004257     -0.009160
     -2.71740      6.12005      3.88124         0.002931      0.004341      0.017366
     -2.81920      6.18078     10.86275         0.012756      0.000494      0.001898
     -2.77600      6.15078     17.74909        -0.009040      0.003732     -0.034829
      7.52590      2.14530      2.97271        -0.017925      0.019554     -0.006430
      7.58613      2.10573      9.83987        -0.029571      0.006455     -0.031908
      7.50276      2.13801     16.78500         0.004768      0.013064      0.002775
      0.82728      2.85639      3.88825        -0.011712      0.009311      0.009935
      0.82674      2.73624     10.86222        -0.008708     -0.000690     -0.005059
      0.83607      2.78231     17.74563        -0.005541     -0.000101     -0.027126
      3.96180      5.43520      2.97298        -0.008414     -0.023177      0.015257
      3.94954      5.51575      9.84832         0.015348     -0.016448     -0.012072
      3.96418      5.43276     16.78601        -0.020435     -0.015821     -0.001511
     -0.84876      4.03071      1.68749         0.017635      0.019355      0.019145
     -0.83314      4.02539      8.58405         0.027108      0.021147      0.000261
     -0.84614      4.02780     15.52495        -0.007507     -0.003164     -0.014443
      5.63733      4.24058      5.16581         0.007982      0.014307      0.013901
      5.61798      4.24710     12.10494        -0.008369     -0.004759     -0.001693
      5.63173      4.23643     19.01051         0.015633      0.021225      0.005148
      1.71559      5.51649      1.72609        -0.018275     -0.001419      0.009023
      1.71226      5.52147      8.61428         0.003470      0.005723      0.010478
      1.71567      5.52865     15.54133        -0.005011     -0.005103     -0.011866
      3.07823      2.77111      5.13727        -0.016697      0.006792      0.009441
      3.06659      2.73662     12.09143        -0.002828     -0.006829     -0.012017
      3.07539      2.76297     18.98639         0.007044      0.007364     -0.001125
     -0.86445      6.98799      1.68590         0.017639     -0.011836      0.017850
     -0.87415      6.98656      8.58595         0.004695     -0.000575     -0.017757
     -0.86108      6.99047     15.52861         0.010685     -0.017890     -0.006165
      5.67103      1.28932      5.18025         0.015172      0.013339      0.011295
      5.64478      1.28606     12.10124         0.002767     -0.008328     -0.003746
      5.63637      1.28111     19.00899        -0.000707      0.002752     -0.033841
      5.03466      1.01973      1.76989        -0.043587     -0.031195      0.001518
      5.01520      1.02222      8.73113        -0.015268      0.005570     -0.003189
      5.02508      1.02992     15.54232        -0.001330      0.006332     -0.010753
     -0.23957      7.26942      5.06805        -0.022623     -0.040045      0.019405
     -0.25758      7.25604     11.96442         0.010370     -0.001987      0.003527
     -0.23419      7.23786     18.89289         0.011624      0.004313     -0.018119
      6.15045      3.81190      1.69608        -0.007323     -0.012167     -0.027077
      6.15873      3.86438      8.71176        -0.015677     -0.024965      0.002316
      6.14842      3.82970     15.52432         0.017073      0.000719     -0.015746
     -1.36454      4.48145      5.20674         0.026145     -0.012214      0.009025
     -1.37791      4.42434     11.97738         0.005194      0.011371      0.005045
     -1.36146      4.42591     18.92761        -0.015569     -0.015640      0.006997
      3.17542      3.40665      1.71989        -0.007291      0.003817     -0.007432
      3.13434      3.39033      8.73816         0.028295     -0.019309     -0.003453
      3.16472      3.40924     15.53720        -0.020265      0.018260     -0.012041
      1.60310      4.86432      5.16805        -0.011245      0.007636      0.013273
      1.63531      4.86477     11.96824        -0.015968     -0.000192      0.008334
      1.62953      4.88047     18.90630         0.022690     -0.030913      0.007892
      0.03521      0.00192      1.79505         0.046618     -0.006480      0.015125
      4.75547      8.26976      8.21870        -0.014138      0.004219     -0.026321
      0.00463      0.00065     15.71147        -0.006015     -0.001580      0.012910
      4.70705      8.26795      5.02366        -0.063810      0.000036     -0.051995
      0.00119      0.00011     12.48136        -0.002590     -0.001676     -0.031669
     -4.75467      8.27116     19.28832        -0.004508      0.009644     -0.039964
      1.20961      2.12028      1.66465         0.002604     -0.008542     -0.012095
      1.16778      2.03628      8.61824        -0.010782      0.000520      0.005533
      1.20483      2.08236     15.51164         0.003235     -0.007761      0.021779
      3.58246      6.10810      5.21585         0.018176     -0.012651     -0.002527
      3.59351      6.23278     12.07595         0.003804     -0.002664      0.010739
      3.60110      6.20719     18.98633        -0.019626      0.015348     -0.000381
      2.40148      8.26365      1.70178        -0.002554     -0.001803     -0.030993
      7.18092      0.00995      8.63281        -0.003439     -0.002366      0.008127
      2.37552      8.26805     15.52308         0.010394      0.004675     -0.006692
      2.35366      0.00712      5.14028         0.020892      0.018778     -0.034153
     -2.41879      8.27207     12.06648        -0.003909      0.002564     -0.011672
     -2.37145      8.26477     18.97035        -0.007512      0.007932      0.020709
      5.99321      6.15625      1.66964         0.002045      0.026413     -0.007350
      5.94483      6.24170      8.62644         0.005853      0.012353      0.004092
     -3.56762      6.19042     15.51438        -0.004900      0.000886      0.022351
     -1.21510      2.14125      5.20040         0.008330      0.011091     -0.003086
     -1.17709      2.04255     12.07208         0.004844     -0.000941      0.011907
     -1.18013      2.05757     18.97987        -0.010303     -0.004033     -0.005562
      0.03512      5.57455      6.88388        -0.002757     -0.010376      0.017396
      0.00626      5.51776     13.77578        -0.002132     -0.001790      0.011881
      0.01971      5.52040     20.69070        -0.005724      0.023861     -0.001812
      4.77375      2.74302      6.91911        -0.007656      0.008822     -0.018103
      4.77128      2.75316     13.80784        -0.001276     -0.002641      0.007244
      4.75896      2.72875     20.71358         0.019455     -0.014137     -0.002070
      4.80539      2.76061      3.45744        -0.006831     -0.000626     -0.009585
      4.78881      2.76755     10.40162         0.000089      0.006270      0.006916
      4.78806      2.76424     17.27797         0.013057     -0.006729     -0.010458
     -0.02017      5.49973      3.40788        -0.018918      0.002872     -0.009178
     -0.00876      5.51100     10.29735         0.000800     -0.007159     -0.015498
     -0.00691      5.50201     17.21355        -0.005733      0.001419      0.019206
      3.67586      0.24626      1.70388         0.012366      0.036037     -0.056512
      3.66272      0.24771      8.60905         0.021356     -0.042466      0.027927
      3.67173      0.24796     15.53236        -0.020302      0.023595      0.009746
      1.12276      8.02932      5.16142        -0.030742      0.025567     -0.049474
      1.09808      8.02490     12.07215        -0.005977      0.026871     -0.020277
      1.11289      8.02491     18.98070         0.015246     -0.032483      0.057076
      7.51082      3.04195      1.70464        -0.011159     -0.007371     -0.004915
      7.49962      3.06930      8.62385         0.034211      0.015910     -0.005182
      7.50369      3.04992     15.52867        -0.018957     -0.015436      0.044269
     -2.73022      5.24077      5.16011        -0.032523     -0.040407     -0.018568
     -2.72266      5.21411     12.07451        -0.001026     -0.017448      0.014080
     -2.71282      5.20743     18.98162         0.006882     -0.004595      0.027740
      3.16591      4.96978      1.72431         0.020425      0.004627     -0.025359
      3.15198      4.94768      8.64446        -0.065421      0.030217     -0.009271
      3.16243      4.97305     15.53813         0.052194     -0.008106      0.039792
      1.62110      3.30032      5.14589         0.052166     -0.010541     -0.045410
      1.62343      3.30554     12.06747         0.031789      0.003210      0.006841
      1.63091      3.31926     18.96682        -0.053532      0.012139      0.032456
      4.16950      8.22743      4.20430         0.071247      0.009794      0.070864
     -4.77143      8.27168     13.45967        -0.003632      0.001272      0.007761
      0.04996      0.00263     20.26771         0.004277     -0.003042      0.015192
      0.33012      0.01847      2.72890        -0.040880     -0.001209      0.004667
      4.71298      8.26868      7.23846         0.000407     -0.002611      0.019697
     -4.77081      8.27047     16.68977         0.004607      0.000580     -0.006902
 -----------------------------------------------------------------------------------
    total drift:                                0.003673     -0.003182     -0.005702


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63147269 eV

  energy  without entropy=     -934.63147269  energy(sigma->0) =     -934.63147269
 


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -47.22686      0.52294     -0.18431
      0.52294    -43.99409     -0.02956
     -0.18431     -0.02956    -46.11641
  FORCES: max atom, RMS     0.100964    0.032399
  FORCE total and by dimension    0.372232    0.071247
  Stress total and by dimension   79.329666   47.226859
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.267E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61312.58 KBytes
  max/ min on nodes  :       5743.24       4784.23

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   37.99: real time   38.21


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.84: real time    1.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.93: real time    1.93

 eigenvalue-minimisations  :  4428
 total energy-change (2. order) :-0.9890702E-03  (-0.1666070E-01)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8616376 magnetization 

 Broyden mixing:
  rms(total) = 0.20667E-01    rms(broyden)= 0.20644E-01
  rms(prec ) = 0.20962E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.70997233
  -Hartree energ DENC   =    -17283.97362897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54719525
  PAW double counting   =    101734.47511349  -101730.77706105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84151053
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63246177 eV

  energy without entropy =     -934.63246177  energy(sigma->0) =     -934.63246177


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.39: real time    0.39
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4393040E-03  (-0.6448058E-03)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8611747 magnetization 

 Broyden mixing:
  rms(total) = 0.70253E-02    rms(broyden)= 0.70110E-02
  rms(prec ) = 0.74471E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0917
  1.0917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.70997233
  -Hartree energ DENC   =    -17284.08837509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55478136
  PAW double counting   =    101737.31416700  -101733.61041884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74048556
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63290107 eV

  energy without entropy =     -934.63290107  energy(sigma->0) =     -934.63290107


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  4629
 total energy-change (2. order) : 0.1136330E-03  (-0.2924684E-04)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8609888 magnetization 

 Broyden mixing:
  rms(total) = 0.38034E-02    rms(broyden)= 0.38004E-02
  rms(prec ) = 0.40698E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5256
  1.0063  2.0448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.70997233
  -Hartree energ DENC   =    -17284.11236944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55606516
  PAW double counting   =    101738.57835373  -101734.86877997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72348698
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63278744 eV

  energy without entropy =     -934.63278744  energy(sigma->0) =     -934.63278744


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4205
 total energy-change (2. order) : 0.3279326E-04  (-0.1713391E-04)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8609843 magnetization 

 Broyden mixing:
  rms(total) = 0.10380E-02    rms(broyden)= 0.10356E-02
  rms(prec ) = 0.11798E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4081
  2.1165  1.0540  1.0540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.70997233
  -Hartree energ DENC   =    -17284.12015267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55629151
  PAW double counting   =    101740.05534517  -101736.33710456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72456415
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63275464 eV

  energy without entropy =     -934.63275464  energy(sigma->0) =     -934.63275464


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.58

 eigenvalue-minimisations  :  5586
 total energy-change (2. order) : 0.4839108E-05  (-0.1966233E-05)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8608874 magnetization 

 Broyden mixing:
  rms(total) = 0.52386E-03    rms(broyden)= 0.52333E-03
  rms(prec ) = 0.60252E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3879
  2.3853  0.9356  1.1152  1.1152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.70997233
  -Hartree energ DENC   =    -17284.12710618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55683959
  PAW double counting   =    101740.41902291  -101736.69877930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72015688
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63274981 eV

  energy without entropy =     -934.63274981  energy(sigma->0) =     -934.63274981


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.65: real time    0.65
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  3345
 total energy-change (2. order) : 0.7915223E-06  (-0.3962828E-06)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8608874 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.70997233
  -Hartree energ DENC   =    -17284.12732366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55690388
  PAW double counting   =    101740.68957602  -101736.96739441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72194090
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63274901 eV

  energy without entropy =     -934.63274901  energy(sigma->0) =     -934.63274901


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




 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 -71.4947       2 -71.4767       3 -71.4849       4 -71.5084       5 -71.4745
       6 -71.4715       7 -71.5234       8 -71.5053       9 -71.4785      10 -71.5427
      11 -71.4690      12 -71.4928      13 -71.5171      14 -71.5296      15 -71.4775
      16 -71.5213      17 -71.4663      18 -71.5091      19 -71.5360      20 -71.4981
      21 -71.4809      22 -71.4830      23 -71.4872      24 -71.4513      25 -71.5112
      26 -71.4852      27 -71.4915      28 -71.5007      29 -71.5075      30 -71.4491
      31 -71.4980      32 -71.4792      33 -71.5013      34 -71.4869      35 -71.5108
      36 -71.4526      37 -71.7353      38 -71.7271      39 -71.6996      40 -71.7627
      41 -71.7252      42 -71.7063      43 -71.7284      44 -71.7518      45 -71.6964
      46 -71.7411      47 -71.7253      48 -71.7129      49 -71.6934      50 -71.7514
      51 -71.6920      52 -71.7074      53 -71.7318      54 -71.7013      55 -71.7001
      56 -71.7132      57 -71.6886      58 -71.6904      59 -71.6984      60 -71.6855
      61 -71.7367      62 -71.7035      63 -71.6906      64 -71.7756      65 -71.6925
      66 -71.6889      67 -71.7241      68 -71.7022      69 -71.6909      70 -71.7569
      71 -71.6880      72 -71.6932      73 -71.2573      74 -71.0330      75 -71.2162
      76 -71.3314      77 -71.0629      78 -71.1023      79 -44.6427      80 -44.6127
      81 -44.5995      82 -44.6997      83 -44.5960      84 -44.6129      85 -44.6730
      86 -44.6130      87 -44.6047      88 -44.7480      89 -44.6127      90 -44.5896
      91 -44.6125      92 -44.6267      93 -44.5979      94 -44.6453      95 -44.5960
      96 -44.6207      97 -44.8615      98 -44.9580      99 -44.9130     100 -44.9884
     101 -44.8287     102 -44.8488     103 -44.8483     104 -44.8461     105 -44.8676
     106 -44.8755     107 -44.8508     108 -44.7631     109 -86.5442     110 -86.5561
     111 -86.5253     112 -86.5629     113 -86.5471     114 -86.5326     115 -86.5687
     116 -86.5548     117 -86.5254     118 -86.5917     119 -86.5385     120 -86.5395
     121 -86.5601     122 -86.5670     123 -86.5271     124 -86.5734     125 -86.5370
     126 -86.5482     127 -36.2306     128 -35.6997     129 -35.7149     130 -36.0814
     131 -35.6036     132 -35.9726
 
 
 
 E-fermi :   2.0623     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0935      2.00000
      2     -36.0635      2.00000
      3     -36.0243      2.00000
      4     -35.9948      2.00000
      5     -35.9866      2.00000
      6     -35.9827      2.00000
      7     -35.9725      2.00000
      8     -35.9706      2.00000
      9     -35.9679      2.00000
     10     -35.9588      2.00000
     11     -35.9440      2.00000
     12     -35.8882      2.00000
     13     -35.8638      2.00000
     14     -35.8274      2.00000
     15     -35.7943      2.00000
     16     -35.7750      2.00000
     17     -35.7694      2.00000
     18     -35.7481      2.00000
     19     -35.7434      2.00000
     20     -35.7412      2.00000
     21     -35.7367      2.00000
     22     -35.7357      2.00000
     23     -35.7349      2.00000
     24     -35.7334      2.00000
     25     -35.7294      2.00000
     26     -35.7248      2.00000
     27     -35.7228      2.00000
     28     -35.7195      2.00000
     29     -35.7177      2.00000
     30     -35.7146      2.00000
     31     -18.3246      2.00000
     32     -18.2992      2.00000
     33     -18.2944      2.00000
     34     -18.2901      2.00000
     35     -18.2735      2.00000
     36     -18.2599      2.00000
     37     -18.2532      2.00000
     38     -18.2472      2.00000
     39     -18.2436      2.00000
     40     -18.2223      2.00000
     41     -18.2176      2.00000
     42     -18.1700      2.00000
     43     -18.1665      2.00000
     44     -18.1597      2.00000
     45     -18.1531      2.00000
     46     -18.1464      2.00000
     47     -18.0728      2.00000
     48     -18.0616      2.00000
     49     -17.5661      2.00000
     50     -17.4492      2.00000
     51     -17.4452      2.00000
     52     -17.3144      2.00000
     53     -17.2910      2.00000
     54     -17.2712      2.00000
     55     -17.2593      2.00000
     56     -17.2550      2.00000
     57     -17.2359      2.00000
     58     -17.2316      2.00000
     59     -17.2251      2.00000
     60     -17.2230      2.00000
     61     -17.2138      2.00000
     62     -17.1875      2.00000
     63     -17.1834      2.00000
     64     -17.1819      2.00000
     65     -17.1781      2.00000
     66     -17.1745      2.00000
     67     -17.1608      2.00000
     68     -17.1427      2.00000
     69     -17.1268      2.00000
     70     -17.1145      2.00000
     71     -17.1095      2.00000
     72     -17.1040      2.00000
     73     -17.0969      2.00000
     74     -17.0856      2.00000
     75     -17.0837      2.00000
     76     -17.0797      2.00000
     77     -17.0747      2.00000
     78     -17.0728      2.00000
     79     -17.0723      2.00000
     80     -17.0593      2.00000
     81     -17.0585      2.00000
     82     -17.0460      2.00000
     83     -17.0405      2.00000
     84     -17.0360      2.00000
     85     -17.0345      2.00000
     86     -17.0286      2.00000
     87     -17.0258      2.00000
     88     -17.0035      2.00000
     89     -16.9894      2.00000
     90     -16.9653      2.00000
     91     -16.9633      2.00000
     92     -16.9551      2.00000
     93     -16.9504      2.00000
     94     -16.9416      2.00000
     95     -16.9384      2.00000
     96     -16.9127      2.00000
     97     -16.9069      2.00000
     98     -16.8993      2.00000
     99     -16.8951      2.00000
    100     -16.8943      2.00000
    101     -16.8897      2.00000
    102     -16.8846      2.00000
    103     -16.8802      2.00000
    104     -16.8760      2.00000
    105     -16.8741      2.00000
    106     -16.8712      2.00000
    107     -16.8690      2.00000
    108     -16.8617      2.00000
    109     -16.8566      2.00000
    110     -16.8548      2.00000
    111     -16.8464      2.00000
    112     -16.8414      2.00000
    113     -16.8375      2.00000
    114     -16.8368      2.00000
    115     -16.8310      2.00000
    116     -16.8084      2.00000
    117     -16.8049      2.00000
    118     -16.7934      2.00000
    119     -16.7868      2.00000
    120     -16.7819      2.00000
    121     -16.7799      2.00000
    122     -16.7403      2.00000
    123     -16.7331      2.00000
    124     -16.7062      2.00000
    125     -16.6963      2.00000
    126     -16.6920      2.00000
    127     -16.6897      2.00000
    128     -16.6884      2.00000
    129     -16.6857      2.00000
    130     -16.6830      2.00000
    131     -16.6466      2.00000
    132     -16.6422      2.00000
    133     -16.6385      2.00000
    134     -16.6324      2.00000
    135     -16.6108      2.00000
    136     -16.6101      2.00000
    137     -16.5964      2.00000
    138     -16.5947      2.00000
    139     -15.5871      2.00000
    140     -15.4485      2.00000
    141     -15.4398      2.00000
    142     -15.4360      2.00000
    143     -15.4263      2.00000
    144     -15.3878      2.00000
    145     -15.3850      2.00000
    146     -15.3774      2.00000
    147     -15.3716      2.00000
    148     -15.3641      2.00000
    149     -15.3556      2.00000
    150     -15.3446      2.00000
    151     -15.3196      2.00000
    152     -15.3178      2.00000
    153     -15.3106      2.00000
    154     -15.3075      2.00000
    155     -15.2622      2.00000
    156     -15.2424      2.00000
    157     -15.2375      2.00000
    158     -15.2359      2.00000
    159     -15.2285      2.00000
    160     -15.2269      2.00000
    161     -15.2204      2.00000
    162     -15.2065      2.00000
    163     -15.2048      2.00000
    164     -15.1920      2.00000
    165     -15.1896      2.00000
    166     -15.1856      2.00000
    167     -15.1820      2.00000
    168     -15.1770      2.00000
    169     -15.1697      2.00000
    170     -15.1663      2.00000
    171     -15.1631      2.00000
    172     -15.1526      2.00000
    173     -15.1430      2.00000
    174     -15.1405      2.00000
    175     -15.1223      2.00000
    176     -15.0957      2.00000
    177     -15.0936      2.00000
    178     -15.0909      2.00000
    179     -15.0886      2.00000
    180     -15.0842      2.00000
    181     -15.0802      2.00000
    182     -15.0557      2.00000
    183     -15.0536      2.00000
    184     -15.0450      2.00000
    185     -15.0400      2.00000
    186     -15.0355      2.00000
    187     -15.0333      2.00000
    188     -15.0149      2.00000
    189     -15.0109      2.00000
    190     -14.9577      2.00000
    191     -14.9508      2.00000
    192     -14.9483      2.00000
    193     -14.9328      2.00000
    194     -14.8042      2.00000
    195     -14.7876      2.00000
    196     -14.6579      2.00000
    197     -14.6320      2.00000
    198     -14.6008      2.00000
    199      -5.3289      2.00000
    200      -5.1807      2.00000
    201      -5.1789      2.00000
    202      -5.0036      2.00000
    203      -4.9988      2.00000
    204      -4.9322      2.00000
    205      -4.9277      2.00000
    206      -4.9120      2.00000
    207      -4.9096      2.00000
    208      -4.9030      2.00000
    209      -4.8969      2.00000
    210      -4.8548      2.00000
    211      -4.8444      2.00000
    212      -4.8284      2.00000
    213      -4.8234      2.00000
    214      -4.8225      2.00000
    215      -4.8124      2.00000
    216      -4.8082      2.00000
    217      -3.2805      2.00000
    218      -3.1298      2.00000
    219      -3.0829      2.00000
    220      -3.0743      2.00000
    221      -3.0429      2.00000
    222      -3.0253      2.00000
    223      -3.0189      2.00000
    224      -3.0157      2.00000
    225      -3.0094      2.00000
    226      -2.9925      2.00000
    227      -2.9890      2.00000
    228      -2.9838      2.00000
    229      -2.9833      2.00000
    230      -2.9790      2.00000
    231      -2.9749      2.00000
    232      -2.9366      2.00000
    233      -2.9311      2.00000
    234      -2.9242      2.00000
    235      -2.8698      2.00000
    236      -2.8588      2.00000
    237      -2.8070      2.00000
    238      -2.7829      2.00000
    239      -2.7737      2.00000
    240      -2.7464      2.00000
    241      -2.7440      2.00000
    242      -2.7262      2.00000
    243      -2.6899      2.00000
    244      -2.6529      2.00000
    245      -2.6450      2.00000
    246      -2.6440      2.00000
    247      -2.6398      2.00000
    248      -2.6301      2.00000
    249      -2.6150      2.00000
    250      -2.6019      2.00000
    251      -2.5737      2.00000
    252      -2.5584      2.00000
    253      -2.5516      2.00000
    254      -2.5482      2.00000
    255      -2.5431      2.00000
    256      -2.5418      2.00000
    257      -2.5068      2.00000
    258      -2.4818      2.00000
    259      -2.4717      2.00000
    260      -2.4693      2.00000
    261      -2.4613      2.00000
    262      -2.4582      2.00000
    263      -2.4446      2.00000
    264      -2.4263      2.00000
    265      -2.4246      2.00000
    266      -2.4183      2.00000
    267      -2.4105      2.00000
    268      -2.4099      2.00000
    269      -2.4045      2.00000
    270      -2.3567      2.00000
    271      -2.3339      2.00000
    272      -2.3301      2.00000
    273      -2.3019      2.00000
    274      -2.0338      2.00000
    275      -1.9068      2.00000
    276      -1.7386      2.00000
    277      -1.1089      2.00000
    278      -1.0922      2.00000
    279      -1.0845      2.00000
    280      -1.0579      2.00000
    281      -1.0411      2.00000
    282      -1.0094      2.00000
    283      -0.8899      2.00000
    284      -0.8727      2.00000
    285      -0.8697      2.00000
    286      -0.8587      2.00000
    287      -0.7936      2.00000
    288      -0.7848      2.00000
    289      -0.7475      2.00000
    290      -0.7367      2.00000
    291      -0.7181      2.00000
    292      -0.6923      2.00000
    293      -0.6874      2.00000
    294      -0.6852      2.00000
    295      -0.6731      2.00000
    296      -0.6650      2.00000
    297      -0.6487      2.00000
    298      -0.6135      2.00000
    299      -0.5309      2.00000
    300      -0.5190      2.00000
    301      -0.5162      2.00000
    302      -0.5067      2.00000
    303      -0.5058      2.00000
    304      -0.4975      2.00000
    305      -0.4930      2.00000
    306      -0.4723      2.00000
    307      -0.4641      2.00000
    308      -0.4618      2.00000
    309      -0.4523      2.00000
    310      -0.4453      2.00000
    311      -0.4354      2.00000
    312      -0.4023      2.00000
    313      -0.3982      2.00000
    314      -0.3915      2.00000
    315      -0.3805      2.00000
    316      -0.3600      2.00000
    317      -0.3513      2.00000
    318      -0.3471      2.00000
    319      -0.3360      2.00000
    320      -0.3242      2.00000
    321      -0.3122      2.00000
    322      -0.2996      2.00000
    323      -0.2955      2.00000
    324      -0.2789      2.00000
    325      -0.2697      2.00000
    326      -0.2613      2.00000
    327      -0.2604      2.00000
    328      -0.2475      2.00000
    329      -0.0619      2.00000
    330      -0.0589      2.00000
    331       0.0064      2.00000
    332       0.0159      2.00000
    333       0.0393      2.00000
    334       0.0426      2.00000
    335       0.0462      2.00000
    336       0.0494      2.00000
    337       0.0522      2.00000
    338       0.0994      2.00000
    339       0.1055      2.00000
    340       0.1160      2.00000
    341       0.1230      2.00000
    342       0.1297      2.00000
    343       0.1377      2.00000
    344       0.1726      2.00000
    345       0.1840      2.00000
    346       0.1902      2.00000
    347       0.1923      2.00000
    348       0.1955      2.00000
    349       0.2035      2.00000
    350       0.2063      2.00000
    351       0.2401      2.00000
    352       0.2459      2.00000
    353       0.2562      2.00000
    354       0.2629      2.00000
    355       0.2761      2.00000
    356       0.2805      2.00000
    357       0.2923      2.00000
    358       0.2949      2.00000
    359       0.3751      2.00000
    360       0.3898      2.00000
    361       0.4086      2.00000
    362       0.4157      2.00000
    363       0.4220      2.00000
    364       0.4579      2.00000
    365       0.4730      2.00000
    366       0.6860      2.00000
    367       0.8702      2.00000
    368       0.8946      2.00000
    369       0.9264      2.00000
    370       0.9466      2.00000
    371       0.9520      2.00000
    372       0.9625      2.00000
    373       0.9825      2.00000
    374       0.9939      2.00000
    375       0.9954      2.00000
    376       0.9992      2.00000
    377       1.0272      2.00000
    378       1.0408      2.00000
    379       1.0641      2.00000
    380       1.1274      2.00000
    381       1.1324      2.00000
    382       1.1905      2.00000
    383       1.1958      2.00000
    384       1.2046      2.00000
    385       1.2393      2.00000
    386       1.2416      2.00000
    387       1.2488      2.00000
    388       1.2517      2.00000
    389       1.2561      2.00000
    390       1.2602      2.00000
    391       1.2693      2.00000
    392       1.2703      2.00000
    393       1.2954      2.00000
    394       1.3005      2.00000
    395       1.3084      2.00000
    396       1.3095      2.00000
    397       1.3224      2.00000
    398       1.3398      2.00000
    399       1.3633      2.00000
    400       1.3778      2.00000
    401       1.3840      2.00000
    402       1.3979      2.00000
    403       1.4093      2.00000
    404       1.4266      2.00000
    405       1.4302      2.00000
    406       1.4413      2.00000
    407       1.4588      2.00000
    408       1.4859      2.00000
    409       1.4906      2.00000
    410       1.5333      2.00000
    411       1.5382      2.00000
    412       1.5394      2.00000
    413       1.5703      2.00000
    414       1.5709      2.00000
    415       1.6322      2.00000
    416       1.6351      2.00000
    417       1.6445      2.00000
    418       1.6550      2.00000
    419       1.6588      2.00000
    420       1.6815      2.00000
    421       1.6875      2.00000
    422       1.6899      2.00000
    423       1.6983      2.00000
    424       1.7087      2.00000
    425       1.7163      2.00000
    426       1.7292      2.00000
    427       1.7372      2.00000
    428       1.7425      2.00000
    429       1.7668      2.00000
    430       1.7850      2.00000
    431       1.8024      2.00000
    432       1.8065      2.00000
    433       7.1199      0.00000
    434       7.7092      0.00000
    435       7.8085      0.00000
    436       8.1705      0.00000
    437       8.3869      0.00000
    438       8.4658      0.00000
    439       8.4917      0.00000
    440       8.5179      0.00000
    441       8.5367      0.00000
    442       8.5620      0.00000
    443       8.5658      0.00000
    444       8.5764      0.00000
    445       8.5855      0.00000
    446       8.5962      0.00000
    447       8.6347      0.00000
    448       8.6576      0.00000
    449       8.6712      0.00000
    450       8.6930      0.00000
    451       8.7219      0.00000
    452       8.7269      0.00000
    453       8.7373      0.00000
    454       8.7421      0.00000
    455       8.7883      0.00000
    456       8.8022      0.00000
    457       8.8890      0.00000
    458       8.9247      0.00000
    459       8.9324      0.00000
    460       8.9773      0.00000
    461       9.0165      0.00000
    462       9.0329      0.00000
    463       9.0366      0.00000
    464       9.0510      0.00000
    465       9.0556      0.00000
    466       9.0631      0.00000
    467       9.0753      0.00000
    468       9.0838      0.00000
    469       9.0904      0.00000
    470       9.1268      0.00000
    471       9.1374      0.00000
    472       9.1602      0.00000
    473       9.1908      0.00000
    474       9.2010      0.00000
    475       9.2207      0.00000
    476       9.2356      0.00000
    477       9.2424      0.00000
    478       9.2451      0.00000
    479       9.2587      0.00000
    480       9.2620      0.00000
    481       9.2655      0.00000
    482       9.2797      0.00000
    483       9.2844      0.00000
    484       9.2957      0.00000
    485       9.3279      0.00000
    486       9.3394      0.00000
    487       9.3604      0.00000
    488       9.3736      0.00000
    489       9.3827      0.00000
    490       9.4715      0.00000
    491       9.4948      0.00000
    492       9.5052      0.00000
    493       9.5142      0.00000
    494       9.5260      0.00000
    495       9.5338      0.00000
    496       9.5412      0.00000
    497       9.5439      0.00000
    498       9.5597      0.00000
    499       9.5626      0.00000
    500       9.5754      0.00000
    501       9.5821      0.00000
    502       9.5884      0.00000
    503       9.6008      0.00000
    504       9.6038      0.00000
    505       9.6218      0.00000
    506       9.6244      0.00000
    507       9.6542      0.00000
    508       9.6651      0.00000
    509       9.6756      0.00000
    510       9.6831      0.00000
    511       9.7023      0.00000
    512       9.7067      0.00000
    513       9.7214      0.00000
    514       9.7342      0.00000
    515       9.7407      0.00000
    516       9.7528      0.00000
    517       9.7928      0.00000
    518       9.8061      0.00000
    519       9.8334      0.00000
    520       9.8860      0.00000
    521       9.9455      0.00000
    522       9.9643      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0935      2.00000
      2     -36.0635      2.00000
      3     -36.0243      2.00000
      4     -35.9948      2.00000
      5     -35.9866      2.00000
      6     -35.9827      2.00000
      7     -35.9724      2.00000
      8     -35.9706      2.00000
      9     -35.9679      2.00000
     10     -35.9588      2.00000
     11     -35.9440      2.00000
     12     -35.8882      2.00000
     13     -35.8638      2.00000
     14     -35.8274      2.00000
     15     -35.7943      2.00000
     16     -35.7750      2.00000
     17     -35.7694      2.00000
     18     -35.7481      2.00000
     19     -35.7434      2.00000
     20     -35.7412      2.00000
     21     -35.7368      2.00000
     22     -35.7357      2.00000
     23     -35.7349      2.00000
     24     -35.7334      2.00000
     25     -35.7294      2.00000
     26     -35.7248      2.00000
     27     -35.7228      2.00000
     28     -35.7195      2.00000
     29     -35.7177      2.00000
     30     -35.7146      2.00000
     31     -18.3219      2.00000
     32     -18.3048      2.00000
     33     -18.2938      2.00000
     34     -18.2885      2.00000
     35     -18.2805      2.00000
     36     -18.2758      2.00000
     37     -18.2590      2.00000
     38     -18.2513      2.00000
     39     -18.2372      2.00000
     40     -18.2274      2.00000
     41     -18.2175      2.00000
     42     -18.2038      2.00000
     43     -18.1645      2.00000
     44     -18.1616      2.00000
     45     -18.1253      2.00000
     46     -18.1218      2.00000
     47     -18.1177      2.00000
     48     -18.0245      2.00000
     49     -17.4222      2.00000
     50     -17.3971      2.00000
     51     -17.3683      2.00000
     52     -17.3663      2.00000
     53     -17.3492      2.00000
     54     -17.3420      2.00000
     55     -17.2844      2.00000
     56     -17.2559      2.00000
     57     -17.2445      2.00000
     58     -17.2286      2.00000
     59     -17.2246      2.00000
     60     -17.2241      2.00000
     61     -17.2102      2.00000
     62     -17.2018      2.00000
     63     -17.1929      2.00000
     64     -17.1803      2.00000
     65     -17.1712      2.00000
     66     -17.1617      2.00000
     67     -17.1554      2.00000
     68     -17.1497      2.00000
     69     -17.1425      2.00000
     70     -17.1315      2.00000
     71     -17.1247      2.00000
     72     -17.1211      2.00000
     73     -17.1116      2.00000
     74     -17.1083      2.00000
     75     -17.1030      2.00000
     76     -17.0884      2.00000
     77     -17.0776      2.00000
     78     -17.0589      2.00000
     79     -17.0580      2.00000
     80     -17.0532      2.00000
     81     -17.0459      2.00000
     82     -17.0420      2.00000
     83     -17.0374      2.00000
     84     -17.0351      2.00000
     85     -17.0182      2.00000
     86     -17.0164      2.00000
     87     -17.0025      2.00000
     88     -16.9932      2.00000
     89     -16.9889      2.00000
     90     -16.9743      2.00000
     91     -16.9642      2.00000
     92     -16.9517      2.00000
     93     -16.9407      2.00000
     94     -16.9368      2.00000
     95     -16.9242      2.00000
     96     -16.9217      2.00000
     97     -16.9148      2.00000
     98     -16.9102      2.00000
     99     -16.9013      2.00000
    100     -16.8972      2.00000
    101     -16.8907      2.00000
    102     -16.8873      2.00000
    103     -16.8858      2.00000
    104     -16.8856      2.00000
    105     -16.8702      2.00000
    106     -16.8675      2.00000
    107     -16.8637      2.00000
    108     -16.8615      2.00000
    109     -16.8568      2.00000
    110     -16.8512      2.00000
    111     -16.8453      2.00000
    112     -16.8421      2.00000
    113     -16.8349      2.00000
    114     -16.8274      2.00000
    115     -16.8251      2.00000
    116     -16.8044      2.00000
    117     -16.7979      2.00000
    118     -16.7943      2.00000
    119     -16.7885      2.00000
    120     -16.7844      2.00000
    121     -16.7819      2.00000
    122     -16.7632      2.00000
    123     -16.7403      2.00000
    124     -16.7304      2.00000
    125     -16.7150      2.00000
    126     -16.7116      2.00000
    127     -16.6900      2.00000
    128     -16.6784      2.00000
    129     -16.6630      2.00000
    130     -16.6597      2.00000
    131     -16.6450      2.00000
    132     -16.6345      2.00000
    133     -16.6264      2.00000
    134     -16.6251      2.00000
    135     -16.6194      2.00000
    136     -16.6190      2.00000
    137     -16.6008      2.00000
    138     -16.5980      2.00000
    139     -15.5184      2.00000
    140     -15.4832      2.00000
    141     -15.4318      2.00000
    142     -15.4256      2.00000
    143     -15.4200      2.00000
    144     -15.4182      2.00000
    145     -15.3851      2.00000
    146     -15.3839      2.00000
    147     -15.3742      2.00000
    148     -15.3542      2.00000
    149     -15.3502      2.00000
    150     -15.3429      2.00000
    151     -15.3405      2.00000
    152     -15.3273      2.00000
    153     -15.3167      2.00000
    154     -15.3108      2.00000
    155     -15.3048      2.00000
    156     -15.3013      2.00000
    157     -15.2610      2.00000
    158     -15.2578      2.00000
    159     -15.2526      2.00000
    160     -15.2512      2.00000
    161     -15.2176      2.00000
    162     -15.2159      2.00000
    163     -15.2090      2.00000
    164     -15.2066      2.00000
    165     -15.2021      2.00000
    166     -15.1951      2.00000
    167     -15.1800      2.00000
    168     -15.1771      2.00000
    169     -15.1658      2.00000
    170     -15.1612      2.00000
    171     -15.1344      2.00000
    172     -15.1257      2.00000
    173     -15.1162      2.00000
    174     -15.1117      2.00000
    175     -15.1037      2.00000
    176     -15.0898      2.00000
    177     -15.0853      2.00000
    178     -15.0792      2.00000
    179     -15.0743      2.00000
    180     -15.0686      2.00000
    181     -15.0658      2.00000
    182     -15.0601      2.00000
    183     -15.0572      2.00000
    184     -15.0489      2.00000
    185     -15.0464      2.00000
    186     -15.0399      2.00000
    187     -15.0365      2.00000
    188     -15.0028      2.00000
    189     -14.9972      2.00000
    190     -14.9719      2.00000
    191     -14.9524      2.00000
    192     -14.9472      2.00000
    193     -14.9038      2.00000
    194     -14.7875      2.00000
    195     -14.7755      2.00000
    196     -14.6566      2.00000
    197     -14.6297      2.00000
    198     -14.5986      2.00000
    199      -5.1931      2.00000
    200      -5.1269      2.00000
    201      -5.0830      2.00000
    202      -5.0769      2.00000
    203      -5.0091      2.00000
    204      -5.0050      2.00000
    205      -4.9958      2.00000
    206      -4.9358      2.00000
    207      -4.9275      2.00000
    208      -4.9226      2.00000
    209      -4.9200      2.00000
    210      -4.9027      2.00000
    211      -4.8458      2.00000
    212      -4.8427      2.00000
    213      -4.8201      2.00000
    214      -4.7915      2.00000
    215      -4.7876      2.00000
    216      -4.7373      2.00000
    217      -3.3120      2.00000
    218      -3.2610      2.00000
    219      -3.2504      2.00000
    220      -3.2214      2.00000
    221      -3.2107      2.00000
    222      -3.1913      2.00000
    223      -3.1888      2.00000
    224      -3.0150      2.00000
    225      -3.0002      2.00000
    226      -2.9796      2.00000
    227      -2.9712      2.00000
    228      -2.9617      2.00000
    229      -2.9525      2.00000
    230      -2.9346      2.00000
    231      -2.8931      2.00000
    232      -2.8859      2.00000
    233      -2.8776      2.00000
    234      -2.8655      2.00000
    235      -2.8631      2.00000
    236      -2.8514      2.00000
    237      -2.8435      2.00000
    238      -2.8212      2.00000
    239      -2.8100      2.00000
    240      -2.8021      2.00000
    241      -2.7889      2.00000
    242      -2.7883      2.00000
    243      -2.7392      2.00000
    244      -2.7239      2.00000
    245      -2.6681      2.00000
    246      -2.6483      2.00000
    247      -2.6416      2.00000
    248      -2.6191      2.00000
    249      -2.6152      2.00000
    250      -2.6129      2.00000
    251      -2.5883      2.00000
    252      -2.5765      2.00000
    253      -2.5598      2.00000
    254      -2.5365      2.00000
    255      -2.4871      2.00000
    256      -2.4713      2.00000
    257      -2.4578      2.00000
    258      -2.4497      2.00000
    259      -2.4432      2.00000
    260      -2.4337      2.00000
    261      -2.4290      2.00000
    262      -2.4175      2.00000
    263      -2.4156      2.00000
    264      -2.3802      2.00000
    265      -2.3712      2.00000
    266      -2.3522      2.00000
    267      -2.3404      2.00000
    268      -2.3337      2.00000
    269      -2.3280      2.00000
    270      -2.3171      2.00000
    271      -2.2826      2.00000
    272      -2.2588      2.00000
    273      -2.2183      2.00000
    274      -2.0337      2.00000
    275      -1.9009      2.00000
    276      -1.7167      2.00000
    277      -1.0573      2.00000
    278      -0.9886      2.00000
    279      -0.9838      2.00000
    280      -0.9831      2.00000
    281      -0.9772      2.00000
    282      -0.9678      2.00000
    283      -0.9475      2.00000
    284      -0.8419      2.00000
    285      -0.8415      2.00000
    286      -0.8256      2.00000
    287      -0.8006      2.00000
    288      -0.7938      2.00000
    289      -0.7888      2.00000
    290      -0.7763      2.00000
    291      -0.7546      2.00000
    292      -0.6704      2.00000
    293      -0.6672      2.00000
    294      -0.6183      2.00000
    295      -0.6136      2.00000
    296      -0.5857      2.00000
    297      -0.5744      2.00000
    298      -0.5713      2.00000
    299      -0.5568      2.00000
    300      -0.5533      2.00000
    301      -0.5516      2.00000
    302      -0.5492      2.00000
    303      -0.5341      2.00000
    304      -0.4950      2.00000
    305      -0.4916      2.00000
    306      -0.4823      2.00000
    307      -0.4741      2.00000
    308      -0.4703      2.00000
    309      -0.4573      2.00000
    310      -0.4508      2.00000
    311      -0.4447      2.00000
    312      -0.4386      2.00000
    313      -0.4047      2.00000
    314      -0.3947      2.00000
    315      -0.3917      2.00000
    316      -0.3545      2.00000
    317      -0.3480      2.00000
    318      -0.3271      2.00000
    319      -0.3231      2.00000
    320      -0.3152      2.00000
    321      -0.3079      2.00000
    322      -0.2977      2.00000
    323      -0.2743      2.00000
    324      -0.2540      2.00000
    325      -0.2492      2.00000
    326      -0.2458      2.00000
    327      -0.2151      2.00000
    328      -0.1938      2.00000
    329      -0.1911      2.00000
    330      -0.1471      2.00000
    331      -0.1070      2.00000
    332      -0.0896      2.00000
    333      -0.0528      2.00000
    334      -0.0509      2.00000
    335      -0.0403      2.00000
    336      -0.0331      2.00000
    337       0.0321      2.00000
    338       0.0476      2.00000
    339       0.0691      2.00000
    340       0.0928      2.00000
    341       0.1024      2.00000
    342       0.1072      2.00000
    343       0.1410      2.00000
    344       0.1446      2.00000
    345       0.1599      2.00000
    346       0.1727      2.00000
    347       0.1737      2.00000
    348       0.1876      2.00000
    349       0.2126      2.00000
    350       0.2164      2.00000
    351       0.2284      2.00000
    352       0.2349      2.00000
    353       0.2779      2.00000
    354       0.3079      2.00000
    355       0.3227      2.00000
    356       0.3310      2.00000
    357       0.3346      2.00000
    358       0.4240      2.00000
    359       0.4320      2.00000
    360       0.4458      2.00000
    361       0.4814      2.00000
    362       0.4870      2.00000
    363       0.5015      2.00000
    364       0.5091      2.00000
    365       0.5196      2.00000
    366       0.5703      2.00000
    367       0.8371      2.00000
    368       0.8868      2.00000
    369       0.9111      2.00000
    370       0.9318      2.00000
    371       0.9466      2.00000
    372       0.9708      2.00000
    373       1.0076      2.00000
    374       1.0346      2.00000
    375       1.0523      2.00000
    376       1.0846      2.00000
    377       1.0957      2.00000
    378       1.0990      2.00000
    379       1.1238      2.00000
    380       1.1390      2.00000
    381       1.1601      2.00000
    382       1.1726      2.00000
    383       1.1823      2.00000
    384       1.1992      2.00000
    385       1.2086      2.00000
    386       1.2138      2.00000
    387       1.2266      2.00000
    388       1.2331      2.00000
    389       1.2469      2.00000
    390       1.2619      2.00000
    391       1.2688      2.00000
    392       1.2796      2.00000
    393       1.2892      2.00000
    394       1.3054      2.00000
    395       1.3166      2.00000
    396       1.3223      2.00000
    397       1.3435      2.00000
    398       1.3474      2.00000
    399       1.3555      2.00000
    400       1.3688      2.00000
    401       1.3786      2.00000
    402       1.3845      2.00000
    403       1.4086      2.00000
    404       1.4166      2.00000
    405       1.4350      2.00000
    406       1.4424      2.00000
    407       1.4667      2.00000
    408       1.4763      2.00000
    409       1.4820      2.00000
    410       1.4930      2.00000
    411       1.5042      2.00000
    412       1.5166      2.00000
    413       1.5395      2.00000
    414       1.5439      2.00000
    415       1.5562      2.00000
    416       1.5647      2.00000
    417       1.5768      2.00000
    418       1.5814      2.00000
    419       1.5871      2.00000
    420       1.5999      2.00000
    421       1.6142      2.00000
    422       1.6336      2.00000
    423       1.6372      2.00000
    424       1.6715      2.00000
    425       1.6751      2.00000
    426       1.7363      2.00000
    427       1.7646      2.00000
    428       1.7741      2.00000
    429       1.7902      2.00000
    430       1.7968      2.00000
    431       1.8051      2.00000
    432       1.8229      2.00000
    433       7.6782      0.00000
    434       8.1041      0.00000
    435       8.1112      0.00000
    436       8.1511      0.00000
    437       8.2596      0.00000
    438       8.4171      0.00000
    439       8.4338      0.00000
    440       8.4526      0.00000
    441       8.4651      0.00000
    442       8.4905      0.00000
    443       8.5109      0.00000
    444       8.5601      0.00000
    445       8.5700      0.00000
    446       8.6099      0.00000
    447       8.6308      0.00000
    448       8.6552      0.00000
    449       8.6950      0.00000
    450       8.7498      0.00000
    451       8.7740      0.00000
    452       8.7845      0.00000
    453       8.8134      0.00000
    454       8.8473      0.00000
    455       8.8663      0.00000
    456       8.8745      0.00000
    457       8.8824      0.00000
    458       8.9011      0.00000
    459       8.9119      0.00000
    460       8.9427      0.00000
    461       8.9482      0.00000
    462       8.9798      0.00000
    463       8.9918      0.00000
    464       8.9956      0.00000
    465       9.0069      0.00000
    466       9.0518      0.00000
    467       9.0748      0.00000
    468       9.0922      0.00000
    469       9.1283      0.00000
    470       9.1359      0.00000
    471       9.1394      0.00000
    472       9.1553      0.00000
    473       9.1680      0.00000
    474       9.1953      0.00000
    475       9.2185      0.00000
    476       9.2258      0.00000
    477       9.2428      0.00000
    478       9.2561      0.00000
    479       9.2685      0.00000
    480       9.2771      0.00000
    481       9.3097      0.00000
    482       9.3180      0.00000
    483       9.3319      0.00000
    484       9.3447      0.00000
    485       9.3504      0.00000
    486       9.3557      0.00000
    487       9.3678      0.00000
    488       9.3777      0.00000
    489       9.3849      0.00000
    490       9.3950      0.00000
    491       9.4084      0.00000
    492       9.4132      0.00000
    493       9.4159      0.00000
    494       9.4319      0.00000
    495       9.4442      0.00000
    496       9.4502      0.00000
    497       9.4618      0.00000
    498       9.4703      0.00000
    499       9.4789      0.00000
    500       9.4888      0.00000
    501       9.5017      0.00000
    502       9.5164      0.00000
    503       9.5258      0.00000
    504       9.5390      0.00000
    505       9.5650      0.00000
    506       9.5954      0.00000
    507       9.6044      0.00000
    508       9.6076      0.00000
    509       9.6514      0.00000
    510       9.6591      0.00000
    511       9.6792      0.00000
    512       9.6968      0.00000
    513       9.7304      0.00000
    514       9.7477      0.00000
    515       9.7658      0.00000
    516       9.7753      0.00000
    517       9.8288      0.00000
    518       9.8550      0.00000
    519       9.8689      0.00000
    520       9.8923      0.00000
    521       9.9471      0.00000
    522       9.9846      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0935      2.00000
      2     -36.0635      2.00000
      3     -36.0243      2.00000
      4     -35.9948      2.00000
      5     -35.9866      2.00000
      6     -35.9827      2.00000
      7     -35.9724      2.00000
      8     -35.9706      2.00000
      9     -35.9679      2.00000
     10     -35.9588      2.00000
     11     -35.9440      2.00000
     12     -35.8882      2.00000
     13     -35.8638      2.00000
     14     -35.8274      2.00000
     15     -35.7943      2.00000
     16     -35.7750      2.00000
     17     -35.7694      2.00000
     18     -35.7481      2.00000
     19     -35.7434      2.00000
     20     -35.7412      2.00000
     21     -35.7368      2.00000
     22     -35.7357      2.00000
     23     -35.7349      2.00000
     24     -35.7334      2.00000
     25     -35.7294      2.00000
     26     -35.7248      2.00000
     27     -35.7228      2.00000
     28     -35.7195      2.00000
     29     -35.7177      2.00000
     30     -35.7146      2.00000
     31     -18.3255      2.00000
     32     -18.3091      2.00000
     33     -18.3013      2.00000
     34     -18.2916      2.00000
     35     -18.2829      2.00000
     36     -18.2762      2.00000
     37     -18.2620      2.00000
     38     -18.2451      2.00000
     39     -18.2254      2.00000
     40     -18.2174      2.00000
     41     -18.2053      2.00000
     42     -18.1998      2.00000
     43     -18.1642      2.00000
     44     -18.1556      2.00000
     45     -18.1354      2.00000
     46     -18.1321      2.00000
     47     -18.1148      2.00000
     48     -18.0337      2.00000
     49     -17.4164      2.00000
     50     -17.4036      2.00000
     51     -17.3706      2.00000
     52     -17.3645      2.00000
     53     -17.3491      2.00000
     54     -17.3477      2.00000
     55     -17.2794      2.00000
     56     -17.2556      2.00000
     57     -17.2461      2.00000
     58     -17.2287      2.00000
     59     -17.2233      2.00000
     60     -17.2197      2.00000
     61     -17.2115      2.00000
     62     -17.1996      2.00000
     63     -17.1949      2.00000
     64     -17.1801      2.00000
     65     -17.1737      2.00000
     66     -17.1631      2.00000
     67     -17.1539      2.00000
     68     -17.1470      2.00000
     69     -17.1389      2.00000
     70     -17.1321      2.00000
     71     -17.1274      2.00000
     72     -17.1197      2.00000
     73     -17.1142      2.00000
     74     -17.1135      2.00000
     75     -17.1047      2.00000
     76     -17.0818      2.00000
     77     -17.0775      2.00000
     78     -17.0612      2.00000
     79     -17.0581      2.00000
     80     -17.0513      2.00000
     81     -17.0462      2.00000
     82     -17.0429      2.00000
     83     -17.0407      2.00000
     84     -17.0346      2.00000
     85     -17.0170      2.00000
     86     -17.0099      2.00000
     87     -17.0041      2.00000
     88     -16.9937      2.00000
     89     -16.9870      2.00000
     90     -16.9755      2.00000
     91     -16.9637      2.00000
     92     -16.9563      2.00000
     93     -16.9482      2.00000
     94     -16.9353      2.00000
     95     -16.9247      2.00000
     96     -16.9200      2.00000
     97     -16.9196      2.00000
     98     -16.9046      2.00000
     99     -16.9007      2.00000
    100     -16.8974      2.00000
    101     -16.8918      2.00000
    102     -16.8879      2.00000
    103     -16.8865      2.00000
    104     -16.8780      2.00000
    105     -16.8709      2.00000
    106     -16.8674      2.00000
    107     -16.8628      2.00000
    108     -16.8587      2.00000
    109     -16.8539      2.00000
    110     -16.8531      2.00000
    111     -16.8488      2.00000
    112     -16.8406      2.00000
    113     -16.8361      2.00000
    114     -16.8310      2.00000
    115     -16.8174      2.00000
    116     -16.8052      2.00000
    117     -16.8015      2.00000
    118     -16.7991      2.00000
    119     -16.7923      2.00000
    120     -16.7861      2.00000
    121     -16.7806      2.00000
    122     -16.7648      2.00000
    123     -16.7321      2.00000
    124     -16.7255      2.00000
    125     -16.7166      2.00000
    126     -16.7120      2.00000
    127     -16.6901      2.00000
    128     -16.6795      2.00000
    129     -16.6639      2.00000
    130     -16.6583      2.00000
    131     -16.6440      2.00000
    132     -16.6365      2.00000
    133     -16.6264      2.00000
    134     -16.6250      2.00000
    135     -16.6198      2.00000
    136     -16.6173      2.00000
    137     -16.6011      2.00000
    138     -16.5980      2.00000
    139     -15.5230      2.00000
    140     -15.4892      2.00000
    141     -15.4318      2.00000
    142     -15.4266      2.00000
    143     -15.4210      2.00000
    144     -15.4199      2.00000
    145     -15.3915      2.00000
    146     -15.3813      2.00000
    147     -15.3676      2.00000
    148     -15.3514      2.00000
    149     -15.3455      2.00000
    150     -15.3345      2.00000
    151     -15.3320      2.00000
    152     -15.3300      2.00000
    153     -15.3170      2.00000
    154     -15.3103      2.00000
    155     -15.3068      2.00000
    156     -15.2955      2.00000
    157     -15.2718      2.00000
    158     -15.2615      2.00000
    159     -15.2507      2.00000
    160     -15.2435      2.00000
    161     -15.2217      2.00000
    162     -15.2141      2.00000
    163     -15.2089      2.00000
    164     -15.2075      2.00000
    165     -15.2012      2.00000
    166     -15.1959      2.00000
    167     -15.1730      2.00000
    168     -15.1661      2.00000
    169     -15.1657      2.00000
    170     -15.1556      2.00000
    171     -15.1399      2.00000
    172     -15.1341      2.00000
    173     -15.1198      2.00000
    174     -15.1111      2.00000
    175     -15.1024      2.00000
    176     -15.0923      2.00000
    177     -15.0835      2.00000
    178     -15.0804      2.00000
    179     -15.0787      2.00000
    180     -15.0690      2.00000
    181     -15.0657      2.00000
    182     -15.0589      2.00000
    183     -15.0520      2.00000
    184     -15.0495      2.00000
    185     -15.0473      2.00000
    186     -15.0402      2.00000
    187     -15.0316      2.00000
    188     -15.0020      2.00000
    189     -14.9976      2.00000
    190     -14.9739      2.00000
    191     -14.9595      2.00000
    192     -14.9501      2.00000
    193     -14.9051      2.00000
    194     -14.7881      2.00000
    195     -14.7789      2.00000
    196     -14.6568      2.00000
    197     -14.6296      2.00000
    198     -14.5988      2.00000
    199      -5.2002      2.00000
    200      -5.1225      2.00000
    201      -5.0861      2.00000
    202      -5.0818      2.00000
    203      -5.0040      2.00000
    204      -4.9964      2.00000
    205      -4.9953      2.00000
    206      -4.9383      2.00000
    207      -4.9249      2.00000
    208      -4.9218      2.00000
    209      -4.9150      2.00000
    210      -4.9024      2.00000
    211      -4.8523      2.00000
    212      -4.8447      2.00000
    213      -4.8228      2.00000
    214      -4.7899      2.00000
    215      -4.7865      2.00000
    216      -4.7363      2.00000
    217      -3.3012      2.00000
    218      -3.2670      2.00000
    219      -3.2410      2.00000
    220      -3.2119      2.00000
    221      -3.2092      2.00000
    222      -3.1919      2.00000
    223      -3.1858      2.00000
    224      -3.0248      2.00000
    225      -3.0042      2.00000
    226      -2.9881      2.00000
    227      -2.9710      2.00000
    228      -2.9669      2.00000
    229      -2.9514      2.00000
    230      -2.9386      2.00000
    231      -2.8904      2.00000
    232      -2.8820      2.00000
    233      -2.8739      2.00000
    234      -2.8662      2.00000
    235      -2.8627      2.00000
    236      -2.8566      2.00000
    237      -2.8392      2.00000
    238      -2.8259      2.00000
    239      -2.8060      2.00000
    240      -2.8044      2.00000
    241      -2.7980      2.00000
    242      -2.7873      2.00000
    243      -2.7255      2.00000
    244      -2.6914      2.00000
    245      -2.6622      2.00000
    246      -2.6419      2.00000
    247      -2.6362      2.00000
    248      -2.6230      2.00000
    249      -2.6132      2.00000
    250      -2.6092      2.00000
    251      -2.5931      2.00000
    252      -2.5865      2.00000
    253      -2.5466      2.00000
    254      -2.5337      2.00000
    255      -2.4956      2.00000
    256      -2.4843      2.00000
    257      -2.4633      2.00000
    258      -2.4542      2.00000
    259      -2.4442      2.00000
    260      -2.4343      2.00000
    261      -2.4299      2.00000
    262      -2.4227      2.00000
    263      -2.4064      2.00000
    264      -2.3821      2.00000
    265      -2.3704      2.00000
    266      -2.3513      2.00000
    267      -2.3454      2.00000
    268      -2.3405      2.00000
    269      -2.3232      2.00000
    270      -2.3208      2.00000
    271      -2.2900      2.00000
    272      -2.2811      2.00000
    273      -2.2199      2.00000
    274      -2.0280      2.00000
    275      -1.9004      2.00000
    276      -1.7256      2.00000
    277      -1.0642      2.00000
    278      -1.0060      2.00000
    279      -0.9958      2.00000
    280      -0.9885      2.00000
    281      -0.9730      2.00000
    282      -0.9719      2.00000
    283      -0.9523      2.00000
    284      -0.8500      2.00000
    285      -0.8359      2.00000
    286      -0.8143      2.00000
    287      -0.8014      2.00000
    288      -0.7894      2.00000
    289      -0.7819      2.00000
    290      -0.7774      2.00000
    291      -0.7579      2.00000
    292      -0.6787      2.00000
    293      -0.6711      2.00000
    294      -0.6193      2.00000
    295      -0.6124      2.00000
    296      -0.5982      2.00000
    297      -0.5806      2.00000
    298      -0.5668      2.00000
    299      -0.5652      2.00000
    300      -0.5567      2.00000
    301      -0.5487      2.00000
    302      -0.5396      2.00000
    303      -0.5296      2.00000
    304      -0.4956      2.00000
    305      -0.4933      2.00000
    306      -0.4803      2.00000
    307      -0.4699      2.00000
    308      -0.4649      2.00000
    309      -0.4557      2.00000
    310      -0.4508      2.00000
    311      -0.4357      2.00000
    312      -0.4239      2.00000
    313      -0.4067      2.00000
    314      -0.3981      2.00000
    315      -0.3930      2.00000
    316      -0.3515      2.00000
    317      -0.3459      2.00000
    318      -0.3314      2.00000
    319      -0.3219      2.00000
    320      -0.3137      2.00000
    321      -0.3093      2.00000
    322      -0.2945      2.00000
    323      -0.2719      2.00000
    324      -0.2511      2.00000
    325      -0.2501      2.00000
    326      -0.2460      2.00000
    327      -0.2172      2.00000
    328      -0.1920      2.00000
    329      -0.1897      2.00000
    330      -0.1514      2.00000
    331      -0.1036      2.00000
    332      -0.0884      2.00000
    333      -0.0511      2.00000
    334      -0.0475      2.00000
    335      -0.0424      2.00000
    336      -0.0292      2.00000
    337       0.0367      2.00000
    338       0.0415      2.00000
    339       0.0756      2.00000
    340       0.0910      2.00000
    341       0.1017      2.00000
    342       0.1120      2.00000
    343       0.1474      2.00000
    344       0.1552      2.00000
    345       0.1651      2.00000
    346       0.1738      2.00000
    347       0.1770      2.00000
    348       0.1840      2.00000
    349       0.2126      2.00000
    350       0.2164      2.00000
    351       0.2258      2.00000
    352       0.2352      2.00000
    353       0.2723      2.00000
    354       0.3121      2.00000
    355       0.3161      2.00000
    356       0.3362      2.00000
    357       0.3400      2.00000
    358       0.4185      2.00000
    359       0.4294      2.00000
    360       0.4642      2.00000
    361       0.4833      2.00000
    362       0.4943      2.00000
    363       0.5027      2.00000
    364       0.5098      2.00000
    365       0.5174      2.00000
    366       0.5642      2.00000
    367       0.8744      2.00000
    368       0.9027      2.00000
    369       0.9138      2.00000
    370       0.9193      2.00000
    371       0.9282      2.00000
    372       0.9589      2.00000
    373       0.9992      2.00000
    374       1.0387      2.00000
    375       1.0534      2.00000
    376       1.0890      2.00000
    377       1.1012      2.00000
    378       1.1092      2.00000
    379       1.1269      2.00000
    380       1.1405      2.00000
    381       1.1475      2.00000
    382       1.1642      2.00000
    383       1.1834      2.00000
    384       1.1950      2.00000
    385       1.2007      2.00000
    386       1.2151      2.00000
    387       1.2240      2.00000
    388       1.2325      2.00000
    389       1.2509      2.00000
    390       1.2554      2.00000
    391       1.2643      2.00000
    392       1.2708      2.00000
    393       1.2885      2.00000
    394       1.2925      2.00000
    395       1.3036      2.00000
    396       1.3207      2.00000
    397       1.3356      2.00000
    398       1.3418      2.00000
    399       1.3562      2.00000
    400       1.3636      2.00000
    401       1.3733      2.00000
    402       1.3882      2.00000
    403       1.4055      2.00000
    404       1.4105      2.00000
    405       1.4395      2.00000
    406       1.4464      2.00000
    407       1.4612      2.00000
    408       1.4688      2.00000
    409       1.4833      2.00000
    410       1.4994      2.00000
    411       1.5059      2.00000
    412       1.5151      2.00000
    413       1.5444      2.00000
    414       1.5486      2.00000
    415       1.5625      2.00000
    416       1.5776      2.00000
    417       1.5801      2.00000
    418       1.5831      2.00000
    419       1.5936      2.00000
    420       1.6043      2.00000
    421       1.6119      2.00000
    422       1.6314      2.00000
    423       1.6407      2.00000
    424       1.6661      2.00000
    425       1.6729      2.00000
    426       1.7394      2.00000
    427       1.7672      2.00000
    428       1.7747      2.00000
    429       1.7884      2.00000
    430       1.7981      2.00000
    431       1.8077      2.00000
    432       1.8219      2.00000
    433       7.6684      0.00000
    434       8.0854      0.00000
    435       8.1055      0.00000
    436       8.1618      0.00000
    437       8.2629      0.00000
    438       8.4054      0.00000
    439       8.4347      0.00000
    440       8.4526      0.00000
    441       8.4649      0.00000
    442       8.4831      0.00000
    443       8.5129      0.00000
    444       8.5621      0.00000
    445       8.5672      0.00000
    446       8.6181      0.00000
    447       8.6352      0.00000
    448       8.6513      0.00000
    449       8.6956      0.00000
    450       8.7468      0.00000
    451       8.7758      0.00000
    452       8.7838      0.00000
    453       8.8124      0.00000
    454       8.8345      0.00000
    455       8.8608      0.00000
    456       8.8707      0.00000
    457       8.8815      0.00000
    458       8.9132      0.00000
    459       8.9308      0.00000
    460       8.9374      0.00000
    461       8.9703      0.00000
    462       8.9813      0.00000
    463       8.9880      0.00000
    464       9.0102      0.00000
    465       9.0207      0.00000
    466       9.0559      0.00000
    467       9.0821      0.00000
    468       9.0942      0.00000
    469       9.1238      0.00000
    470       9.1316      0.00000
    471       9.1429      0.00000
    472       9.1630      0.00000
    473       9.1712      0.00000
    474       9.1803      0.00000
    475       9.2068      0.00000
    476       9.2345      0.00000
    477       9.2394      0.00000
    478       9.2526      0.00000
    479       9.2615      0.00000
    480       9.2757      0.00000
    481       9.2988      0.00000
    482       9.3080      0.00000
    483       9.3189      0.00000
    484       9.3341      0.00000
    485       9.3414      0.00000
    486       9.3589      0.00000
    487       9.3613      0.00000
    488       9.3835      0.00000
    489       9.3893      0.00000
    490       9.3968      0.00000
    491       9.4042      0.00000
    492       9.4082      0.00000
    493       9.4291      0.00000
    494       9.4330      0.00000
    495       9.4444      0.00000
    496       9.4549      0.00000
    497       9.4606      0.00000
    498       9.4705      0.00000
    499       9.4831      0.00000
    500       9.4929      0.00000
    501       9.5074      0.00000
    502       9.5233      0.00000
    503       9.5350      0.00000
    504       9.5479      0.00000
    505       9.5599      0.00000
    506       9.5784      0.00000
    507       9.6065      0.00000
    508       9.6338      0.00000
    509       9.6528      0.00000
    510       9.6743      0.00000
    511       9.6883      0.00000
    512       9.7066      0.00000
    513       9.7424      0.00000
    514       9.7469      0.00000
    515       9.7710      0.00000
    516       9.8046      0.00000
    517       9.8162      0.00000
    518       9.8473      0.00000
    519       9.8651      0.00000
    520       9.8942      0.00000
    521       9.9372      0.00000
    522      10.0081      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0935      2.00000
      2     -36.0635      2.00000
      3     -36.0243      2.00000
      4     -35.9948      2.00000
      5     -35.9866      2.00000
      6     -35.9827      2.00000
      7     -35.9724      2.00000
      8     -35.9706      2.00000
      9     -35.9679      2.00000
     10     -35.9588      2.00000
     11     -35.9440      2.00000
     12     -35.8882      2.00000
     13     -35.8638      2.00000
     14     -35.8274      2.00000
     15     -35.7943      2.00000
     16     -35.7750      2.00000
     17     -35.7694      2.00000
     18     -35.7481      2.00000
     19     -35.7434      2.00000
     20     -35.7412      2.00000
     21     -35.7367      2.00000
     22     -35.7357      2.00000
     23     -35.7349      2.00000
     24     -35.7334      2.00000
     25     -35.7294      2.00000
     26     -35.7248      2.00000
     27     -35.7228      2.00000
     28     -35.7195      2.00000
     29     -35.7177      2.00000
     30     -35.7146      2.00000
     31     -18.3320      2.00000
     32     -18.3083      2.00000
     33     -18.3021      2.00000
     34     -18.2888      2.00000
     35     -18.2831      2.00000
     36     -18.2745      2.00000
     37     -18.2402      2.00000
     38     -18.2366      2.00000
     39     -18.2277      2.00000
     40     -18.2245      2.00000
     41     -18.2166      2.00000
     42     -18.2062      2.00000
     43     -18.1716      2.00000
     44     -18.1674      2.00000
     45     -18.1258      2.00000
     46     -18.1242      2.00000
     47     -18.1213      2.00000
     48     -18.0281      2.00000
     49     -17.4199      2.00000
     50     -17.4032      2.00000
     51     -17.3690      2.00000
     52     -17.3655      2.00000
     53     -17.3507      2.00000
     54     -17.3466      2.00000
     55     -17.2613      2.00000
     56     -17.2524      2.00000
     57     -17.2450      2.00000
     58     -17.2263      2.00000
     59     -17.2234      2.00000
     60     -17.2183      2.00000
     61     -17.2110      2.00000
     62     -17.1996      2.00000
     63     -17.1937      2.00000
     64     -17.1793      2.00000
     65     -17.1744      2.00000
     66     -17.1617      2.00000
     67     -17.1563      2.00000
     68     -17.1483      2.00000
     69     -17.1439      2.00000
     70     -17.1381      2.00000
     71     -17.1299      2.00000
     72     -17.1172      2.00000
     73     -17.1163      2.00000
     74     -17.1109      2.00000
     75     -17.1066      2.00000
     76     -17.0860      2.00000
     77     -17.0766      2.00000
     78     -17.0690      2.00000
     79     -17.0571      2.00000
     80     -17.0527      2.00000
     81     -17.0502      2.00000
     82     -17.0465      2.00000
     83     -17.0346      2.00000
     84     -17.0318      2.00000
     85     -17.0202      2.00000
     86     -17.0102      2.00000
     87     -17.0073      2.00000
     88     -16.9925      2.00000
     89     -16.9868      2.00000
     90     -16.9728      2.00000
     91     -16.9596      2.00000
     92     -16.9537      2.00000
     93     -16.9396      2.00000
     94     -16.9387      2.00000
     95     -16.9320      2.00000
     96     -16.9183      2.00000
     97     -16.9129      2.00000
     98     -16.9071      2.00000
     99     -16.9018      2.00000
    100     -16.8970      2.00000
    101     -16.8926      2.00000
    102     -16.8906      2.00000
    103     -16.8854      2.00000
    104     -16.8789      2.00000
    105     -16.8743      2.00000
    106     -16.8720      2.00000
    107     -16.8674      2.00000
    108     -16.8593      2.00000
    109     -16.8551      2.00000
    110     -16.8519      2.00000
    111     -16.8491      2.00000
    112     -16.8427      2.00000
    113     -16.8346      2.00000
    114     -16.8298      2.00000
    115     -16.8210      2.00000
    116     -16.8031      2.00000
    117     -16.8022      2.00000
    118     -16.7929      2.00000
    119     -16.7876      2.00000
    120     -16.7836      2.00000
    121     -16.7789      2.00000
    122     -16.7587      2.00000
    123     -16.7304      2.00000
    124     -16.7284      2.00000
    125     -16.7125      2.00000
    126     -16.7106      2.00000
    127     -16.6942      2.00000
    128     -16.6750      2.00000
    129     -16.6714      2.00000
    130     -16.6618      2.00000
    131     -16.6462      2.00000
    132     -16.6350      2.00000
    133     -16.6278      2.00000
    134     -16.6217      2.00000
    135     -16.6200      2.00000
    136     -16.6189      2.00000
    137     -16.6007      2.00000
    138     -16.5990      2.00000
    139     -15.5224      2.00000
    140     -15.4869      2.00000
    141     -15.4391      2.00000
    142     -15.4266      2.00000
    143     -15.4184      2.00000
    144     -15.4136      2.00000
    145     -15.3923      2.00000
    146     -15.3873      2.00000
    147     -15.3729      2.00000
    148     -15.3561      2.00000
    149     -15.3540      2.00000
    150     -15.3440      2.00000
    151     -15.3361      2.00000
    152     -15.3201      2.00000
    153     -15.3094      2.00000
    154     -15.3087      2.00000
    155     -15.3022      2.00000
    156     -15.2962      2.00000
    157     -15.2640      2.00000
    158     -15.2603      2.00000
    159     -15.2547      2.00000
    160     -15.2456      2.00000
    161     -15.2134      2.00000
    162     -15.2100      2.00000
    163     -15.2096      2.00000
    164     -15.2080      2.00000
    165     -15.2021      2.00000
    166     -15.1969      2.00000
    167     -15.1780      2.00000
    168     -15.1760      2.00000
    169     -15.1677      2.00000
    170     -15.1602      2.00000
    171     -15.1306      2.00000
    172     -15.1281      2.00000
    173     -15.1163      2.00000
    174     -15.1094      2.00000
    175     -15.1019      2.00000
    176     -15.0977      2.00000
    177     -15.0918      2.00000
    178     -15.0849      2.00000
    179     -15.0729      2.00000
    180     -15.0711      2.00000
    181     -15.0650      2.00000
    182     -15.0614      2.00000
    183     -15.0515      2.00000
    184     -15.0485      2.00000
    185     -15.0440      2.00000
    186     -15.0392      2.00000
    187     -15.0353      2.00000
    188     -15.0037      2.00000
    189     -14.9988      2.00000
    190     -14.9729      2.00000
    191     -14.9523      2.00000
    192     -14.9475      2.00000
    193     -14.9050      2.00000
    194     -14.7874      2.00000
    195     -14.7748      2.00000
    196     -14.6564      2.00000
    197     -14.6297      2.00000
    198     -14.5983      2.00000
    199      -5.1947      2.00000
    200      -5.1272      2.00000
    201      -5.0852      2.00000
    202      -5.0782      2.00000
    203      -5.0104      2.00000
    204      -5.0023      2.00000
    205      -4.9974      2.00000
    206      -4.9310      2.00000
    207      -4.9278      2.00000
    208      -4.9224      2.00000
    209      -4.9101      2.00000
    210      -4.9031      2.00000
    211      -4.8575      2.00000
    212      -4.8471      2.00000
    213      -4.8209      2.00000
    214      -4.7888      2.00000
    215      -4.7854      2.00000
    216      -4.7358      2.00000
    217      -3.3397      2.00000
    218      -3.2878      2.00000
    219      -3.2465      2.00000
    220      -3.2214      2.00000
    221      -3.1974      2.00000
    222      -3.1939      2.00000
    223      -3.1672      2.00000
    224      -3.0057      2.00000
    225      -2.9832      2.00000
    226      -2.9752      2.00000
    227      -2.9662      2.00000
    228      -2.9583      2.00000
    229      -2.9539      2.00000
    230      -2.9339      2.00000
    231      -2.9006      2.00000
    232      -2.8937      2.00000
    233      -2.8770      2.00000
    234      -2.8706      2.00000
    235      -2.8641      2.00000
    236      -2.8558      2.00000
    237      -2.8484      2.00000
    238      -2.8254      2.00000
    239      -2.8161      2.00000
    240      -2.8021      2.00000
    241      -2.7936      2.00000
    242      -2.7829      2.00000
    243      -2.7347      2.00000
    244      -2.6879      2.00000
    245      -2.6594      2.00000
    246      -2.6467      2.00000
    247      -2.6412      2.00000
    248      -2.6179      2.00000
    249      -2.6128      2.00000
    250      -2.6045      2.00000
    251      -2.5895      2.00000
    252      -2.5757      2.00000
    253      -2.5612      2.00000
    254      -2.5393      2.00000
    255      -2.4965      2.00000
    256      -2.4829      2.00000
    257      -2.4720      2.00000
    258      -2.4515      2.00000
    259      -2.4444      2.00000
    260      -2.4296      2.00000
    261      -2.4243      2.00000
    262      -2.4166      2.00000
    263      -2.3960      2.00000
    264      -2.3871      2.00000
    265      -2.3701      2.00000
    266      -2.3515      2.00000
    267      -2.3454      2.00000
    268      -2.3318      2.00000
    269      -2.3254      2.00000
    270      -2.3220      2.00000
    271      -2.2833      2.00000
    272      -2.2732      2.00000
    273      -2.2126      2.00000
    274      -2.0311      2.00000
    275      -1.9028      2.00000
    276      -1.7185      2.00000
    277      -1.0620      2.00000
    278      -1.0042      2.00000
    279      -0.9924      2.00000
    280      -0.9830      2.00000
    281      -0.9776      2.00000
    282      -0.9709      2.00000
    283      -0.9532      2.00000
    284      -0.8438      2.00000
    285      -0.8353      2.00000
    286      -0.8254      2.00000
    287      -0.7973      2.00000
    288      -0.7918      2.00000
    289      -0.7773      2.00000
    290      -0.7740      2.00000
    291      -0.7464      2.00000
    292      -0.6917      2.00000
    293      -0.6682      2.00000
    294      -0.6225      2.00000
    295      -0.6130      2.00000
    296      -0.5967      2.00000
    297      -0.5753      2.00000
    298      -0.5707      2.00000
    299      -0.5606      2.00000
    300      -0.5537      2.00000
    301      -0.5490      2.00000
    302      -0.5337      2.00000
    303      -0.5304      2.00000
    304      -0.4956      2.00000
    305      -0.4876      2.00000
    306      -0.4781      2.00000
    307      -0.4743      2.00000
    308      -0.4726      2.00000
    309      -0.4533      2.00000
    310      -0.4447      2.00000
    311      -0.4389      2.00000
    312      -0.4297      2.00000
    313      -0.4071      2.00000
    314      -0.4012      2.00000
    315      -0.3942      2.00000
    316      -0.3516      2.00000
    317      -0.3424      2.00000
    318      -0.3303      2.00000
    319      -0.3219      2.00000
    320      -0.3172      2.00000
    321      -0.3058      2.00000
    322      -0.2996      2.00000
    323      -0.2841      2.00000
    324      -0.2528      2.00000
    325      -0.2472      2.00000
    326      -0.2430      2.00000
    327      -0.2116      2.00000
    328      -0.1985      2.00000
    329      -0.1954      2.00000
    330      -0.1550      2.00000
    331      -0.1025      2.00000
    332      -0.0923      2.00000
    333      -0.0502      2.00000
    334      -0.0468      2.00000
    335      -0.0418      2.00000
    336      -0.0319      2.00000
    337       0.0260      2.00000
    338       0.0523      2.00000
    339       0.0588      2.00000
    340       0.0984      2.00000
    341       0.1109      2.00000
    342       0.1152      2.00000
    343       0.1488      2.00000
    344       0.1536      2.00000
    345       0.1632      2.00000
    346       0.1681      2.00000
    347       0.1742      2.00000
    348       0.1902      2.00000
    349       0.2118      2.00000
    350       0.2154      2.00000
    351       0.2217      2.00000
    352       0.2309      2.00000
    353       0.2686      2.00000
    354       0.3109      2.00000
    355       0.3193      2.00000
    356       0.3356      2.00000
    357       0.3374      2.00000
    358       0.4217      2.00000
    359       0.4315      2.00000
    360       0.4535      2.00000
    361       0.4855      2.00000
    362       0.4875      2.00000
    363       0.5037      2.00000
    364       0.5098      2.00000
    365       0.5204      2.00000
    366       0.5657      2.00000
    367       0.8336      2.00000
    368       0.8827      2.00000
    369       0.9150      2.00000
    370       0.9357      2.00000
    371       0.9445      2.00000
    372       0.9630      2.00000
    373       0.9972      2.00000
    374       1.0461      2.00000
    375       1.0540      2.00000
    376       1.0884      2.00000
    377       1.0954      2.00000
    378       1.1036      2.00000
    379       1.1353      2.00000
    380       1.1423      2.00000
    381       1.1626      2.00000
    382       1.1785      2.00000
    383       1.1856      2.00000
    384       1.1920      2.00000
    385       1.1946      2.00000
    386       1.2075      2.00000
    387       1.2252      2.00000
    388       1.2358      2.00000
    389       1.2432      2.00000
    390       1.2573      2.00000
    391       1.2627      2.00000
    392       1.2727      2.00000
    393       1.2872      2.00000
    394       1.2923      2.00000
    395       1.3023      2.00000
    396       1.3231      2.00000
    397       1.3428      2.00000
    398       1.3499      2.00000
    399       1.3529      2.00000
    400       1.3634      2.00000
    401       1.3810      2.00000
    402       1.3904      2.00000
    403       1.4101      2.00000
    404       1.4153      2.00000
    405       1.4391      2.00000
    406       1.4488      2.00000
    407       1.4668      2.00000
    408       1.4771      2.00000
    409       1.4860      2.00000
    410       1.4926      2.00000
    411       1.5062      2.00000
    412       1.5258      2.00000
    413       1.5382      2.00000
    414       1.5448      2.00000
    415       1.5510      2.00000
    416       1.5653      2.00000
    417       1.5779      2.00000
    418       1.5885      2.00000
    419       1.5930      2.00000
    420       1.6076      2.00000
    421       1.6122      2.00000
    422       1.6273      2.00000
    423       1.6350      2.00000
    424       1.6625      2.00000
    425       1.6709      2.00000
    426       1.7396      2.00000
    427       1.7664      2.00000
    428       1.7741      2.00000
    429       1.7911      2.00000
    430       1.7980      2.00000
    431       1.8024      2.00000
    432       1.8226      2.00000
    433       7.6764      0.00000
    434       8.0955      0.00000
    435       8.1195      0.00000
    436       8.1632      0.00000
    437       8.2597      0.00000
    438       8.4121      0.00000
    439       8.4367      0.00000
    440       8.4628      0.00000
    441       8.4705      0.00000
    442       8.4840      0.00000
    443       8.5040      0.00000
    444       8.5534      0.00000
    445       8.5646      0.00000
    446       8.6066      0.00000
    447       8.6276      0.00000
    448       8.6599      0.00000
    449       8.6691      0.00000
    450       8.7527      0.00000
    451       8.7638      0.00000
    452       8.7981      0.00000
    453       8.8300      0.00000
    454       8.8569      0.00000
    455       8.8733      0.00000
    456       8.8796      0.00000
    457       8.8873      0.00000
    458       8.9001      0.00000
    459       8.9192      0.00000
    460       8.9341      0.00000
    461       8.9467      0.00000
    462       8.9744      0.00000
    463       8.9885      0.00000
    464       8.9922      0.00000
    465       9.0179      0.00000
    466       9.0619      0.00000
    467       9.0762      0.00000
    468       9.0920      0.00000
    469       9.1248      0.00000
    470       9.1317      0.00000
    471       9.1418      0.00000
    472       9.1563      0.00000
    473       9.1739      0.00000
    474       9.1837      0.00000
    475       9.2076      0.00000
    476       9.2157      0.00000
    477       9.2417      0.00000
    478       9.2477      0.00000
    479       9.2664      0.00000
    480       9.2816      0.00000
    481       9.2896      0.00000
    482       9.3122      0.00000
    483       9.3304      0.00000
    484       9.3454      0.00000
    485       9.3545      0.00000
    486       9.3590      0.00000
    487       9.3632      0.00000
    488       9.3811      0.00000
    489       9.3851      0.00000
    490       9.3944      0.00000
    491       9.4129      0.00000
    492       9.4164      0.00000
    493       9.4283      0.00000
    494       9.4395      0.00000
    495       9.4484      0.00000
    496       9.4592      0.00000
    497       9.4659      0.00000
    498       9.4701      0.00000
    499       9.4758      0.00000
    500       9.4872      0.00000
    501       9.5033      0.00000
    502       9.5119      0.00000
    503       9.5187      0.00000
    504       9.5510      0.00000
    505       9.5747      0.00000
    506       9.5851      0.00000
    507       9.5978      0.00000
    508       9.6094      0.00000
    509       9.6532      0.00000
    510       9.6632      0.00000
    511       9.6779      0.00000
    512       9.7068      0.00000
    513       9.7291      0.00000
    514       9.7583      0.00000
    515       9.7798      0.00000
    516       9.7984      0.00000
    517       9.8292      0.00000
    518       9.8578      0.00000
    519       9.8849      0.00000
    520       9.9181      0.00000
    521       9.9327      0.00000
    522       9.9805      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
 12.374 -15.072   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.072  18.378  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.568   0.030   0.019  10.310  -0.041  -0.026
 -0.067   0.086   0.030  -8.646  -0.049  -0.041  10.414   0.065
 -0.039   0.049   0.019  -0.049  -8.586  -0.026   0.065  10.334
 -0.032   0.041  10.310  -0.041  -0.026 -12.257   0.055   0.034
  0.085  -0.108  -0.041  10.414   0.065   0.055 -12.397  -0.087
  0.049  -0.062  -0.026   0.065  10.334   0.034  -0.087 -12.289
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.256   0.148  -0.042   0.112   0.065
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.036
 -0.097  -0.091   2.214  -0.047  -0.038   0.268  -0.043  -0.029
  0.256   0.239  -0.047   2.387   0.103  -0.043   0.385   0.073
  0.148   0.137  -0.038   0.103   2.247  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.45
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16825.00315-16859.76649-15863.40922    22.36856   -28.72394    43.87658
  Hartree  5621.67977  5604.57896  6057.86496    11.04594   -17.47868     5.52902
  E(xc)   -4053.07074 -4053.24022 -4048.52792     0.07084    -0.02224     0.27608
  Local   -2055.98180 -2011.71346 -3379.31778   -32.36992    46.31572   -32.09479
  n-local -2179.95143 -2180.93325 -2195.73851    -0.12448    -0.24758    -0.65763
  augment  1163.80606  1164.40126  1164.32828    -0.00054     0.02127    -1.02791
  Kinetic 15122.40945 15133.69999 15059.82754    -0.41330     0.11847   -16.01816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.15072   -44.01209   -46.01154     0.57711    -0.01697    -0.11681
  in kB     -46.10742   -43.03824   -44.99344     0.56434    -0.01660    -0.11423
  external pressure =      -44.71 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
 -----------------------------------------------------------------------------------------------
   0.878E+02 0.367E+01 0.105E+03   -.104E+03 0.683E+01 -.132E+03   0.157E+02 -.105E+02 0.275E+02   0.244E-03 0.494E-04 -.112E-02
   0.809E+02 -.180E+01 0.949E+02   -.957E+02 0.129E+02 -.123E+03   0.148E+02 -.111E+02 0.281E+02   0.877E-03 0.537E-03 -.103E-03
   0.893E+02 0.451E+01 0.111E+03   -.106E+03 0.521E+01 -.139E+03   0.167E+02 -.972E+01 0.273E+02   0.571E-03 -.488E-04 0.177E-02
   -.860E+02 -.461E+01 -.113E+03   0.101E+03 -.612E+01 0.141E+03   -.152E+02 0.107E+02 -.276E+02   0.769E-03 0.959E-04 -.176E-02
   -.825E+02 0.203E+01 -.942E+02   0.975E+02 -.134E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   0.152E-03 -.219E-03 0.126E-02
   -.842E+02 0.517E+00 -.998E+02   0.996E+02 -.115E+02 0.127E+03   -.153E+02 0.109E+02 -.276E+02   0.124E-02 -.487E-04 0.147E-02
   -.459E+02 0.771E+02 0.106E+03   0.460E+02 -.970E+02 -.134E+03   -.937E-01 0.198E+02 0.272E+02   0.172E-03 -.401E-03 -.378E-03
   -.393E+02 0.738E+02 0.866E+02   0.369E+02 -.929E+02 -.114E+03   0.236E+01 0.190E+02 0.273E+02   -.917E-03 -.628E-03 0.187E-04
   -.487E+02 0.765E+02 0.111E+03   0.488E+02 -.961E+02 -.138E+03   -.876E-01 0.196E+02 0.271E+02   0.237E-03 0.163E-03 0.841E-03
   0.449E+02 -.776E+02 -.116E+03   -.461E+02 0.977E+02 0.143E+03   0.117E+01 -.201E+02 -.270E+02   0.176E-03 -.347E-03 -.132E-02
   0.388E+02 -.738E+02 -.930E+02   -.365E+02 0.927E+02 0.121E+03   -.227E+01 -.189E+02 -.277E+02   0.315E-03 -.105E-04 0.639E-04
   0.418E+02 -.755E+02 -.958E+02   -.401E+02 0.949E+02 0.123E+03   -.169E+01 -.195E+02 -.271E+02   -.921E-03 -.731E-03 -.240E-03
   -.394E+02 -.789E+02 0.107E+03   0.559E+02 0.886E+02 -.134E+03   -.165E+02 -.974E+01 0.273E+02   -.157E-03 0.455E-03 -.353E-03
   -.435E+02 -.687E+02 0.841E+02   0.609E+02 0.760E+02 -.111E+03   -.175E+02 -.729E+01 0.272E+02   0.632E-03 -.386E-03 -.364E-03
   -.401E+02 -.798E+02 0.111E+03   0.569E+02 0.896E+02 -.138E+03   -.168E+02 -.976E+01 0.272E+02   -.668E-03 0.176E-03 0.671E-03
   0.389E+02 0.792E+02 -.115E+03   -.552E+02 -.897E+02 0.142E+03   0.163E+02 0.105E+02 -.273E+02   -.898E-03 0.352E-04 -.952E-03
   0.432E+02 0.698E+02 -.934E+02   -.605E+02 -.772E+02 0.121E+03   0.173E+02 0.739E+01 -.278E+02   -.292E-03 0.270E-03 0.319E-03
   0.427E+02 0.740E+02 -.948E+02   -.601E+02 -.821E+02 0.122E+03   0.174E+02 0.816E+01 -.272E+02   0.131E-02 -.116E-03 -.858E-03
   -.847E+02 0.243E+01 0.945E+02   0.103E+03 -.120E+02 -.121E+03   -.181E+02 0.954E+01 0.261E+02   0.679E-03 0.230E-03 -.174E-02
   -.106E+03 -.806E+01 0.103E+03   0.125E+03 -.514E+00 -.129E+03   -.188E+02 0.857E+01 0.263E+02   -.260E-03 0.109E-03 0.118E-02
   -.984E+02 -.552E+01 0.104E+03   0.117E+03 -.303E+01 -.130E+03   -.188E+02 0.856E+01 0.263E+02   -.342E-03 0.313E-03 0.255E-02
   0.869E+02 0.231E+00 -.104E+03   -.105E+03 0.933E+01 0.130E+03   0.180E+02 -.957E+01 -.263E+02   -.587E-03 0.496E-03 -.179E-02
   0.106E+03 0.868E+01 -.107E+03   -.125E+03 -.527E+00 0.134E+03   0.191E+02 -.814E+01 -.264E+02   0.221E-04 0.743E-03 0.776E-03
   0.912E+02 0.108E+01 -.957E+02   -.108E+03 0.912E+01 0.123E+03   0.172E+02 -.102E+02 -.271E+02   0.542E-04 -.104E-03 0.279E-02
   0.422E+02 -.732E+02 0.956E+02   -.416E+02 0.922E+02 -.123E+03   -.602E+00 -.191E+02 0.279E+02   -.210E-03 0.185E-03 -.351E-02
   0.595E+02 -.870E+02 0.104E+03   -.614E+02 0.107E+03 -.130E+03   0.191E+01 -.204E+02 0.265E+02   0.339E-03 -.671E-04 0.834E-03
   0.541E+02 -.804E+02 0.105E+03   -.553E+02 0.100E+03 -.132E+03   0.117E+01 -.200E+02 0.267E+02   -.437E-03 0.352E-03 0.209E-02
   -.458E+02 0.736E+02 -.102E+03   0.459E+02 -.930E+02 0.130E+03   -.127E+00 0.195E+02 -.275E+02   -.577E-03 0.446E-03 -.430E-02
   -.596E+02 0.868E+02 -.106E+03   0.613E+02 -.107E+03 0.132E+03   -.171E+01 0.203E+02 -.265E+02   -.129E-02 0.264E-03 -.273E-03
   -.472E+02 0.767E+02 -.971E+02   0.468E+02 -.964E+02 0.124E+03   0.369E+00 0.197E+02 -.273E+02   0.263E-03 0.274E-03 0.321E-02
   0.428E+02 0.779E+02 0.943E+02   -.602E+02 -.875E+02 -.122E+03   0.174E+02 0.963E+01 0.274E+02   -.529E-03 -.370E-04 -.346E-02
   0.458E+02 0.964E+02 0.104E+03   -.626E+02 -.108E+03 -.130E+03   0.168E+02 0.119E+02 0.264E+02   -.318E-03 0.389E-04 0.600E-03
   0.439E+02 0.885E+02 0.105E+03   -.609E+02 -.998E+02 -.131E+03   0.170E+02 0.113E+02 0.266E+02   -.177E-03 -.208E-03 0.246E-02
   -.421E+02 -.788E+02 -.101E+03   0.595E+02 0.889E+02 0.128E+03   -.174E+02 -.101E+02 -.271E+02   -.787E-04 -.518E-03 -.358E-02
   -.460E+02 -.971E+02 -.105E+03   0.631E+02 0.109E+03 0.132E+03   -.170E+02 -.119E+02 -.264E+02   0.624E-03 -.694E-03 0.563E-03
   -.436E+02 -.801E+02 -.967E+02   0.610E+02 0.897E+02 0.124E+03   -.174E+02 -.964E+01 -.271E+02   -.955E-03 -.101E-03 0.290E-02
   -.615E+02 -.285E+02 0.358E+01   0.869E+02 0.483E+02 -.428E+01   -.254E+02 -.198E+02 0.708E+00   0.336E-03 0.603E-03 -.236E-02
   -.661E+02 -.249E+02 -.371E+00   0.922E+02 0.438E+02 -.101E+01   -.261E+02 -.190E+02 0.138E+01   0.814E-03 0.674E-03 0.489E-03
   -.633E+02 -.250E+02 0.102E+02   0.890E+02 0.444E+02 -.106E+02   -.257E+02 -.194E+02 0.478E+00   -.257E-03 -.461E-04 0.215E-02
   0.588E+02 0.313E+02 -.122E+02   -.840E+02 -.516E+02 0.127E+02   0.252E+02 0.202E+02 -.446E+00   0.477E-03 0.734E-03 -.250E-02
   0.642E+02 0.220E+02 0.203E+01   -.899E+02 -.409E+02 -.110E+01   0.258E+02 0.189E+02 -.920E+00   -.275E-03 -.167E-03 0.462E-03
   0.638E+02 0.263E+02 -.354E+00   -.897E+02 -.457E+02 0.117E+01   0.259E+02 0.194E+02 -.812E+00   0.105E-02 0.682E-03 0.258E-02
   0.562E+02 -.449E+02 -.100E+01   -.860E+02 0.573E+02 0.929E+00   0.298E+02 -.124E+02 0.781E-01   -.464E-03 0.155E-03 -.288E-02
   0.520E+02 -.428E+02 -.895E+01   -.813E+02 0.557E+02 0.823E+01   0.293E+02 -.130E+02 0.723E+00   0.484E-03 0.137E-03 0.644E-03
   0.539E+02 -.429E+02 0.829E+01   -.836E+02 0.554E+02 -.853E+01   0.296E+02 -.126E+02 0.237E+00   -.354E-03 0.579E-04 0.229E-02
   -.563E+02 0.463E+02 -.901E+01   0.863E+02 -.584E+02 0.905E+01   -.300E+02 0.121E+02 -.358E-01   -.659E-03 0.353E-03 -.272E-02
   -.514E+02 0.459E+02 0.465E+01   0.806E+02 -.588E+02 -.400E+01   -.293E+02 0.129E+02 -.665E+00   -.105E-03 -.115E-03 0.336E-03
   -.528E+02 0.416E+02 0.461E+01   0.824E+02 -.542E+02 -.424E+01   -.296E+02 0.127E+02 -.368E+00   0.382E-03 0.218E-03 0.237E-02
   0.549E+01 0.664E+02 0.554E+00   -.170E+01 -.985E+02 -.102E+01   -.378E+01 0.321E+02 0.477E+00   0.900E-03 -.753E-03 -.260E-02
   0.157E+02 0.681E+02 -.781E+01   -.122E+02 -.998E+02 0.741E+01   -.354E+01 0.316E+02 0.395E+00   0.219E-03 0.314E-03 -.139E-03
   0.838E+01 0.670E+02 0.846E+01   -.442E+01 -.989E+02 -.880E+01   -.396E+01 0.320E+02 0.346E+00   0.357E-03 -.909E-03 0.246E-02
   -.369E+01 -.659E+02 -.983E+01   0.104E-01 0.981E+02 0.104E+02   0.368E+01 -.321E+02 -.573E+00   0.986E-03 0.319E-03 -.261E-02
   -.124E+02 -.661E+02 0.406E+01   0.891E+01 0.979E+02 -.324E+01   0.350E+01 -.318E+02 -.823E+00   0.122E-03 -.554E-03 0.494E-03
   -.113E+02 -.678E+02 0.360E+01   0.728E+01 0.997E+02 -.310E+01   0.405E+01 -.319E+02 -.514E+00   -.607E-04 0.612E-03 0.123E-02
   -.866E+02 0.139E+02 -.869E+01   0.115E+03 0.737E+00 0.102E+02   -.284E+02 -.147E+02 -.148E+01   -.132E-02 -.907E-03 -.294E-02
   -.861E+02 0.114E+02 -.202E+02   0.115E+03 0.319E+01 0.229E+02   -.285E+02 -.146E+02 -.266E+01   -.381E-03 0.323E-03 0.331E-03
   -.848E+02 0.116E+02 0.421E+01   0.113E+03 0.336E+01 -.391E+01   -.283E+02 -.149E+02 -.306E+00   0.116E-04 0.971E-04 0.216E-02
   0.902E+02 -.153E+02 0.287E+01   -.119E+03 0.108E+01 -.504E+01   0.288E+02 0.142E+02 0.218E+01   -.575E-03 -.114E-02 -.236E-02
   0.884E+02 -.126E+02 0.150E+02   -.117E+03 -.207E+01 -.173E+02   0.287E+02 0.146E+02 0.225E+01   0.323E-03 0.105E-03 0.762E-03
   0.841E+02 -.108E+02 0.133E+02   -.112E+03 -.424E+01 -.153E+02   0.283E+02 0.150E+02 0.194E+01   0.264E-03 0.123E-03 0.133E-02
   0.341E+02 -.747E+02 0.415E+01   -.613E+02 0.913E+02 -.440E+01   0.272E+02 -.166E+02 0.232E+00   -.260E-03 -.770E-03 -.341E-02
   0.323E+02 -.835E+02 -.135E+02   -.594E+02 0.101E+03 0.153E+02   0.271E+02 -.177E+02 -.178E+01   -.909E-03 -.890E-03 0.748E-03
   0.325E+02 -.788E+02 0.706E+01   -.596E+02 0.958E+02 -.716E+01   0.271E+02 -.170E+02 0.905E-01   0.904E-03 -.116E-03 0.201E-02
   -.354E+02 0.719E+02 -.173E+02   0.626E+02 -.880E+02 0.185E+02   -.273E+02 0.161E+02 -.119E+01   0.849E-03 -.597E-03 -.242E-02
   -.342E+02 0.827E+02 0.126E+02   0.612E+02 -.100E+03 -.146E+02   -.270E+02 0.176E+02 0.200E+01   -.291E-04 0.363E-03 0.781E-03
   -.319E+02 0.814E+02 0.744E+01   0.591E+02 -.986E+02 -.853E+01   -.272E+02 0.172E+02 0.109E+01   -.853E-03 -.320E-03 0.228E-02
   0.481E+02 0.673E+02 -.276E+01   -.489E+02 -.991E+02 0.299E+01   0.784E+00 0.319E+02 -.242E+00   0.281E-03 0.204E-03 -.290E-02
   0.556E+02 0.735E+02 -.151E+02   -.574E+02 -.106E+03 0.172E+02   0.178E+01 0.324E+02 -.205E+01   0.124E-02 -.949E-03 0.584E-03
   0.525E+02 0.678E+02 0.579E+01   -.537E+02 -.998E+02 -.567E+01   0.121E+01 0.319E+02 -.127E+00   -.705E-03 0.839E-03 0.204E-02
   -.434E+02 -.661E+02 -.582E+01   0.438E+02 0.978E+02 0.597E+01   -.420E+00 -.317E+02 -.140E+00   -.158E-03 0.567E-03 -.227E-02
   -.541E+02 -.709E+02 0.131E+02   0.558E+02 0.103E+03 -.153E+02   -.170E+01 -.321E+02 0.218E+01   -.367E-03 -.184E-04 0.853E-03
   -.543E+02 -.707E+02 0.104E+02   0.556E+02 0.103E+03 -.119E+02   -.131E+01 -.323E+02 0.146E+01   0.748E-03 -.116E-02 0.230E-02
   0.132E+02 0.141E+01 0.439E+02   -.231E+02 -.197E+01 -.756E+02   0.994E+01 0.554E+00 0.317E+02   0.973E-03 -.216E-03 -.190E-02
   -.257E+01 -.779E+00 -.507E+02   0.402E+01 0.860E+00 0.827E+02   -.146E+01 -.770E-01 -.319E+02   -.493E-03 0.118E-04 -.796E-03
   -.366E-01 -.149E+00 0.318E+02   -.226E-02 0.230E+00 -.647E+02   0.341E-01 -.830E-01 0.329E+02   -.203E-03 0.614E-05 0.334E-02
   -.303E+02 -.411E+01 -.434E+02   0.485E+02 0.544E+01 0.713E+02   -.181E+02 -.132E+01 -.278E+02   -.275E-02 -.187E-03 -.611E-02
   0.439E+00 -.318E-01 0.466E+02   -.556E+00 0.628E-01 -.789E+02   0.115E+00 -.325E-01 0.323E+02   -.174E-03 -.467E-04 -.667E-03
   0.152E+01 -.294E+00 0.365E+02   -.249E+01 0.157E+00 -.687E+02   0.967E+00 0.146E+00 0.322E+02   -.219E-03 0.288E-04 0.625E-04
   0.101E+03 0.494E+02 0.625E+01   -.986E+02 -.497E+02 -.631E+01   -.202E+01 0.328E+00 0.632E-01   -.110E-03 -.829E-03 -.563E-02
   0.108E+03 0.496E+02 -.241E+02   -.106E+03 -.506E+02 0.240E+02   -.188E+01 0.107E+01 0.410E-01   0.234E-03 0.636E-03 0.772E-03
   0.106E+03 0.491E+02 0.155E+02   -.104E+03 -.497E+02 -.153E+02   -.199E+01 0.622E+00 -.158E+00   -.497E-04 -.402E-03 0.520E-02
   -.958E+02 -.517E+02 -.202E+02   0.938E+02 0.517E+02 0.204E+02   0.199E+01 0.211E-01 -.109E+00   0.179E-04 -.817E-04 -.575E-02
   -.109E+03 -.530E+02 0.211E+02   0.107E+03 0.539E+02 -.209E+02   0.186E+01 -.985E+00 -.153E+00   0.112E-04 -.342E-03 0.159E-02
   -.105E+03 -.491E+02 0.994E+01   0.103E+03 0.499E+02 -.995E+01   0.192E+01 -.801E+00 0.529E-02   0.222E-03 0.118E-02 0.392E-02
   -.860E+02 0.695E+02 0.736E+01   0.856E+02 -.674E+02 -.734E+01   0.396E+00 -.206E+01 -.311E-01   0.389E-03 0.537E-03 -.551E-02
   -.100E+03 0.683E+02 -.277E+02   0.100E+03 -.662E+02 0.277E+02   0.795E-02 -.208E+01 0.804E-01   -.913E-03 0.363E-04 0.594E-03
   -.938E+02 0.686E+02 0.163E+02   0.934E+02 -.665E+02 -.161E+02   0.426E+00 -.206E+01 -.202E+00   0.271E-03 0.117E-03 0.542E-02
   0.864E+02 -.707E+02 -.220E+02   -.858E+02 0.685E+02 0.216E+02   -.642E+00 0.214E+01 0.350E+00   0.401E-03 0.122E-03 -.600E-02
   0.977E+02 -.702E+02 0.231E+02   -.977E+02 0.680E+02 -.230E+02   -.200E-01 0.216E+01 -.186E+00   0.431E-03 0.746E-04 0.159E-02
   0.981E+02 -.684E+02 0.117E+02   -.978E+02 0.664E+02 -.117E+02   -.335E+00 0.202E+01 -.287E-01   -.874E-03 -.192E-03 0.416E-02
   -.105E+02 -.113E+03 0.662E+01   0.915E+01 0.112E+03 -.683E+01   0.137E+01 0.155E+01 0.222E+00   -.649E-03 0.116E-03 -.561E-02
   -.140E+02 -.119E+03 -.259E+02   0.121E+02 0.118E+03 0.258E+02   0.187E+01 0.106E+01 0.107E+00   0.353E-03 -.761E-03 0.627E-03
   -.104E+02 -.117E+03 0.146E+02   0.889E+01 0.116E+03 -.145E+02   0.153E+01 0.143E+01 -.113E+00   -.683E-04 0.241E-03 0.538E-02
   0.696E+01 0.108E+03 -.200E+02   -.564E+01 -.107E+03 0.203E+02   -.131E+01 -.165E+01 -.297E+00   -.814E-03 -.849E-04 -.606E-02
   0.973E+01 0.121E+03 0.220E+02   -.790E+01 -.120E+03 -.218E+02   -.182E+01 -.112E+01 -.177E+00   -.461E-03 0.156E-03 0.162E-02
   0.117E+02 0.117E+03 0.120E+02   -.101E+02 -.116E+03 -.119E+02   -.162E+01 -.127E+01 -.874E-01   -.481E-04 -.928E-03 0.401E-02
   0.135E+02 0.604E+01 -.676E+02   -.131E+02 -.587E+01 0.678E+02   -.346E+00 -.180E+00 -.187E+00   0.764E-04 0.812E-04 -.170E-02
   -.113E+01 0.377E+00 -.334E+02   0.111E+01 -.360E+00 0.339E+02   0.139E-01 -.173E-01 -.453E+00   -.163E-03 -.602E-05 0.256E-02
   -.182E+01 -.198E+01 -.476E+02   0.180E+01 0.205E+01 0.479E+02   0.220E-01 -.508E-01 -.250E+00   -.930E-04 0.306E-03 -.921E-03
   0.390E+01 0.176E+01 0.291E+02   -.384E+01 -.191E+01 -.295E+02   -.680E-01 0.161E+00 0.438E+00   0.319E-03 0.667E-04 -.197E-02
   0.540E+00 0.249E+00 0.644E+02   -.533E+00 -.248E+00 -.645E+02   -.733E-02 -.369E-02 0.134E+00   0.285E-04 -.184E-03 0.250E-02
   -.686E+01 -.364E+01 0.544E+02   0.669E+01 0.351E+01 -.548E+02   0.192E+00 0.118E+00 0.330E+00   0.625E-03 -.197E-03 -.490E-03
   0.466E+01 0.726E+01 -.579E+02   -.459E+01 -.725E+01 0.580E+02   -.807E-01 -.457E-02 -.166E+00   0.509E-03 -.471E-04 -.805E-02
   0.503E+00 0.444E+01 -.495E+02   -.534E+00 -.439E+01 0.496E+02   0.317E-01 -.382E-01 -.339E-01   0.204E-03 0.689E-04 0.126E-02
   -.828E+00 0.133E+01 -.425E+02   0.823E+00 -.130E+01 0.427E+02   0.133E-01 -.368E-01 -.190E+00   0.379E-03 -.160E-03 0.662E-02
   -.584E+01 -.541E+01 0.420E+02   0.566E+01 0.548E+01 -.423E+02   0.163E+00 -.724E-01 0.254E+00   -.142E-03 0.915E-04 -.779E-02
   0.205E+01 -.898E+00 0.475E+02   -.201E+01 0.828E+00 -.475E+02   -.360E-01 0.621E-01 -.494E-01   0.365E-04 0.904E-04 0.130E-02
   -.196E+01 -.254E+01 0.597E+02   0.193E+01 0.254E+01 -.598E+02   0.236E-01 0.329E-02 0.140E+00   -.510E-04 0.331E-03 0.683E-02
   0.824E+01 0.407E+02 -.216E+01   -.922E+01 -.401E+02 0.210E+01   0.941E+00 -.621E+00 0.963E-01   0.949E-03 0.432E-03 -.278E-02
   0.983E+01 0.381E+02 -.785E+01   -.110E+02 -.373E+02 0.778E+01   0.118E+01 -.740E+00 0.726E-01   0.304E-03 0.291E-03 0.996E-04
   0.939E+01 0.408E+02 0.688E+01   -.105E+02 -.401E+02 -.668E+01   0.111E+01 -.714E+00 -.209E+00   -.127E-03 0.290E-03 0.214E-02
   -.743E+01 -.387E+02 -.471E+01   0.816E+01 0.382E+02 0.486E+01   -.748E+00 0.484E+00 -.123E+00   0.109E-02 0.136E-03 -.255E-02
   -.897E+01 -.396E+02 0.638E+01   0.100E+02 0.388E+02 -.623E+01   -.105E+01 0.764E+00 -.133E+00   -.100E-03 0.119E-03 0.420E-03
   -.101E+02 -.397E+02 0.573E+01   0.112E+02 0.390E+02 -.557E+01   -.104E+01 0.688E+00 -.159E+00   -.159E-03 0.177E-03 0.118E-02
   -.386E+02 -.109E+02 0.266E+01   0.386E+02 0.967E+01 -.256E+01   0.131E-01 0.128E+01 -.900E-01   -.513E-03 -.516E-03 -.236E-02
   -.401E+02 -.139E+02 -.853E+01   0.400E+02 0.127E+02 0.841E+01   0.148E+00 0.124E+01 0.112E+00   -.591E-03 -.535E-03 0.595E-03
   -.406E+02 -.116E+02 0.753E+01   0.406E+02 0.103E+02 -.734E+01   0.847E-01 0.134E+01 -.219E+00   -.601E-04 0.472E-04 0.223E-02
   0.358E+02 0.108E+02 -.110E+02   -.359E+02 -.948E+01 0.109E+02   0.140E+00 -.136E+01 0.198E+00   -.511E-03 -.233E-04 -.241E-02
   0.388E+02 0.115E+02 0.612E+01   -.386E+02 -.102E+02 -.595E+01   -.143E+00 -.133E+01 -.172E+00   0.896E-04 0.117E-03 0.684E-03
   0.409E+02 0.133E+02 0.459E+01   -.408E+02 -.121E+02 -.449E+01   -.136E+00 -.118E+01 -.133E+00   -.310E-03 -.320E-03 0.219E-02
   0.313E+02 -.296E+02 0.851E+00   -.301E+02 0.302E+02 -.715E+00   -.118E+01 -.585E+00 -.117E+00   0.416E-03 -.720E-04 -.257E-02
   0.304E+02 -.277E+02 -.989E+01   -.293E+02 0.281E+02 0.984E+01   -.112E+01 -.437E+00 0.458E-01   0.328E-03 0.719E-04 0.357E-03
   0.315E+02 -.292E+02 0.704E+01   -.303E+02 0.298E+02 -.689E+01   -.124E+01 -.605E+00 -.175E+00   -.831E-04 -.457E-04 0.237E-02
   -.292E+02 0.304E+02 -.890E+01   0.281E+02 -.311E+02 0.871E+01   0.111E+01 0.746E+00 0.212E+00   0.158E-03 -.379E-04 -.256E-02
   -.299E+02 0.280E+02 0.629E+01   0.286E+02 -.286E+02 -.613E+01   0.124E+01 0.536E+00 -.171E+00   -.129E-04 0.335E-04 0.774E-03
   -.309E+02 0.293E+02 0.583E+01   0.299E+02 -.297E+02 -.575E+01   0.109E+01 0.436E+00 -.117E+00   0.186E-03 0.237E-03 0.216E-02
   0.280E+02 0.723E+00 0.598E+02   -.323E+02 -.105E+01 -.664E+02   0.432E+01 0.329E+00 0.654E+01   -.500E-04 0.103E-04 -.793E-03
   -.175E+00 0.355E-01 -.693E+02   0.198E+00 -.403E-01 0.772E+02   -.266E-01 0.592E-02 -.788E+01   0.877E-06 0.911E-06 0.348E-03
   -.146E+01 -.240E+00 -.708E+02   0.169E+01 0.266E+00 0.786E+02   -.226E+00 -.284E-01 -.783E+01   -.145E-04 -.109E-04 -.145E-04
   -.168E+02 -.645E+00 -.681E+02   0.191E+02 0.780E+00 0.755E+02   -.234E+01 -.135E+00 -.743E+01   -.829E-04 -.133E-04 -.850E-03
   0.213E+01 -.119E+00 0.679E+02   -.247E+01 0.107E+00 -.757E+02   0.336E+00 0.958E-02 0.785E+01   -.590E-04 -.208E-04 -.164E-03
   -.180E+00 0.977E-01 -.759E+02   0.191E+00 -.117E+00 0.837E+02   -.629E-02 0.203E-01 -.786E+01   -.410E-04 -.985E-05 0.723E-03
 -----------------------------------------------------------------------------------------------
   0.594E+01 0.598E-01 -.515E+02   0.153E-13 0.404E-13 -.142E-13   -.593E+01 -.617E-01 0.515E+02   0.979E-04 -.138E-02 -.658E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93663      0.73230      0.42373        -0.007585      0.010836     -0.022114
      2.97105      0.74904      7.31178         0.020012      0.000189      0.018699
      2.87350      0.69855     14.27626         0.001338      0.002406     -0.002192
      1.83465      7.52881      6.45137         0.002744      0.016551     -0.035028
      1.80380      7.51512     13.35847        -0.004253      0.003980     -0.009859
      1.83492      7.53153     20.26612         0.025981     -0.011761      0.035653
      7.53325      2.10664      0.46496         0.020763     -0.018281      0.006876
      7.41488      2.18765      7.34696        -0.005970     -0.013647      0.010033
      7.52346      2.12253     14.28205         0.007681      0.012812      0.009674
     -2.79682      6.19427      6.38376         0.002292     -0.014630     -0.018929
     -2.64116      6.08622     13.35653         0.001073      0.010632     -0.005236
     -2.66106      6.10877     20.24600        -0.013213     -0.000937      0.009386
      3.94738      5.44572      0.46770         0.008155      0.025757     -0.003471
      3.94447      5.30621      7.35714         0.001645     -0.001879      0.008734
      3.94815      5.44884     14.28414        -0.013785      0.004514     -0.000884
      0.84506      2.79186      6.39110         0.006483      0.002815     -0.031713
      0.83527      2.94316     13.35571        -0.003729     -0.000736     -0.009915
      0.83770      2.92122     20.24258        -0.000847     -0.012846      0.019674
      2.00334      7.60599      3.95017         0.016632     -0.010367      0.012070
      1.99254      7.62751     10.86589         0.006702     -0.001082      0.001967
      2.00184      7.62868     17.77070        -0.025204      0.007075      0.008965
      2.81598      0.67979      2.92317         0.020884     -0.000544     -0.004766
      2.75318      0.63021      9.80723        -0.006040      0.006858     -0.002785
      2.86686      0.70244     16.77877        -0.006699      0.009884      0.011237
     -2.71735      6.12014      3.88157        -0.001954     -0.000642      0.003733
     -2.81896      6.18079     10.86279         0.011681     -0.007091      0.007038
     -2.77617      6.15086     17.74841        -0.002676     -0.014137      0.001609
      7.52556      2.14568      2.97259        -0.019864      0.011538     -0.000652
      7.58556      2.10586      9.83925        -0.017414      0.000908     -0.012456
      7.50285      2.13826     16.78506         0.001151     -0.004354      0.028349
      0.82705      2.85657      3.88844        -0.008299      0.002682     -0.010002
      0.82657      2.73622     10.86212         0.002655      0.006006      0.006474
      0.83596      2.78230     17.74510        -0.003798      0.007023     -0.003444
      3.96164      5.43475      2.97328        -0.006969     -0.024226      0.004492
      3.94983      5.51544      9.84809         0.000809     -0.013588     -0.015144
      3.96379      5.43245     16.78598         0.007421     -0.003265      0.033770
     -0.84842      4.03108      1.68786        -0.005186      0.000167      0.011837
     -0.83262      4.02579      8.58405         0.023224      0.017748     -0.000567
     -0.84628      4.02774     15.52467        -0.014650     -0.009952     -0.003756
      5.63749      4.24086      5.16608        -0.023129     -0.016321      0.005599
      5.61781      4.24701     12.10491        -0.007401     -0.006326      0.001910
      5.63203      4.23684     19.01060         0.001328      0.007928      0.007396
      1.71524      5.51646      1.72626         0.004571     -0.006184      0.002224
      1.71232      5.52158      8.61448        -0.034637      0.019762      0.008053
      1.71557      5.52855     15.54110         0.025620     -0.013560     -0.001522
      3.07791      2.77124      5.13745         0.026396     -0.006377     -0.000446
      3.06653      2.73648     12.09119         0.013882     -0.010795     -0.007462
      3.07553      2.76311     18.98637        -0.022064      0.014470      0.001603
     -0.86411      6.98776      1.68625         0.008749      0.020199      0.006058
     -0.87406      6.98655      8.58561         0.009412     -0.025058     -0.010180
     -0.86087      6.99013     15.52849         0.002029      0.013906     -0.000804
      5.67132      1.28958      5.18047         0.003966      0.023380     -0.000871
      5.64484      1.28589     12.10117        -0.001597      0.014407     -0.003712
      5.63636      1.28116     19.00834         0.006219     -0.019315     -0.017075
      5.03382      1.01913      1.76992         0.000462     -0.003921     -0.004051
      5.01490      1.02232      8.73107        -0.004652      0.000260      0.003593
      5.02505      1.03004     15.54211        -0.004730      0.008259     -0.006098
     -0.24001      7.26864      5.06842        -0.010026     -0.020930      0.011990
     -0.25738      7.25600     11.96449         0.005898      0.000925     -0.000298
     -0.23397      7.23795     18.89254         0.007780     -0.001704     -0.001324
      6.15030      3.81167      1.69556        -0.010724     -0.008254     -0.028762
      6.15843      3.86390      8.71180         0.001928     -0.020169     -0.001740
      6.14875      3.82972     15.52401        -0.000875      0.004108     -0.007159
     -1.36404      4.48122      5.20692        -0.001246     -0.004784      0.002556
     -1.37781      4.42456     11.97748         0.006348      0.004183      0.005125
     -1.36176      4.42561     18.92775        -0.005250     -0.016038      0.010305
      3.17528      3.40673      1.71975        -0.003503      0.000618     -0.012971
      3.13488      3.38996      8.73810         0.014786      0.011084     -0.007023
      3.16433      3.40959     15.53697        -0.008477     -0.000349     -0.005897
      1.60288      4.86447      5.16831        -0.002170     -0.005762      0.005950
      1.63500      4.86476     11.96840        -0.008650      0.001530      0.006179
      1.62997      4.87987     18.90646         0.013232     -0.000179      0.010492
      0.03611      0.00179      1.79535         0.030952     -0.006476     -0.019582
      4.75520      8.26984      8.21819        -0.011781      0.003331      0.014344
      0.00452      0.00062     15.71172        -0.004982     -0.002048     -0.002368
      4.70582      8.26795      5.02265         0.027810      0.006106      0.072454
      0.00114      0.00008     12.48075        -0.001527     -0.001474      0.005668
     -4.75476      8.27135     19.28755        -0.003197      0.009207      0.012050
      1.20966      2.12012      1.66442         0.000912     -0.005160     -0.001479
      1.16757      2.03629      8.61835        -0.004866     -0.001522      0.002368
      1.20489      2.08221     15.51206        -0.000191     -0.001897      0.012158
      3.58281      6.10786      5.21580         0.011444     -0.006658      0.006145
      3.59359      6.23273     12.07616         0.001486     -0.001760      0.006782
      3.60072      6.20748     18.98632        -0.015244      0.010937     -0.004913
      2.40143      8.26362      1.70119         0.001410     -0.004499     -0.014766
      7.18085      0.00990      8.63297        -0.003059      0.001718      0.002989
      2.37572      8.26814     15.52295         0.005158     -0.000335     -0.015335
      2.35406      0.00748      5.13962         0.015098      0.012144     -0.020373
     -2.41887      8.27212     12.06625        -0.004098     -0.000110     -0.014181
     -2.37159      8.26492     18.97075        -0.006032      0.008888      0.009311
      5.99325      6.15676      1.66950         0.005901      0.023687      0.001957
      5.94494      6.24194      8.62652         0.001463      0.008218      0.003585
     -3.56771      6.19044     15.51481         0.001090      0.001878      0.011790
     -1.21494      2.14146      5.20034         0.011374      0.009440      0.006506
     -1.17700      2.04253     12.07231         0.007080      0.001075      0.007421
     -1.18033      2.05749     18.97976        -0.011725     -0.004529     -0.009328
      0.03507      5.57435      6.88422        -0.002402     -0.010191      0.007198
      0.00622      5.51772     13.77601         0.001126     -0.000740      0.010028
      0.01960      5.52086     20.69066        -0.006569      0.020605      0.006162
      4.77360      2.74319      6.91876        -0.008533      0.006672     -0.001249
      4.77125      2.75311     13.80798        -0.000114     -0.002784      0.002374
      4.75934      2.72848     20.71354         0.016161     -0.009746     -0.009403
      4.80525      2.76060      3.45725        -0.007798      0.000350     -0.005288
      4.78881      2.76767     10.40175         0.000130      0.008643     -0.002571
      4.78831      2.76411     17.27777         0.008648     -0.008187     -0.009235
     -0.02053      5.49978      3.40770        -0.017272      0.001665      0.000289
     -0.00875      5.51087     10.29705        -0.001374     -0.007460     -0.005131
     -0.00703      5.50203     17.21392        -0.004165      0.001097      0.002840
      3.67609      0.24696      1.70279        -0.036081     -0.022393      0.037007
      3.66314      0.24689      8.60959        -0.005730      0.011809      0.001419
      3.67134      0.24842     15.53255         0.011596     -0.020837     -0.009613
      1.12217      8.02982      5.16047        -0.016699     -0.014064      0.026840
      1.09796      8.02542     12.07176         0.006030     -0.010978      0.010639
      1.11319      8.02428     18.98181         0.012012      0.005100      0.002918
      7.51060      3.04180      1.70454         0.014620      0.022952      0.007953
      7.50028      3.06961      8.62375        -0.001772      0.012076     -0.013257
      7.50333      3.04962     15.52953         0.013433      0.000926     -0.021280
     -2.73085      5.23999      5.15975         0.029940      0.005534      0.016335
     -2.72268      5.21378     12.07478         0.000412     -0.003162     -0.007945
     -2.71269      5.20734     18.98216         0.000250      0.010201     -0.029112
      3.16631      4.96987      1.72382        -0.019395      0.003155      0.016888
      3.15072      4.94827      8.64428         0.018662     -0.020329      0.000412
      3.16344      4.97289     15.53890        -0.023117      0.011454     -0.026305
      1.62210      3.30011      5.14501        -0.028771      0.011873      0.019805
      1.62404      3.30560     12.06760        -0.009057      0.001634     -0.011941
      1.62988      3.31949     18.96745         0.018400     -0.019875     -0.030344
      4.17087      8.22762      4.20567        -0.013041      0.003279     -0.055562
     -4.77150      8.27170     13.45982        -0.003853      0.001152     -0.027777
      0.05005      0.00258     20.26801         0.002281     -0.002944     -0.032389
      0.32934      0.01844      2.72899        -0.030266     -0.000479      0.034971
      4.71298      8.26863      7.23884        -0.001516     -0.002213     -0.018920
     -4.77072      8.27048     16.68964         0.004682      0.000638      0.011045
 -----------------------------------------------------------------------------------
    total drift:                                0.003607     -0.003268     -0.006949


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63274901 eV

  energy  without entropy=     -934.63274901  energy(sigma->0) =     -934.63274901
 
 d Force = 0.1274863E-02[-0.124E-03, 0.267E-02]  d Energy = 0.1276324E-02-0.146E-05
 d Force =-0.4682977E+00[-0.474E+00,-0.462E+00]  d Ewald  =-0.4682980E+00 0.274E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.15072      0.57711     -0.11681
      0.57711    -44.01209     -0.01697
     -0.11681     -0.01697    -46.01154
  FORCES: max atom, RMS     0.077848    0.022871
  FORCE total and by dimension    0.262762    0.072454
  Stress total and by dimension   79.233894   47.150722
 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=   0.6867
 eigenvalue spectrum of G is  0.6867


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61313.85 KBytes
  max/ min on nodes  :       5743.21       4784.54

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   10.93: real time   10.98


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.84: real time    1.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.93: real time    1.94

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.4876199E-03  (-0.4317194E-02)
 number of electron     864.0000079 magnetization 
 augmentation part      122.8604556 magnetization 

 Broyden mixing:
  rms(total) = 0.11551E-01    rms(broyden)= 0.11540E-01
  rms(prec ) = 0.11631E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.84763960
  -Hartree energ DENC   =    -17284.07293195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55395219
  PAW double counting   =    101740.81578943  -101737.09233291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.63747697
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63323743 eV

  energy without entropy =     -934.63323743  energy(sigma->0) =     -934.63323743


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.74: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1228812E-03  (-0.1571708E-03)
 number of electron     864.0000079 magnetization 
 augmentation part      122.8604896 magnetization 

 Broyden mixing:
  rms(total) = 0.32493E-02    rms(broyden)= 0.32415E-02
  rms(prec ) = 0.34148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1068
  1.1068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.84763960
  -Hartree energ DENC   =    -17284.04278583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55124817
  PAW double counting   =    101740.39779437  -101736.67376962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66561017
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63336031 eV

  energy without entropy =     -934.63336031  energy(sigma->0) =     -934.63336031


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  4717
 total energy-change (2. order) : 0.2452674E-04  (-0.6382999E-05)
 number of electron     864.0000079 magnetization 
 augmentation part      122.8604762 magnetization 

 Broyden mixing:
  rms(total) = 0.16806E-02    rms(broyden)= 0.16790E-02
  rms(prec ) = 0.17866E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4917
  1.0119  1.9715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.84763960
  -Hartree energ DENC   =    -17284.04539697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55101940
  PAW double counting   =    101740.07746907  -101736.35273363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66345643
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63333578 eV

  energy without entropy =     -934.63333578  energy(sigma->0) =     -934.63333578


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) : 0.6618226E-05  (-0.3078154E-05)
 number of electron     864.0000079 magnetization 
 augmentation part      122.8604402 magnetization 

 Broyden mixing:
  rms(total) = 0.41367E-03    rms(broyden)= 0.41270E-03
  rms(prec ) = 0.45821E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3825
  2.1540  0.9967  0.9967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.84763960
  -Hartree energ DENC   =    -17284.05241970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55110513
  PAW double counting   =    101739.77136147  -101736.04583996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65729889
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63332916 eV

  energy without entropy =     -934.63332916  energy(sigma->0) =     -934.63332916


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.60: real time    0.61
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3065
 total energy-change (2. order) : 0.6449991E-06  (-0.2754433E-06)
 number of electron     864.0000079 magnetization 
 augmentation part      122.8604402 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.84763960
  -Hartree energ DENC   =    -17284.05243586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55101315
  PAW double counting   =    101739.70782409  -101735.98204195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65745074
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63332852 eV

  energy without entropy =     -934.63332852  energy(sigma->0) =     -934.63332852


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




 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 -71.4909       2 -71.4787       3 -71.4847       4 -71.5101       5 -71.4781
       6 -71.4695       7 -71.5192       8 -71.5057       9 -71.4821      10 -71.5449
      11 -71.4693      12 -71.4898      13 -71.5117      14 -71.5307      15 -71.4800
      16 -71.5257      17 -71.4673      18 -71.5035      19 -71.5325      20 -71.4982
      21 -71.4819      22 -71.4871      23 -71.4892      24 -71.4498      25 -71.5110
      26 -71.4875      27 -71.4945      28 -71.4983      29 -71.5068      30 -71.4472
      31 -71.4969      32 -71.4822      33 -71.5027      34 -71.4855      35 -71.5128
      36 -71.4489      37 -71.7366      38 -71.7281      39 -71.7026      40 -71.7580
      41 -71.7263      42 -71.7038      43 -71.7284      44 -71.7490      45 -71.7011
      46 -71.7369      47 -71.7248      48 -71.7141      49 -71.6955      50 -71.7498
      51 -71.6965      52 -71.7041      53 -71.7307      54 -71.7020      55 -71.6944
      56 -71.7133      57 -71.6894      58 -71.6920      59 -71.6993      60 -71.6846
      61 -71.7337      62 -71.7054      63 -71.6901      64 -71.7781      65 -71.6937
      66 -71.6875      67 -71.7211      68 -71.7057      69 -71.6899      70 -71.7578
      71 -71.6895      72 -71.6902      73 -71.2570      74 -71.0340      75 -71.2169
      76 -71.3318      77 -71.0644      78 -71.1010      79 -44.6405      80 -44.6158
      81 -44.5998      82 -44.6990      83 -44.5980      84 -44.6100      85 -44.6703
      86 -44.6130      87 -44.6069      88 -44.7490      89 -44.6137      90 -44.5890
      91 -44.6108      92 -44.6290      93 -44.5989      94 -44.6449      95 -44.5977
      96 -44.6185      97 -44.8611      98 -44.9607      99 -44.9126     100 -44.9867
     101 -44.8284     102 -44.8469     103 -44.8444     104 -44.8463     105 -44.8673
     106 -44.8764     107 -44.8501     108 -44.7655     109 -86.5432     110 -86.5567
     111 -86.5263     112 -86.5622     113 -86.5479     114 -86.5322     115 -86.5667
     116 -86.5557     117 -86.5263     118 -86.5916     119 -86.5398     120 -86.5384
     121 -86.5578     122 -86.5680     123 -86.5277     124 -86.5734     125 -86.5383
     126 -86.5467     127 -36.2118     128 -35.7059     129 -35.7198     130 -36.0772
     131 -35.5993     132 -35.9709
 
 
 
 E-fermi :   2.0868     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0918      2.00000
      2     -36.0661      2.00000
      3     -36.0239      2.00000
      4     -35.9953      2.00000
      5     -35.9861      2.00000
      6     -35.9826      2.00000
      7     -35.9721      2.00000
      8     -35.9682      2.00000
      9     -35.9674      2.00000
     10     -35.9561      2.00000
     11     -35.9438      2.00000
     12     -35.8905      2.00000
     13     -35.8648      2.00000
     14     -35.8267      2.00000
     15     -35.7917      2.00000
     16     -35.7747      2.00000
     17     -35.7674      2.00000
     18     -35.7503      2.00000
     19     -35.7413      2.00000
     20     -35.7395      2.00000
     21     -35.7381      2.00000
     22     -35.7359      2.00000
     23     -35.7351      2.00000
     24     -35.7331      2.00000
     25     -35.7313      2.00000
     26     -35.7253      2.00000
     27     -35.7236      2.00000
     28     -35.7214      2.00000
     29     -35.7195      2.00000
     30     -35.7139      2.00000
     31     -18.3245      2.00000
     32     -18.2986      2.00000
     33     -18.2947      2.00000
     34     -18.2898      2.00000
     35     -18.2734      2.00000
     36     -18.2590      2.00000
     37     -18.2535      2.00000
     38     -18.2471      2.00000
     39     -18.2438      2.00000
     40     -18.2224      2.00000
     41     -18.2174      2.00000
     42     -18.1702      2.00000
     43     -18.1661      2.00000
     44     -18.1597      2.00000
     45     -18.1532      2.00000
     46     -18.1461      2.00000
     47     -18.0729      2.00000
     48     -18.0615      2.00000
     49     -17.5657      2.00000
     50     -17.4492      2.00000
     51     -17.4449      2.00000
     52     -17.3139      2.00000
     53     -17.2904      2.00000
     54     -17.2716      2.00000
     55     -17.2584      2.00000
     56     -17.2541      2.00000
     57     -17.2364      2.00000
     58     -17.2322      2.00000
     59     -17.2248      2.00000
     60     -17.2228      2.00000
     61     -17.2134      2.00000
     62     -17.1872      2.00000
     63     -17.1830      2.00000
     64     -17.1814      2.00000
     65     -17.1779      2.00000
     66     -17.1744      2.00000
     67     -17.1609      2.00000
     68     -17.1430      2.00000
     69     -17.1265      2.00000
     70     -17.1143      2.00000
     71     -17.1091      2.00000
     72     -17.1038      2.00000
     73     -17.0969      2.00000
     74     -17.0864      2.00000
     75     -17.0836      2.00000
     76     -17.0789      2.00000
     77     -17.0751      2.00000
     78     -17.0728      2.00000
     79     -17.0721      2.00000
     80     -17.0592      2.00000
     81     -17.0584      2.00000
     82     -17.0455      2.00000
     83     -17.0401      2.00000
     84     -17.0358      2.00000
     85     -17.0340      2.00000
     86     -17.0284      2.00000
     87     -17.0257      2.00000
     88     -17.0035      2.00000
     89     -16.9896      2.00000
     90     -16.9651      2.00000
     91     -16.9630      2.00000
     92     -16.9551      2.00000
     93     -16.9502      2.00000
     94     -16.9413      2.00000
     95     -16.9384      2.00000
     96     -16.9113      2.00000
     97     -16.9057      2.00000
     98     -16.8999      2.00000
     99     -16.8945      2.00000
    100     -16.8934      2.00000
    101     -16.8898      2.00000
    102     -16.8845      2.00000
    103     -16.8801      2.00000
    104     -16.8764      2.00000
    105     -16.8744      2.00000
    106     -16.8714      2.00000
    107     -16.8691      2.00000
    108     -16.8620      2.00000
    109     -16.8564      2.00000
    110     -16.8555      2.00000
    111     -16.8461      2.00000
    112     -16.8415      2.00000
    113     -16.8374      2.00000
    114     -16.8368      2.00000
    115     -16.8308      2.00000
    116     -16.8091      2.00000
    117     -16.8051      2.00000
    118     -16.7938      2.00000
    119     -16.7872      2.00000
    120     -16.7825      2.00000
    121     -16.7802      2.00000
    122     -16.7399      2.00000
    123     -16.7326      2.00000
    124     -16.7064      2.00000
    125     -16.6959      2.00000
    126     -16.6916      2.00000
    127     -16.6903      2.00000
    128     -16.6887      2.00000
    129     -16.6859      2.00000
    130     -16.6826      2.00000
    131     -16.6469      2.00000
    132     -16.6420      2.00000
    133     -16.6384      2.00000
    134     -16.6322      2.00000
    135     -16.6109      2.00000
    136     -16.6103      2.00000
    137     -16.5971      2.00000
    138     -16.5955      2.00000
    139     -15.5867      2.00000
    140     -15.4472      2.00000
    141     -15.4388      2.00000
    142     -15.4353      2.00000
    143     -15.4264      2.00000
    144     -15.3874      2.00000
    145     -15.3844      2.00000
    146     -15.3766      2.00000
    147     -15.3721      2.00000
    148     -15.3637      2.00000
    149     -15.3556      2.00000
    150     -15.3445      2.00000
    151     -15.3198      2.00000
    152     -15.3177      2.00000
    153     -15.3111      2.00000
    154     -15.3088      2.00000
    155     -15.2612      2.00000
    156     -15.2424      2.00000
    157     -15.2375      2.00000
    158     -15.2354      2.00000
    159     -15.2283      2.00000
    160     -15.2267      2.00000
    161     -15.2204      2.00000
    162     -15.2061      2.00000
    163     -15.2044      2.00000
    164     -15.1925      2.00000
    165     -15.1888      2.00000
    166     -15.1858      2.00000
    167     -15.1820      2.00000
    168     -15.1770      2.00000
    169     -15.1700      2.00000
    170     -15.1670      2.00000
    171     -15.1629      2.00000
    172     -15.1525      2.00000
    173     -15.1424      2.00000
    174     -15.1400      2.00000
    175     -15.1223      2.00000
    176     -15.0963      2.00000
    177     -15.0931      2.00000
    178     -15.0913      2.00000
    179     -15.0880      2.00000
    180     -15.0847      2.00000
    181     -15.0802      2.00000
    182     -15.0556      2.00000
    183     -15.0533      2.00000
    184     -15.0454      2.00000
    185     -15.0404      2.00000
    186     -15.0351      2.00000
    187     -15.0324      2.00000
    188     -15.0159      2.00000
    189     -15.0101      2.00000
    190     -14.9546      2.00000
    191     -14.9507      2.00000
    192     -14.9478      2.00000
    193     -14.9331      2.00000
    194     -14.8040      2.00000
    195     -14.7843      2.00000
    196     -14.6588      2.00000
    197     -14.6349      2.00000
    198     -14.5996      2.00000
    199      -5.3287      2.00000
    200      -5.1809      2.00000
    201      -5.1787      2.00000
    202      -5.0034      2.00000
    203      -4.9987      2.00000
    204      -4.9323      2.00000
    205      -4.9276      2.00000
    206      -4.9116      2.00000
    207      -4.9097      2.00000
    208      -4.9029      2.00000
    209      -4.8969      2.00000
    210      -4.8543      2.00000
    211      -4.8440      2.00000
    212      -4.8281      2.00000
    213      -4.8237      2.00000
    214      -4.8227      2.00000
    215      -4.8127      2.00000
    216      -4.8085      2.00000
    217      -3.2803      2.00000
    218      -3.1298      2.00000
    219      -3.0826      2.00000
    220      -3.0742      2.00000
    221      -3.0423      2.00000
    222      -3.0251      2.00000
    223      -3.0190      2.00000
    224      -3.0155      2.00000
    225      -3.0097      2.00000
    226      -2.9923      2.00000
    227      -2.9890      2.00000
    228      -2.9843      2.00000
    229      -2.9831      2.00000
    230      -2.9790      2.00000
    231      -2.9748      2.00000
    232      -2.9363      2.00000
    233      -2.9311      2.00000
    234      -2.9242      2.00000
    235      -2.8703      2.00000
    236      -2.8585      2.00000
    237      -2.8063      2.00000
    238      -2.7827      2.00000
    239      -2.7737      2.00000
    240      -2.7463      2.00000
    241      -2.7442      2.00000
    242      -2.7267      2.00000
    243      -2.6893      2.00000
    244      -2.6526      2.00000
    245      -2.6448      2.00000
    246      -2.6439      2.00000
    247      -2.6398      2.00000
    248      -2.6299      2.00000
    249      -2.6146      2.00000
    250      -2.6018      2.00000
    251      -2.5736      2.00000
    252      -2.5583      2.00000
    253      -2.5519      2.00000
    254      -2.5481      2.00000
    255      -2.5431      2.00000
    256      -2.5420      2.00000
    257      -2.5069      2.00000
    258      -2.4818      2.00000
    259      -2.4719      2.00000
    260      -2.4693      2.00000
    261      -2.4612      2.00000
    262      -2.4584      2.00000
    263      -2.4445      2.00000
    264      -2.4258      2.00000
    265      -2.4242      2.00000
    266      -2.4181      2.00000
    267      -2.4105      2.00000
    268      -2.4100      2.00000
    269      -2.4040      2.00000
    270      -2.3568      2.00000
    271      -2.3339      2.00000
    272      -2.3303      2.00000
    273      -2.3013      2.00000
    274      -2.0341      2.00000
    275      -1.9061      2.00000
    276      -1.7389      2.00000
    277      -1.1095      2.00000
    278      -1.0922      2.00000
    279      -1.0817      2.00000
    280      -1.0587      2.00000
    281      -1.0409      2.00000
    282      -1.0105      2.00000
    283      -0.8893      2.00000
    284      -0.8727      2.00000
    285      -0.8694      2.00000
    286      -0.8588      2.00000
    287      -0.7939      2.00000
    288      -0.7847      2.00000
    289      -0.7475      2.00000
    290      -0.7364      2.00000
    291      -0.7178      2.00000
    292      -0.6923      2.00000
    293      -0.6872      2.00000
    294      -0.6851      2.00000
    295      -0.6731      2.00000
    296      -0.6648      2.00000
    297      -0.6489      2.00000
    298      -0.6137      2.00000
    299      -0.5311      2.00000
    300      -0.5194      2.00000
    301      -0.5166      2.00000
    302      -0.5061      2.00000
    303      -0.5055      2.00000
    304      -0.4974      2.00000
    305      -0.4925      2.00000
    306      -0.4721      2.00000
    307      -0.4639      2.00000
    308      -0.4619      2.00000
    309      -0.4520      2.00000
    310      -0.4454      2.00000
    311      -0.4357      2.00000
    312      -0.4023      2.00000
    313      -0.3984      2.00000
    314      -0.3915      2.00000
    315      -0.3807      2.00000
    316      -0.3596      2.00000
    317      -0.3511      2.00000
    318      -0.3470      2.00000
    319      -0.3358      2.00000
    320      -0.3242      2.00000
    321      -0.3119      2.00000
    322      -0.2994      2.00000
    323      -0.2949      2.00000
    324      -0.2791      2.00000
    325      -0.2702      2.00000
    326      -0.2619      2.00000
    327      -0.2602      2.00000
    328      -0.2474      2.00000
    329      -0.0616      2.00000
    330      -0.0589      2.00000
    331       0.0064      2.00000
    332       0.0167      2.00000
    333       0.0394      2.00000
    334       0.0427      2.00000
    335       0.0459      2.00000
    336       0.0492      2.00000
    337       0.0521      2.00000
    338       0.0995      2.00000
    339       0.1055      2.00000
    340       0.1161      2.00000
    341       0.1232      2.00000
    342       0.1299      2.00000
    343       0.1374      2.00000
    344       0.1732      2.00000
    345       0.1840      2.00000
    346       0.1900      2.00000
    347       0.1922      2.00000
    348       0.1961      2.00000
    349       0.2039      2.00000
    350       0.2061      2.00000
    351       0.2399      2.00000
    352       0.2459      2.00000
    353       0.2559      2.00000
    354       0.2629      2.00000
    355       0.2761      2.00000
    356       0.2806      2.00000
    357       0.2924      2.00000
    358       0.2948      2.00000
    359       0.3753      2.00000
    360       0.3898      2.00000
    361       0.4086      2.00000
    362       0.4161      2.00000
    363       0.4224      2.00000
    364       0.4572      2.00000
    365       0.4728      2.00000
    366       0.6860      2.00000
    367       0.8716      2.00000
    368       0.8950      2.00000
    369       0.9266      2.00000
    370       0.9460      2.00000
    371       0.9517      2.00000
    372       0.9623      2.00000
    373       0.9820      2.00000
    374       0.9942      2.00000
    375       0.9953      2.00000
    376       0.9992      2.00000
    377       1.0269      2.00000
    378       1.0405      2.00000
    379       1.0641      2.00000
    380       1.1272      2.00000
    381       1.1326      2.00000
    382       1.1900      2.00000
    383       1.1956      2.00000
    384       1.2047      2.00000
    385       1.2396      2.00000
    386       1.2413      2.00000
    387       1.2488      2.00000
    388       1.2523      2.00000
    389       1.2563      2.00000
    390       1.2603      2.00000
    391       1.2692      2.00000
    392       1.2706      2.00000
    393       1.2956      2.00000
    394       1.3006      2.00000
    395       1.3083      2.00000
    396       1.3093      2.00000
    397       1.3225      2.00000
    398       1.3398      2.00000
    399       1.3631      2.00000
    400       1.3775      2.00000
    401       1.3837      2.00000
    402       1.3976      2.00000
    403       1.4090      2.00000
    404       1.4267      2.00000
    405       1.4303      2.00000
    406       1.4418      2.00000
    407       1.4587      2.00000
    408       1.4863      2.00000
    409       1.4902      2.00000
    410       1.5338      2.00000
    411       1.5380      2.00000
    412       1.5397      2.00000
    413       1.5703      2.00000
    414       1.5706      2.00000
    415       1.6317      2.00000
    416       1.6349      2.00000
    417       1.6441      2.00000
    418       1.6549      2.00000
    419       1.6589      2.00000
    420       1.6814      2.00000
    421       1.6879      2.00000
    422       1.6898      2.00000
    423       1.6983      2.00000
    424       1.7085      2.00000
    425       1.7164      2.00000
    426       1.7290      2.00000
    427       1.7373      2.00000
    428       1.7429      2.00000
    429       1.7673      2.00000
    430       1.7850      2.00000
    431       1.8023      2.00000
    432       1.8066      2.00000
    433       7.1192      0.00000
    434       7.7076      0.00000
    435       7.8085      0.00000
    436       8.1705      0.00000
    437       8.3858      0.00000
    438       8.4665      0.00000
    439       8.4922      0.00000
    440       8.5183      0.00000
    441       8.5365      0.00000
    442       8.5615      0.00000
    443       8.5652      0.00000
    444       8.5763      0.00000
    445       8.5856      0.00000
    446       8.5960      0.00000
    447       8.6350      0.00000
    448       8.6561      0.00000
    449       8.6708      0.00000
    450       8.6934      0.00000
    451       8.7214      0.00000
    452       8.7263      0.00000
    453       8.7370      0.00000
    454       8.7423      0.00000
    455       8.7895      0.00000
    456       8.8016      0.00000
    457       8.8894      0.00000
    458       8.9247      0.00000
    459       8.9325      0.00000
    460       8.9777      0.00000
    461       9.0166      0.00000
    462       9.0327      0.00000
    463       9.0370      0.00000
    464       9.0507      0.00000
    465       9.0554      0.00000
    466       9.0633      0.00000
    467       9.0751      0.00000
    468       9.0834      0.00000
    469       9.0901      0.00000
    470       9.1262      0.00000
    471       9.1368      0.00000
    472       9.1596      0.00000
    473       9.1902      0.00000
    474       9.2002      0.00000
    475       9.2202      0.00000
    476       9.2352      0.00000
    477       9.2423      0.00000
    478       9.2448      0.00000
    479       9.2579      0.00000
    480       9.2611      0.00000
    481       9.2649      0.00000
    482       9.2792      0.00000
    483       9.2842      0.00000
    484       9.2953      0.00000
    485       9.3274      0.00000
    486       9.3383      0.00000
    487       9.3584      0.00000
    488       9.3716      0.00000
    489       9.3804      0.00000
    490       9.4692      0.00000
    491       9.4926      0.00000
    492       9.5016      0.00000
    493       9.5075      0.00000
    494       9.5227      0.00000
    495       9.5295      0.00000
    496       9.5368      0.00000
    497       9.5404      0.00000
    498       9.5542      0.00000
    499       9.5576      0.00000
    500       9.5695      0.00000
    501       9.5753      0.00000
    502       9.5809      0.00000
    503       9.5932      0.00000
    504       9.5981      0.00000
    505       9.6143      0.00000
    506       9.6167      0.00000
    507       9.6470      0.00000
    508       9.6547      0.00000
    509       9.6674      0.00000
    510       9.6742      0.00000
    511       9.6881      0.00000
    512       9.6920      0.00000
    513       9.7040      0.00000
    514       9.7138      0.00000
    515       9.7306      0.00000
    516       9.7430      0.00000
    517       9.7654      0.00000
    518       9.7794      0.00000
    519       9.8154      0.00000
    520       9.8358      0.00000
    521       9.8888      0.00000
    522       9.9180      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0918      2.00000
      2     -36.0661      2.00000
      3     -36.0239      2.00000
      4     -35.9953      2.00000
      5     -35.9861      2.00000
      6     -35.9826      2.00000
      7     -35.9721      2.00000
      8     -35.9682      2.00000
      9     -35.9674      2.00000
     10     -35.9561      2.00000
     11     -35.9438      2.00000
     12     -35.8905      2.00000
     13     -35.8648      2.00000
     14     -35.8267      2.00000
     15     -35.7917      2.00000
     16     -35.7747      2.00000
     17     -35.7674      2.00000
     18     -35.7503      2.00000
     19     -35.7413      2.00000
     20     -35.7395      2.00000
     21     -35.7381      2.00000
     22     -35.7359      2.00000
     23     -35.7351      2.00000
     24     -35.7331      2.00000
     25     -35.7313      2.00000
     26     -35.7253      2.00000
     27     -35.7236      2.00000
     28     -35.7214      2.00000
     29     -35.7195      2.00000
     30     -35.7139      2.00000
     31     -18.3222      2.00000
     32     -18.3037      2.00000
     33     -18.2939      2.00000
     34     -18.2887      2.00000
     35     -18.2803      2.00000
     36     -18.2761      2.00000
     37     -18.2591      2.00000
     38     -18.2508      2.00000
     39     -18.2364      2.00000
     40     -18.2265      2.00000
     41     -18.2182      2.00000
     42     -18.2042      2.00000
     43     -18.1646      2.00000
     44     -18.1615      2.00000
     45     -18.1253      2.00000
     46     -18.1219      2.00000
     47     -18.1174      2.00000
     48     -18.0244      2.00000
     49     -17.4217      2.00000
     50     -17.3968      2.00000
     51     -17.3678      2.00000
     52     -17.3666      2.00000
     53     -17.3494      2.00000
     54     -17.3418      2.00000
     55     -17.2840      2.00000
     56     -17.2546      2.00000
     57     -17.2444      2.00000
     58     -17.2277      2.00000
     59     -17.2247      2.00000
     60     -17.2237      2.00000
     61     -17.2102      2.00000
     62     -17.2022      2.00000
     63     -17.1930      2.00000
     64     -17.1806      2.00000
     65     -17.1711      2.00000
     66     -17.1614      2.00000
     67     -17.1552      2.00000
     68     -17.1496      2.00000
     69     -17.1422      2.00000
     70     -17.1319      2.00000
     71     -17.1243      2.00000
     72     -17.1207      2.00000
     73     -17.1118      2.00000
     74     -17.1082      2.00000
     75     -17.1023      2.00000
     76     -17.0886      2.00000
     77     -17.0773      2.00000
     78     -17.0587      2.00000
     79     -17.0581      2.00000
     80     -17.0531      2.00000
     81     -17.0452      2.00000
     82     -17.0422      2.00000
     83     -17.0374      2.00000
     84     -17.0346      2.00000
     85     -17.0177      2.00000
     86     -17.0163      2.00000
     87     -17.0021      2.00000
     88     -16.9934      2.00000
     89     -16.9890      2.00000
     90     -16.9744      2.00000
     91     -16.9641      2.00000
     92     -16.9515      2.00000
     93     -16.9403      2.00000
     94     -16.9366      2.00000
     95     -16.9239      2.00000
     96     -16.9214      2.00000
     97     -16.9144      2.00000
     98     -16.9102      2.00000
     99     -16.9011      2.00000
    100     -16.8971      2.00000
    101     -16.8904      2.00000
    102     -16.8868      2.00000
    103     -16.8858      2.00000
    104     -16.8854      2.00000
    105     -16.8705      2.00000
    106     -16.8668      2.00000
    107     -16.8639      2.00000
    108     -16.8612      2.00000
    109     -16.8572      2.00000
    110     -16.8513      2.00000
    111     -16.8452      2.00000
    112     -16.8424      2.00000
    113     -16.8345      2.00000
    114     -16.8282      2.00000
    115     -16.8251      2.00000
    116     -16.8045      2.00000
    117     -16.7980      2.00000
    118     -16.7947      2.00000
    119     -16.7891      2.00000
    120     -16.7850      2.00000
    121     -16.7821      2.00000
    122     -16.7631      2.00000
    123     -16.7401      2.00000
    124     -16.7308      2.00000
    125     -16.7156      2.00000
    126     -16.7116      2.00000
    127     -16.6895      2.00000
    128     -16.6781      2.00000
    129     -16.6624      2.00000
    130     -16.6592      2.00000
    131     -16.6452      2.00000
    132     -16.6345      2.00000
    133     -16.6265      2.00000
    134     -16.6254      2.00000
    135     -16.6195      2.00000
    136     -16.6191      2.00000
    137     -16.6013      2.00000
    138     -16.5988      2.00000
    139     -15.5178      2.00000
    140     -15.4820      2.00000
    141     -15.4311      2.00000
    142     -15.4250      2.00000
    143     -15.4199      2.00000
    144     -15.4176      2.00000
    145     -15.3847      2.00000
    146     -15.3836      2.00000
    147     -15.3726      2.00000
    148     -15.3543      2.00000
    149     -15.3500      2.00000
    150     -15.3429      2.00000
    151     -15.3410      2.00000
    152     -15.3262      2.00000
    153     -15.3167      2.00000
    154     -15.3104      2.00000
    155     -15.3059      2.00000
    156     -15.3018      2.00000
    157     -15.2618      2.00000
    158     -15.2578      2.00000
    159     -15.2521      2.00000
    160     -15.2510      2.00000
    161     -15.2182      2.00000
    162     -15.2163      2.00000
    163     -15.2091      2.00000
    164     -15.2070      2.00000
    165     -15.2018      2.00000
    166     -15.1949      2.00000
    167     -15.1800      2.00000
    168     -15.1768      2.00000
    169     -15.1661      2.00000
    170     -15.1602      2.00000
    171     -15.1346      2.00000
    172     -15.1276      2.00000
    173     -15.1154      2.00000
    174     -15.1095      2.00000
    175     -15.1051      2.00000
    176     -15.0897      2.00000
    177     -15.0856      2.00000
    178     -15.0779      2.00000
    179     -15.0748      2.00000
    180     -15.0691      2.00000
    181     -15.0661      2.00000
    182     -15.0603      2.00000
    183     -15.0573      2.00000
    184     -15.0488      2.00000
    185     -15.0461      2.00000
    186     -15.0393      2.00000
    187     -15.0368      2.00000
    188     -15.0032      2.00000
    189     -14.9968      2.00000
    190     -14.9715      2.00000
    191     -14.9524      2.00000
    192     -14.9431      2.00000
    193     -14.9037      2.00000
    194     -14.7872      2.00000
    195     -14.7719      2.00000
    196     -14.6576      2.00000
    197     -14.6331      2.00000
    198     -14.5972      2.00000
    199      -5.1929      2.00000
    200      -5.1267      2.00000
    201      -5.0828      2.00000
    202      -5.0770      2.00000
    203      -5.0090      2.00000
    204      -5.0051      2.00000
    205      -4.9957      2.00000
    206      -4.9359      2.00000
    207      -4.9279      2.00000
    208      -4.9220      2.00000
    209      -4.9192      2.00000
    210      -4.9032      2.00000
    211      -4.8459      2.00000
    212      -4.8426      2.00000
    213      -4.8204      2.00000
    214      -4.7916      2.00000
    215      -4.7871      2.00000
    216      -4.7374      2.00000
    217      -3.3118      2.00000
    218      -3.2609      2.00000
    219      -3.2499      2.00000
    220      -3.2215      2.00000
    221      -3.2105      2.00000
    222      -3.1919      2.00000
    223      -3.1884      2.00000
    224      -3.0155      2.00000
    225      -2.9992      2.00000
    226      -2.9791      2.00000
    227      -2.9714      2.00000
    228      -2.9618      2.00000
    229      -2.9528      2.00000
    230      -2.9344      2.00000
    231      -2.8931      2.00000
    232      -2.8858      2.00000
    233      -2.8768      2.00000
    234      -2.8652      2.00000
    235      -2.8636      2.00000
    236      -2.8515      2.00000
    237      -2.8435      2.00000
    238      -2.8209      2.00000
    239      -2.8101      2.00000
    240      -2.8020      2.00000
    241      -2.7889      2.00000
    242      -2.7883      2.00000
    243      -2.7387      2.00000
    244      -2.7237      2.00000
    245      -2.6680      2.00000
    246      -2.6482      2.00000
    247      -2.6416      2.00000
    248      -2.6191      2.00000
    249      -2.6155      2.00000
    250      -2.6126      2.00000
    251      -2.5885      2.00000
    252      -2.5767      2.00000
    253      -2.5595      2.00000
    254      -2.5368      2.00000
    255      -2.4871      2.00000
    256      -2.4714      2.00000
    257      -2.4578      2.00000
    258      -2.4497      2.00000
    259      -2.4429      2.00000
    260      -2.4333      2.00000
    261      -2.4288      2.00000
    262      -2.4175      2.00000
    263      -2.4155      2.00000
    264      -2.3802      2.00000
    265      -2.3711      2.00000
    266      -2.3527      2.00000
    267      -2.3401      2.00000
    268      -2.3342      2.00000
    269      -2.3281      2.00000
    270      -2.3168      2.00000
    271      -2.2824      2.00000
    272      -2.2582      2.00000
    273      -2.2182      2.00000
    274      -2.0341      2.00000
    275      -1.9003      2.00000
    276      -1.7167      2.00000
    277      -1.0571      2.00000
    278      -0.9885      2.00000
    279      -0.9836      2.00000
    280      -0.9826      2.00000
    281      -0.9775      2.00000
    282      -0.9672      2.00000
    283      -0.9480      2.00000
    284      -0.8419      2.00000
    285      -0.8412      2.00000
    286      -0.8250      2.00000
    287      -0.8009      2.00000
    288      -0.7936      2.00000
    289      -0.7887      2.00000
    290      -0.7763      2.00000
    291      -0.7549      2.00000
    292      -0.6700      2.00000
    293      -0.6670      2.00000
    294      -0.6185      2.00000
    295      -0.6135      2.00000
    296      -0.5858      2.00000
    297      -0.5742      2.00000
    298      -0.5711      2.00000
    299      -0.5565      2.00000
    300      -0.5529      2.00000
    301      -0.5520      2.00000
    302      -0.5491      2.00000
    303      -0.5342      2.00000
    304      -0.4950      2.00000
    305      -0.4914      2.00000
    306      -0.4824      2.00000
    307      -0.4738      2.00000
    308      -0.4703      2.00000
    309      -0.4572      2.00000
    310      -0.4508      2.00000
    311      -0.4452      2.00000
    312      -0.4385      2.00000
    313      -0.4047      2.00000
    314      -0.3946      2.00000
    315      -0.3918      2.00000
    316      -0.3544      2.00000
    317      -0.3478      2.00000
    318      -0.3272      2.00000
    319      -0.3229      2.00000
    320      -0.3153      2.00000
    321      -0.3078      2.00000
    322      -0.2978      2.00000
    323      -0.2744      2.00000
    324      -0.2534      2.00000
    325      -0.2493      2.00000
    326      -0.2459      2.00000
    327      -0.2151      2.00000
    328      -0.1940      2.00000
    329      -0.1910      2.00000
    330      -0.1470      2.00000
    331      -0.1071      2.00000
    332      -0.0895      2.00000
    333      -0.0525      2.00000
    334      -0.0509      2.00000
    335      -0.0400      2.00000
    336      -0.0336      2.00000
    337       0.0323      2.00000
    338       0.0477      2.00000
    339       0.0695      2.00000
    340       0.0930      2.00000
    341       0.1027      2.00000
    342       0.1072      2.00000
    343       0.1409      2.00000
    344       0.1451      2.00000
    345       0.1599      2.00000
    346       0.1725      2.00000
    347       0.1738      2.00000
    348       0.1878      2.00000
    349       0.2128      2.00000
    350       0.2164      2.00000
    351       0.2282      2.00000
    352       0.2349      2.00000
    353       0.2780      2.00000
    354       0.3079      2.00000
    355       0.3228      2.00000
    356       0.3309      2.00000
    357       0.3343      2.00000
    358       0.4240      2.00000
    359       0.4322      2.00000
    360       0.4464      2.00000
    361       0.4815      2.00000
    362       0.4867      2.00000
    363       0.5014      2.00000
    364       0.5091      2.00000
    365       0.5196      2.00000
    366       0.5703      2.00000
    367       0.8381      2.00000
    368       0.8874      2.00000
    369       0.9103      2.00000
    370       0.9323      2.00000
    371       0.9457      2.00000
    372       0.9708      2.00000
    373       1.0080      2.00000
    374       1.0354      2.00000
    375       1.0516      2.00000
    376       1.0842      2.00000
    377       1.0955      2.00000
    378       1.0988      2.00000
    379       1.1241      2.00000
    380       1.1398      2.00000
    381       1.1599      2.00000
    382       1.1733      2.00000
    383       1.1820      2.00000
    384       1.1990      2.00000
    385       1.2080      2.00000
    386       1.2139      2.00000
    387       1.2268      2.00000
    388       1.2329      2.00000
    389       1.2468      2.00000
    390       1.2617      2.00000
    391       1.2686      2.00000
    392       1.2798      2.00000
    393       1.2894      2.00000
    394       1.3054      2.00000
    395       1.3168      2.00000
    396       1.3224      2.00000
    397       1.3434      2.00000
    398       1.3471      2.00000
    399       1.3555      2.00000
    400       1.3684      2.00000
    401       1.3786      2.00000
    402       1.3843      2.00000
    403       1.4085      2.00000
    404       1.4162      2.00000
    405       1.4349      2.00000
    406       1.4426      2.00000
    407       1.4667      2.00000
    408       1.4763      2.00000
    409       1.4822      2.00000
    410       1.4930      2.00000
    411       1.5040      2.00000
    412       1.5167      2.00000
    413       1.5394      2.00000
    414       1.5450      2.00000
    415       1.5560      2.00000
    416       1.5647      2.00000
    417       1.5765      2.00000
    418       1.5819      2.00000
    419       1.5871      2.00000
    420       1.5992      2.00000
    421       1.6144      2.00000
    422       1.6332      2.00000
    423       1.6375      2.00000
    424       1.6715      2.00000
    425       1.6751      2.00000
    426       1.7361      2.00000
    427       1.7645      2.00000
    428       1.7744      2.00000
    429       1.7900      2.00000
    430       1.7972      2.00000
    431       1.8052      2.00000
    432       1.8229      2.00000
    433       7.6768      0.00000
    434       8.1031      0.00000
    435       8.1093      0.00000
    436       8.1510      0.00000
    437       8.2595      0.00000
    438       8.4168      0.00000
    439       8.4337      0.00000
    440       8.4530      0.00000
    441       8.4654      0.00000
    442       8.4904      0.00000
    443       8.5110      0.00000
    444       8.5601      0.00000
    445       8.5698      0.00000
    446       8.6101      0.00000
    447       8.6307      0.00000
    448       8.6551      0.00000
    449       8.6949      0.00000
    450       8.7497      0.00000
    451       8.7739      0.00000
    452       8.7846      0.00000
    453       8.8133      0.00000
    454       8.8472      0.00000
    455       8.8667      0.00000
    456       8.8742      0.00000
    457       8.8824      0.00000
    458       8.9011      0.00000
    459       8.9117      0.00000
    460       8.9433      0.00000
    461       8.9480      0.00000
    462       8.9801      0.00000
    463       8.9916      0.00000
    464       8.9954      0.00000
    465       9.0065      0.00000
    466       9.0519      0.00000
    467       9.0745      0.00000
    468       9.0923      0.00000
    469       9.1278      0.00000
    470       9.1356      0.00000
    471       9.1393      0.00000
    472       9.1552      0.00000
    473       9.1677      0.00000
    474       9.1949      0.00000
    475       9.2187      0.00000
    476       9.2254      0.00000
    477       9.2424      0.00000
    478       9.2558      0.00000
    479       9.2682      0.00000
    480       9.2763      0.00000
    481       9.3088      0.00000
    482       9.3173      0.00000
    483       9.3311      0.00000
    484       9.3442      0.00000
    485       9.3488      0.00000
    486       9.3554      0.00000
    487       9.3666      0.00000
    488       9.3771      0.00000
    489       9.3837      0.00000
    490       9.3940      0.00000
    491       9.4072      0.00000
    492       9.4129      0.00000
    493       9.4152      0.00000
    494       9.4307      0.00000
    495       9.4427      0.00000
    496       9.4477      0.00000
    497       9.4610      0.00000
    498       9.4675      0.00000
    499       9.4762      0.00000
    500       9.4857      0.00000
    501       9.4994      0.00000
    502       9.5149      0.00000
    503       9.5216      0.00000
    504       9.5358      0.00000
    505       9.5614      0.00000
    506       9.5908      0.00000
    507       9.5971      0.00000
    508       9.6013      0.00000
    509       9.6469      0.00000
    510       9.6515      0.00000
    511       9.6725      0.00000
    512       9.6872      0.00000
    513       9.7155      0.00000
    514       9.7369      0.00000
    515       9.7500      0.00000
    516       9.7610      0.00000
    517       9.8102      0.00000
    518       9.8317      0.00000
    519       9.8455      0.00000
    520       9.8693      0.00000
    521       9.9228      0.00000
    522       9.9605      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0918      2.00000
      2     -36.0661      2.00000
      3     -36.0239      2.00000
      4     -35.9953      2.00000
      5     -35.9861      2.00000
      6     -35.9826      2.00000
      7     -35.9721      2.00000
      8     -35.9682      2.00000
      9     -35.9674      2.00000
     10     -35.9561      2.00000
     11     -35.9438      2.00000
     12     -35.8905      2.00000
     13     -35.8648      2.00000
     14     -35.8267      2.00000
     15     -35.7917      2.00000
     16     -35.7747      2.00000
     17     -35.7674      2.00000
     18     -35.7503      2.00000
     19     -35.7413      2.00000
     20     -35.7395      2.00000
     21     -35.7381      2.00000
     22     -35.7359      2.00000
     23     -35.7351      2.00000
     24     -35.7331      2.00000
     25     -35.7313      2.00000
     26     -35.7253      2.00000
     27     -35.7236      2.00000
     28     -35.7214      2.00000
     29     -35.7195      2.00000
     30     -35.7139      2.00000
     31     -18.3255      2.00000
     32     -18.3095      2.00000
     33     -18.3000      2.00000
     34     -18.2908      2.00000
     35     -18.2835      2.00000
     36     -18.2763      2.00000
     37     -18.2618      2.00000
     38     -18.2448      2.00000
     39     -18.2259      2.00000
     40     -18.2178      2.00000
     41     -18.2050      2.00000
     42     -18.1997      2.00000
     43     -18.1641      2.00000
     44     -18.1555      2.00000
     45     -18.1351      2.00000
     46     -18.1317      2.00000
     47     -18.1147      2.00000
     48     -18.0337      2.00000
     49     -17.4161      2.00000
     50     -17.4031      2.00000
     51     -17.3708      2.00000
     52     -17.3642      2.00000
     53     -17.3494      2.00000
     54     -17.3472      2.00000
     55     -17.2787      2.00000
     56     -17.2546      2.00000
     57     -17.2460      2.00000
     58     -17.2283      2.00000
     59     -17.2237      2.00000
     60     -17.2189      2.00000
     61     -17.2114      2.00000
     62     -17.2003      2.00000
     63     -17.1949      2.00000
     64     -17.1805      2.00000
     65     -17.1733      2.00000
     66     -17.1627      2.00000
     67     -17.1538      2.00000
     68     -17.1470      2.00000
     69     -17.1388      2.00000
     70     -17.1316      2.00000
     71     -17.1275      2.00000
     72     -17.1196      2.00000
     73     -17.1140      2.00000
     74     -17.1133      2.00000
     75     -17.1045      2.00000
     76     -17.0818      2.00000
     77     -17.0770      2.00000
     78     -17.0613      2.00000
     79     -17.0579      2.00000
     80     -17.0511      2.00000
     81     -17.0460      2.00000
     82     -17.0428      2.00000
     83     -17.0403      2.00000
     84     -17.0344      2.00000
     85     -17.0164      2.00000
     86     -17.0097      2.00000
     87     -17.0042      2.00000
     88     -16.9936      2.00000
     89     -16.9873      2.00000
     90     -16.9753      2.00000
     91     -16.9640      2.00000
     92     -16.9560      2.00000
     93     -16.9475      2.00000
     94     -16.9349      2.00000
     95     -16.9242      2.00000
     96     -16.9201      2.00000
     97     -16.9192      2.00000
     98     -16.9044      2.00000
     99     -16.9002      2.00000
    100     -16.8974      2.00000
    101     -16.8919      2.00000
    102     -16.8872      2.00000
    103     -16.8861      2.00000
    104     -16.8780      2.00000
    105     -16.8709      2.00000
    106     -16.8672      2.00000
    107     -16.8630      2.00000
    108     -16.8588      2.00000
    109     -16.8543      2.00000
    110     -16.8529      2.00000
    111     -16.8490      2.00000
    112     -16.8406      2.00000
    113     -16.8361      2.00000
    114     -16.8316      2.00000
    115     -16.8173      2.00000
    116     -16.8051      2.00000
    117     -16.8018      2.00000
    118     -16.7991      2.00000
    119     -16.7932      2.00000
    120     -16.7865      2.00000
    121     -16.7812      2.00000
    122     -16.7648      2.00000
    123     -16.7319      2.00000
    124     -16.7257      2.00000
    125     -16.7163      2.00000
    126     -16.7128      2.00000
    127     -16.6895      2.00000
    128     -16.6793      2.00000
    129     -16.6638      2.00000
    130     -16.6573      2.00000
    131     -16.6439      2.00000
    132     -16.6365      2.00000
    133     -16.6269      2.00000
    134     -16.6251      2.00000
    135     -16.6203      2.00000
    136     -16.6172      2.00000
    137     -16.6019      2.00000
    138     -16.5985      2.00000
    139     -15.5221      2.00000
    140     -15.4881      2.00000
    141     -15.4307      2.00000
    142     -15.4265      2.00000
    143     -15.4211      2.00000
    144     -15.4196      2.00000
    145     -15.3911      2.00000
    146     -15.3802      2.00000
    147     -15.3667      2.00000
    148     -15.3506      2.00000
    149     -15.3458      2.00000
    150     -15.3355      2.00000
    151     -15.3330      2.00000
    152     -15.3289      2.00000
    153     -15.3175      2.00000
    154     -15.3101      2.00000
    155     -15.3067      2.00000
    156     -15.2963      2.00000
    157     -15.2709      2.00000
    158     -15.2609      2.00000
    159     -15.2507      2.00000
    160     -15.2440      2.00000
    161     -15.2223      2.00000
    162     -15.2145      2.00000
    163     -15.2089      2.00000
    164     -15.2072      2.00000
    165     -15.2015      2.00000
    166     -15.1957      2.00000
    167     -15.1722      2.00000
    168     -15.1675      2.00000
    169     -15.1654      2.00000
    170     -15.1551      2.00000
    171     -15.1394      2.00000
    172     -15.1341      2.00000
    173     -15.1197      2.00000
    174     -15.1098      2.00000
    175     -15.1038      2.00000
    176     -15.0928      2.00000
    177     -15.0833      2.00000
    178     -15.0806      2.00000
    179     -15.0775      2.00000
    180     -15.0698      2.00000
    181     -15.0658      2.00000
    182     -15.0591      2.00000
    183     -15.0520      2.00000
    184     -15.0489      2.00000
    185     -15.0472      2.00000
    186     -15.0409      2.00000
    187     -15.0320      2.00000
    188     -15.0024      2.00000
    189     -14.9967      2.00000
    190     -14.9737      2.00000
    191     -14.9551      2.00000
    192     -14.9503      2.00000
    193     -14.9049      2.00000
    194     -14.7875      2.00000
    195     -14.7754      2.00000
    196     -14.6578      2.00000
    197     -14.6330      2.00000
    198     -14.5975      2.00000
    199      -5.1999      2.00000
    200      -5.1224      2.00000
    201      -5.0863      2.00000
    202      -5.0815      2.00000
    203      -5.0038      2.00000
    204      -4.9965      2.00000
    205      -4.9952      2.00000
    206      -4.9379      2.00000
    207      -4.9252      2.00000
    208      -4.9215      2.00000
    209      -4.9149      2.00000
    210      -4.9030      2.00000
    211      -4.8525      2.00000
    212      -4.8440      2.00000
    213      -4.8231      2.00000
    214      -4.7898      2.00000
    215      -4.7864      2.00000
    216      -4.7364      2.00000
    217      -3.3010      2.00000
    218      -3.2669      2.00000
    219      -3.2408      2.00000
    220      -3.2117      2.00000
    221      -3.2092      2.00000
    222      -3.1918      2.00000
    223      -3.1860      2.00000
    224      -3.0243      2.00000
    225      -3.0049      2.00000
    226      -2.9871      2.00000
    227      -2.9706      2.00000
    228      -2.9670      2.00000
    229      -2.9518      2.00000
    230      -2.9387      2.00000
    231      -2.8900      2.00000
    232      -2.8819      2.00000
    233      -2.8736      2.00000
    234      -2.8665      2.00000
    235      -2.8625      2.00000
    236      -2.8567      2.00000
    237      -2.8392      2.00000
    238      -2.8256      2.00000
    239      -2.8060      2.00000
    240      -2.8039      2.00000
    241      -2.7980      2.00000
    242      -2.7876      2.00000
    243      -2.7254      2.00000
    244      -2.6914      2.00000
    245      -2.6623      2.00000
    246      -2.6419      2.00000
    247      -2.6362      2.00000
    248      -2.6234      2.00000
    249      -2.6129      2.00000
    250      -2.6090      2.00000
    251      -2.5931      2.00000
    252      -2.5862      2.00000
    253      -2.5461      2.00000
    254      -2.5341      2.00000
    255      -2.4955      2.00000
    256      -2.4843      2.00000
    257      -2.4632      2.00000
    258      -2.4539      2.00000
    259      -2.4440      2.00000
    260      -2.4344      2.00000
    261      -2.4296      2.00000
    262      -2.4229      2.00000
    263      -2.4062      2.00000
    264      -2.3817      2.00000
    265      -2.3704      2.00000
    266      -2.3506      2.00000
    267      -2.3459      2.00000
    268      -2.3404      2.00000
    269      -2.3235      2.00000
    270      -2.3214      2.00000
    271      -2.2896      2.00000
    272      -2.2805      2.00000
    273      -2.2198      2.00000
    274      -2.0284      2.00000
    275      -1.8997      2.00000
    276      -1.7258      2.00000
    277      -1.0639      2.00000
    278      -1.0061      2.00000
    279      -0.9953      2.00000
    280      -0.9878      2.00000
    281      -0.9730      2.00000
    282      -0.9725      2.00000
    283      -0.9526      2.00000
    284      -0.8497      2.00000
    285      -0.8357      2.00000
    286      -0.8133      2.00000
    287      -0.8014      2.00000
    288      -0.7895      2.00000
    289      -0.7816      2.00000
    290      -0.7776      2.00000
    291      -0.7582      2.00000
    292      -0.6784      2.00000
    293      -0.6707      2.00000
    294      -0.6190      2.00000
    295      -0.6123      2.00000
    296      -0.5986      2.00000
    297      -0.5802      2.00000
    298      -0.5670      2.00000
    299      -0.5650      2.00000
    300      -0.5565      2.00000
    301      -0.5486      2.00000
    302      -0.5396      2.00000
    303      -0.5296      2.00000
    304      -0.4954      2.00000
    305      -0.4933      2.00000
    306      -0.4802      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4553      2.00000
    310      -0.4512      2.00000
    311      -0.4361      2.00000
    312      -0.4236      2.00000
    313      -0.4069      2.00000
    314      -0.3981      2.00000
    315      -0.3929      2.00000
    316      -0.3514      2.00000
    317      -0.3457      2.00000
    318      -0.3313      2.00000
    319      -0.3218      2.00000
    320      -0.3134      2.00000
    321      -0.3088      2.00000
    322      -0.2946      2.00000
    323      -0.2719      2.00000
    324      -0.2511      2.00000
    325      -0.2502      2.00000
    326      -0.2460      2.00000
    327      -0.2171      2.00000
    328      -0.1918      2.00000
    329      -0.1901      2.00000
    330      -0.1511      2.00000
    331      -0.1036      2.00000
    332      -0.0881      2.00000
    333      -0.0506      2.00000
    334      -0.0476      2.00000
    335      -0.0424      2.00000
    336      -0.0295      2.00000
    337       0.0367      2.00000
    338       0.0415      2.00000
    339       0.0758      2.00000
    340       0.0912      2.00000
    341       0.1017      2.00000
    342       0.1118      2.00000
    343       0.1480      2.00000
    344       0.1552      2.00000
    345       0.1648      2.00000
    346       0.1741      2.00000
    347       0.1773      2.00000
    348       0.1838      2.00000
    349       0.2126      2.00000
    350       0.2163      2.00000
    351       0.2258      2.00000
    352       0.2350      2.00000
    353       0.2729      2.00000
    354       0.3122      2.00000
    355       0.3158      2.00000
    356       0.3361      2.00000
    357       0.3398      2.00000
    358       0.4184      2.00000
    359       0.4299      2.00000
    360       0.4641      2.00000
    361       0.4838      2.00000
    362       0.4943      2.00000
    363       0.5027      2.00000
    364       0.5098      2.00000
    365       0.5175      2.00000
    366       0.5640      2.00000
    367       0.8750      2.00000
    368       0.9033      2.00000
    369       0.9131      2.00000
    370       0.9190      2.00000
    371       0.9285      2.00000
    372       0.9583      2.00000
    373       0.9997      2.00000
    374       1.0391      2.00000
    375       1.0525      2.00000
    376       1.0889      2.00000
    377       1.1004      2.00000
    378       1.1095      2.00000
    379       1.1273      2.00000
    380       1.1403      2.00000
    381       1.1477      2.00000
    382       1.1642      2.00000
    383       1.1825      2.00000
    384       1.1956      2.00000
    385       1.2007      2.00000
    386       1.2154      2.00000
    387       1.2242      2.00000
    388       1.2321      2.00000
    389       1.2510      2.00000
    390       1.2553      2.00000
    391       1.2644      2.00000
    392       1.2714      2.00000
    393       1.2885      2.00000
    394       1.2923      2.00000
    395       1.3041      2.00000
    396       1.3209      2.00000
    397       1.3356      2.00000
    398       1.3415      2.00000
    399       1.3561      2.00000
    400       1.3636      2.00000
    401       1.3733      2.00000
    402       1.3879      2.00000
    403       1.4056      2.00000
    404       1.4098      2.00000
    405       1.4393      2.00000
    406       1.4465      2.00000
    407       1.4611      2.00000
    408       1.4684      2.00000
    409       1.4835      2.00000
    410       1.4994      2.00000
    411       1.5058      2.00000
    412       1.5156      2.00000
    413       1.5443      2.00000
    414       1.5493      2.00000
    415       1.5622      2.00000
    416       1.5775      2.00000
    417       1.5804      2.00000
    418       1.5834      2.00000
    419       1.5933      2.00000
    420       1.6042      2.00000
    421       1.6116      2.00000
    422       1.6312      2.00000
    423       1.6403      2.00000
    424       1.6664      2.00000
    425       1.6733      2.00000
    426       1.7394      2.00000
    427       1.7669      2.00000
    428       1.7751      2.00000
    429       1.7880      2.00000
    430       1.7985      2.00000
    431       1.8080      2.00000
    432       1.8219      2.00000
    433       7.6668      0.00000
    434       8.0833      0.00000
    435       8.1051      0.00000
    436       8.1616      0.00000
    437       8.2626      0.00000
    438       8.4057      0.00000
    439       8.4343      0.00000
    440       8.4529      0.00000
    441       8.4650      0.00000
    442       8.4831      0.00000
    443       8.5128      0.00000
    444       8.5623      0.00000
    445       8.5672      0.00000
    446       8.6182      0.00000
    447       8.6352      0.00000
    448       8.6512      0.00000
    449       8.6953      0.00000
    450       8.7464      0.00000
    451       8.7760      0.00000
    452       8.7839      0.00000
    453       8.8122      0.00000
    454       8.8342      0.00000
    455       8.8607      0.00000
    456       8.8704      0.00000
    457       8.8817      0.00000
    458       8.9129      0.00000
    459       8.9306      0.00000
    460       8.9377      0.00000
    461       8.9706      0.00000
    462       8.9815      0.00000
    463       8.9881      0.00000
    464       9.0101      0.00000
    465       9.0204      0.00000
    466       9.0557      0.00000
    467       9.0817      0.00000
    468       9.0942      0.00000
    469       9.1234      0.00000
    470       9.1315      0.00000
    471       9.1427      0.00000
    472       9.1630      0.00000
    473       9.1710      0.00000
    474       9.1796      0.00000
    475       9.2065      0.00000
    476       9.2342      0.00000
    477       9.2390      0.00000
    478       9.2520      0.00000
    479       9.2616      0.00000
    480       9.2749      0.00000
    481       9.2980      0.00000
    482       9.3076      0.00000
    483       9.3180      0.00000
    484       9.3336      0.00000
    485       9.3404      0.00000
    486       9.3577      0.00000
    487       9.3604      0.00000
    488       9.3824      0.00000
    489       9.3883      0.00000
    490       9.3953      0.00000
    491       9.4032      0.00000
    492       9.4079      0.00000
    493       9.4280      0.00000
    494       9.4299      0.00000
    495       9.4425      0.00000
    496       9.4528      0.00000
    497       9.4581      0.00000
    498       9.4690      0.00000
    499       9.4811      0.00000
    500       9.4891      0.00000
    501       9.5054      0.00000
    502       9.5181      0.00000
    503       9.5302      0.00000
    504       9.5420      0.00000
    505       9.5573      0.00000
    506       9.5728      0.00000
    507       9.6004      0.00000
    508       9.6220      0.00000
    509       9.6438      0.00000
    510       9.6656      0.00000
    511       9.6807      0.00000
    512       9.6896      0.00000
    513       9.7258      0.00000
    514       9.7325      0.00000
    515       9.7550      0.00000
    516       9.7778      0.00000
    517       9.7979      0.00000
    518       9.8228      0.00000
    519       9.8435      0.00000
    520       9.8547      0.00000
    521       9.9040      0.00000
    522       9.9779      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0918      2.00000
      2     -36.0661      2.00000
      3     -36.0239      2.00000
      4     -35.9953      2.00000
      5     -35.9861      2.00000
      6     -35.9826      2.00000
      7     -35.9721      2.00000
      8     -35.9682      2.00000
      9     -35.9674      2.00000
     10     -35.9561      2.00000
     11     -35.9438      2.00000
     12     -35.8905      2.00000
     13     -35.8648      2.00000
     14     -35.8267      2.00000
     15     -35.7917      2.00000
     16     -35.7747      2.00000
     17     -35.7674      2.00000
     18     -35.7503      2.00000
     19     -35.7413      2.00000
     20     -35.7395      2.00000
     21     -35.7381      2.00000
     22     -35.7359      2.00000
     23     -35.7351      2.00000
     24     -35.7331      2.00000
     25     -35.7313      2.00000
     26     -35.7253      2.00000
     27     -35.7236      2.00000
     28     -35.7214      2.00000
     29     -35.7195      2.00000
     30     -35.7139      2.00000
     31     -18.3323      2.00000
     32     -18.3066      2.00000
     33     -18.3024      2.00000
     34     -18.2879      2.00000
     35     -18.2839      2.00000
     36     -18.2751      2.00000
     37     -18.2406      2.00000
     38     -18.2364      2.00000
     39     -18.2282      2.00000
     40     -18.2232      2.00000
     41     -18.2162      2.00000
     42     -18.2063      2.00000
     43     -18.1716      2.00000
     44     -18.1668      2.00000
     45     -18.1256      2.00000
     46     -18.1245      2.00000
     47     -18.1213      2.00000
     48     -18.0282      2.00000
     49     -17.4197      2.00000
     50     -17.4025      2.00000
     51     -17.3690      2.00000
     52     -17.3652      2.00000
     53     -17.3511      2.00000
     54     -17.3462      2.00000
     55     -17.2604      2.00000
     56     -17.2515      2.00000
     57     -17.2452      2.00000
     58     -17.2257      2.00000
     59     -17.2236      2.00000
     60     -17.2182      2.00000
     61     -17.2107      2.00000
     62     -17.1996      2.00000
     63     -17.1941      2.00000
     64     -17.1795      2.00000
     65     -17.1743      2.00000
     66     -17.1612      2.00000
     67     -17.1563      2.00000
     68     -17.1483      2.00000
     69     -17.1437      2.00000
     70     -17.1376      2.00000
     71     -17.1294      2.00000
     72     -17.1170      2.00000
     73     -17.1163      2.00000
     74     -17.1106      2.00000
     75     -17.1065      2.00000
     76     -17.0859      2.00000
     77     -17.0766      2.00000
     78     -17.0690      2.00000
     79     -17.0567      2.00000
     80     -17.0524      2.00000
     81     -17.0502      2.00000
     82     -17.0466      2.00000
     83     -17.0347      2.00000
     84     -17.0316      2.00000
     85     -17.0193      2.00000
     86     -17.0103      2.00000
     87     -17.0073      2.00000
     88     -16.9927      2.00000
     89     -16.9867      2.00000
     90     -16.9726      2.00000
     91     -16.9596      2.00000
     92     -16.9534      2.00000
     93     -16.9393      2.00000
     94     -16.9384      2.00000
     95     -16.9320      2.00000
     96     -16.9181      2.00000
     97     -16.9124      2.00000
     98     -16.9067      2.00000
     99     -16.9019      2.00000
    100     -16.8972      2.00000
    101     -16.8922      2.00000
    102     -16.8902      2.00000
    103     -16.8850      2.00000
    104     -16.8790      2.00000
    105     -16.8730      2.00000
    106     -16.8723      2.00000
    107     -16.8672      2.00000
    108     -16.8592      2.00000
    109     -16.8554      2.00000
    110     -16.8520      2.00000
    111     -16.8495      2.00000
    112     -16.8427      2.00000
    113     -16.8348      2.00000
    114     -16.8305      2.00000
    115     -16.8210      2.00000
    116     -16.8037      2.00000
    117     -16.8022      2.00000
    118     -16.7932      2.00000
    119     -16.7882      2.00000
    120     -16.7843      2.00000
    121     -16.7791      2.00000
    122     -16.7583      2.00000
    123     -16.7302      2.00000
    124     -16.7288      2.00000
    125     -16.7130      2.00000
    126     -16.7107      2.00000
    127     -16.6937      2.00000
    128     -16.6744      2.00000
    129     -16.6707      2.00000
    130     -16.6613      2.00000
    131     -16.6462      2.00000
    132     -16.6351      2.00000
    133     -16.6280      2.00000
    134     -16.6218      2.00000
    135     -16.6203      2.00000
    136     -16.6193      2.00000
    137     -16.6016      2.00000
    138     -16.5992      2.00000
    139     -15.5215      2.00000
    140     -15.4860      2.00000
    141     -15.4386      2.00000
    142     -15.4265      2.00000
    143     -15.4182      2.00000
    144     -15.4131      2.00000
    145     -15.3917      2.00000
    146     -15.3848      2.00000
    147     -15.3720      2.00000
    148     -15.3559      2.00000
    149     -15.3534      2.00000
    150     -15.3449      2.00000
    151     -15.3372      2.00000
    152     -15.3194      2.00000
    153     -15.3096      2.00000
    154     -15.3083      2.00000
    155     -15.3019      2.00000
    156     -15.2975      2.00000
    157     -15.2636      2.00000
    158     -15.2609      2.00000
    159     -15.2546      2.00000
    160     -15.2458      2.00000
    161     -15.2134      2.00000
    162     -15.2114      2.00000
    163     -15.2103      2.00000
    164     -15.2068      2.00000
    165     -15.2020      2.00000
    166     -15.1975      2.00000
    167     -15.1771      2.00000
    168     -15.1769      2.00000
    169     -15.1682      2.00000
    170     -15.1588      2.00000
    171     -15.1313      2.00000
    172     -15.1285      2.00000
    173     -15.1155      2.00000
    174     -15.1099      2.00000
    175     -15.1013      2.00000
    176     -15.0963      2.00000
    177     -15.0925      2.00000
    178     -15.0841      2.00000
    179     -15.0746      2.00000
    180     -15.0705      2.00000
    181     -15.0649      2.00000
    182     -15.0610      2.00000
    183     -15.0521      2.00000
    184     -15.0486      2.00000
    185     -15.0435      2.00000
    186     -15.0396      2.00000
    187     -15.0354      2.00000
    188     -15.0042      2.00000
    189     -14.9978      2.00000
    190     -14.9731      2.00000
    191     -14.9521      2.00000
    192     -14.9434      2.00000
    193     -14.9050      2.00000
    194     -14.7871      2.00000
    195     -14.7712      2.00000
    196     -14.6574      2.00000
    197     -14.6331      2.00000
    198     -14.5969      2.00000
    199      -5.1945      2.00000
    200      -5.1270      2.00000
    201      -5.0854      2.00000
    202      -5.0780      2.00000
    203      -5.0103      2.00000
    204      -5.0025      2.00000
    205      -4.9970      2.00000
    206      -4.9310      2.00000
    207      -4.9275      2.00000
    208      -4.9221      2.00000
    209      -4.9104      2.00000
    210      -4.9034      2.00000
    211      -4.8574      2.00000
    212      -4.8468      2.00000
    213      -4.8213      2.00000
    214      -4.7889      2.00000
    215      -4.7850      2.00000
    216      -4.7360      2.00000
    217      -3.3392      2.00000
    218      -3.2875      2.00000
    219      -3.2467      2.00000
    220      -3.2214      2.00000
    221      -3.1977      2.00000
    222      -3.1937      2.00000
    223      -3.1671      2.00000
    224      -3.0061      2.00000
    225      -2.9822      2.00000
    226      -2.9753      2.00000
    227      -2.9662      2.00000
    228      -2.9587      2.00000
    229      -2.9539      2.00000
    230      -2.9338      2.00000
    231      -2.9000      2.00000
    232      -2.8937      2.00000
    233      -2.8767      2.00000
    234      -2.8702      2.00000
    235      -2.8641      2.00000
    236      -2.8560      2.00000
    237      -2.8484      2.00000
    238      -2.8250      2.00000
    239      -2.8163      2.00000
    240      -2.8016      2.00000
    241      -2.7939      2.00000
    242      -2.7830      2.00000
    243      -2.7346      2.00000
    244      -2.6879      2.00000
    245      -2.6593      2.00000
    246      -2.6471      2.00000
    247      -2.6412      2.00000
    248      -2.6178      2.00000
    249      -2.6127      2.00000
    250      -2.6044      2.00000
    251      -2.5894      2.00000
    252      -2.5757      2.00000
    253      -2.5609      2.00000
    254      -2.5396      2.00000
    255      -2.4962      2.00000
    256      -2.4829      2.00000
    257      -2.4715      2.00000
    258      -2.4513      2.00000
    259      -2.4448      2.00000
    260      -2.4296      2.00000
    261      -2.4243      2.00000
    262      -2.4167      2.00000
    263      -2.3962      2.00000
    264      -2.3868      2.00000
    265      -2.3695      2.00000
    266      -2.3510      2.00000
    267      -2.3459      2.00000
    268      -2.3315      2.00000
    269      -2.3260      2.00000
    270      -2.3218      2.00000
    271      -2.2828      2.00000
    272      -2.2729      2.00000
    273      -2.2124      2.00000
    274      -2.0315      2.00000
    275      -1.9021      2.00000
    276      -1.7186      2.00000
    277      -1.0619      2.00000
    278      -1.0046      2.00000
    279      -0.9911      2.00000
    280      -0.9831      2.00000
    281      -0.9774      2.00000
    282      -0.9714      2.00000
    283      -0.9534      2.00000
    284      -0.8438      2.00000
    285      -0.8349      2.00000
    286      -0.8245      2.00000
    287      -0.7979      2.00000
    288      -0.7916      2.00000
    289      -0.7772      2.00000
    290      -0.7739      2.00000
    291      -0.7466      2.00000
    292      -0.6913      2.00000
    293      -0.6679      2.00000
    294      -0.6221      2.00000
    295      -0.6131      2.00000
    296      -0.5965      2.00000
    297      -0.5750      2.00000
    298      -0.5707      2.00000
    299      -0.5609      2.00000
    300      -0.5537      2.00000
    301      -0.5492      2.00000
    302      -0.5337      2.00000
    303      -0.5301      2.00000
    304      -0.4958      2.00000
    305      -0.4873      2.00000
    306      -0.4777      2.00000
    307      -0.4740      2.00000
    308      -0.4722      2.00000
    309      -0.4534      2.00000
    310      -0.4448      2.00000
    311      -0.4390      2.00000
    312      -0.4297      2.00000
    313      -0.4072      2.00000
    314      -0.4011      2.00000
    315      -0.3944      2.00000
    316      -0.3514      2.00000
    317      -0.3423      2.00000
    318      -0.3301      2.00000
    319      -0.3217      2.00000
    320      -0.3170      2.00000
    321      -0.3055      2.00000
    322      -0.3001      2.00000
    323      -0.2840      2.00000
    324      -0.2525      2.00000
    325      -0.2469      2.00000
    326      -0.2433      2.00000
    327      -0.2118      2.00000
    328      -0.1986      2.00000
    329      -0.1955      2.00000
    330      -0.1549      2.00000
    331      -0.1023      2.00000
    332      -0.0920      2.00000
    333      -0.0502      2.00000
    334      -0.0463      2.00000
    335      -0.0418      2.00000
    336      -0.0324      2.00000
    337       0.0261      2.00000
    338       0.0520      2.00000
    339       0.0592      2.00000
    340       0.0985      2.00000
    341       0.1108      2.00000
    342       0.1153      2.00000
    343       0.1490      2.00000
    344       0.1537      2.00000
    345       0.1635      2.00000
    346       0.1677      2.00000
    347       0.1743      2.00000
    348       0.1902      2.00000
    349       0.2118      2.00000
    350       0.2152      2.00000
    351       0.2217      2.00000
    352       0.2308      2.00000
    353       0.2692      2.00000
    354       0.3106      2.00000
    355       0.3195      2.00000
    356       0.3352      2.00000
    357       0.3374      2.00000
    358       0.4217      2.00000
    359       0.4316      2.00000
    360       0.4542      2.00000
    361       0.4855      2.00000
    362       0.4870      2.00000
    363       0.5041      2.00000
    364       0.5098      2.00000
    365       0.5202      2.00000
    366       0.5655      2.00000
    367       0.8347      2.00000
    368       0.8834      2.00000
    369       0.9139      2.00000
    370       0.9361      2.00000
    371       0.9438      2.00000
    372       0.9631      2.00000
    373       0.9978      2.00000
    374       1.0463      2.00000
    375       1.0535      2.00000
    376       1.0880      2.00000
    377       1.0948      2.00000
    378       1.1040      2.00000
    379       1.1350      2.00000
    380       1.1423      2.00000
    381       1.1628      2.00000
    382       1.1788      2.00000
    383       1.1860      2.00000
    384       1.1915      2.00000
    385       1.1949      2.00000
    386       1.2078      2.00000
    387       1.2253      2.00000
    388       1.2360      2.00000
    389       1.2432      2.00000
    390       1.2570      2.00000
    391       1.2627      2.00000
    392       1.2726      2.00000
    393       1.2873      2.00000
    394       1.2925      2.00000
    395       1.3017      2.00000
    396       1.3230      2.00000
    397       1.3431      2.00000
    398       1.3496      2.00000
    399       1.3527      2.00000
    400       1.3632      2.00000
    401       1.3808      2.00000
    402       1.3900      2.00000
    403       1.4101      2.00000
    404       1.4150      2.00000
    405       1.4390      2.00000
    406       1.4490      2.00000
    407       1.4669      2.00000
    408       1.4769      2.00000
    409       1.4863      2.00000
    410       1.4926      2.00000
    411       1.5060      2.00000
    412       1.5255      2.00000
    413       1.5378      2.00000
    414       1.5454      2.00000
    415       1.5514      2.00000
    416       1.5652      2.00000
    417       1.5779      2.00000
    418       1.5886      2.00000
    419       1.5927      2.00000
    420       1.6077      2.00000
    421       1.6123      2.00000
    422       1.6274      2.00000
    423       1.6352      2.00000
    424       1.6626      2.00000
    425       1.6713      2.00000
    426       1.7394      2.00000
    427       1.7666      2.00000
    428       1.7738      2.00000
    429       1.7909      2.00000
    430       1.7980      2.00000
    431       1.8030      2.00000
    432       1.8228      2.00000
    433       7.6750      0.00000
    434       8.0937      0.00000
    435       8.1191      0.00000
    436       8.1623      0.00000
    437       8.2595      0.00000
    438       8.4122      0.00000
    439       8.4366      0.00000
    440       8.4630      0.00000
    441       8.4708      0.00000
    442       8.4838      0.00000
    443       8.5041      0.00000
    444       8.5530      0.00000
    445       8.5648      0.00000
    446       8.6065      0.00000
    447       8.6274      0.00000
    448       8.6599      0.00000
    449       8.6685      0.00000
    450       8.7523      0.00000
    451       8.7638      0.00000
    452       8.7984      0.00000
    453       8.8299      0.00000
    454       8.8570      0.00000
    455       8.8731      0.00000
    456       8.8797      0.00000
    457       8.8870      0.00000
    458       8.9003      0.00000
    459       8.9192      0.00000
    460       8.9347      0.00000
    461       8.9470      0.00000
    462       8.9749      0.00000
    463       8.9883      0.00000
    464       8.9924      0.00000
    465       9.0176      0.00000
    466       9.0617      0.00000
    467       9.0758      0.00000
    468       9.0921      0.00000
    469       9.1247      0.00000
    470       9.1312      0.00000
    471       9.1415      0.00000
    472       9.1564      0.00000
    473       9.1732      0.00000
    474       9.1835      0.00000
    475       9.2074      0.00000
    476       9.2153      0.00000
    477       9.2411      0.00000
    478       9.2474      0.00000
    479       9.2662      0.00000
    480       9.2812      0.00000
    481       9.2893      0.00000
    482       9.3117      0.00000
    483       9.3295      0.00000
    484       9.3445      0.00000
    485       9.3538      0.00000
    486       9.3582      0.00000
    487       9.3625      0.00000
    488       9.3803      0.00000
    489       9.3831      0.00000
    490       9.3939      0.00000
    491       9.4110      0.00000
    492       9.4157      0.00000
    493       9.4266      0.00000
    494       9.4367      0.00000
    495       9.4469      0.00000
    496       9.4587      0.00000
    497       9.4638      0.00000
    498       9.4690      0.00000
    499       9.4722      0.00000
    500       9.4855      0.00000
    501       9.4998      0.00000
    502       9.5089      0.00000
    503       9.5138      0.00000
    504       9.5458      0.00000
    505       9.5688      0.00000
    506       9.5780      0.00000
    507       9.5911      0.00000
    508       9.6045      0.00000
    509       9.6452      0.00000
    510       9.6550      0.00000
    511       9.6710      0.00000
    512       9.6986      0.00000
    513       9.7221      0.00000
    514       9.7415      0.00000
    515       9.7615      0.00000
    516       9.7689      0.00000
    517       9.8004      0.00000
    518       9.8366      0.00000
    519       9.8552      0.00000
    520       9.8854      0.00000
    521       9.9055      0.00000
    522       9.9402      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
 12.374 -15.071   0.026  -0.067  -0.039  -0.032   0.085   0.048
-15.071  18.377  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.568   0.031   0.019  10.309  -0.041  -0.026
 -0.067   0.086   0.031  -8.646  -0.049  -0.041  10.413   0.065
 -0.039   0.049   0.019  -0.049  -8.586  -0.026   0.065  10.333
 -0.032   0.041  10.309  -0.041  -0.026 -12.255   0.055   0.034
  0.085  -0.108  -0.041  10.413   0.065   0.055 -12.395  -0.087
  0.048  -0.062  -0.026   0.065  10.333   0.034  -0.087 -12.287
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.255   0.147  -0.042   0.112   0.064
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.035
 -0.097  -0.091   2.214  -0.047  -0.037   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.037   0.103   2.247  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.064   0.035  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16825.37237-16859.59902-15863.34512    22.08697   -28.73909    43.71761
  Hartree  5621.55121  5604.61229  6057.89195    10.96238   -17.47959     5.52844
  E(xc)   -4053.06430 -4053.23349 -4048.52123     0.07085    -0.02227     0.27583
  Local   -2055.52866 -2011.89817 -3379.41939   -32.02429    46.32548   -32.00378
  n-local -2179.94891 -2180.91840 -2195.71275    -0.13673    -0.24876    -0.65034
  augment  1163.80329  1164.39787  1164.32468    -0.00059     0.02212    -1.02563
  Kinetic 15122.39813 15133.66375 15059.78569    -0.40147     0.12792   -16.00067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.20048   -44.01406   -46.03506     0.55712    -0.01420    -0.15855
  in kB     -46.15608   -43.04016   -45.01644     0.54479    -0.01389    -0.15504
  external pressure =      -44.74 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
 -----------------------------------------------------------------------------------------------
   0.877E+02 0.366E+01 0.104E+03   -.103E+03 0.683E+01 -.132E+03   0.157E+02 -.105E+02 0.275E+02   -.456E-03 -.941E-04 -.888E-03
   0.810E+02 -.178E+01 0.950E+02   -.958E+02 0.129E+02 -.123E+03   0.148E+02 -.111E+02 0.281E+02   0.663E-04 -.859E-04 0.134E-02
   0.893E+02 0.451E+01 0.111E+03   -.106E+03 0.522E+01 -.139E+03   0.167E+02 -.973E+01 0.272E+02   0.440E-04 -.255E-03 -.419E-03
   -.861E+02 -.458E+01 -.113E+03   0.101E+03 -.615E+01 0.141E+03   -.153E+02 0.107E+02 -.276E+02   0.828E-04 0.329E-03 -.321E-03
   -.825E+02 0.203E+01 -.942E+02   0.975E+02 -.134E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.142E-03 -.198E-03 -.113E-03
   -.841E+02 0.507E+00 -.996E+02   0.995E+02 -.114E+02 0.127E+03   -.153E+02 0.109E+02 -.276E+02   0.652E-03 -.625E-03 0.594E-03
   -.459E+02 0.771E+02 0.106E+03   0.460E+02 -.969E+02 -.133E+03   -.952E-01 0.198E+02 0.271E+02   0.342E-03 -.387E-03 0.875E-04
   -.393E+02 0.738E+02 0.867E+02   0.369E+02 -.929E+02 -.114E+03   0.237E+01 0.191E+02 0.273E+02   0.177E-04 -.538E-03 0.955E-03
   -.487E+02 0.766E+02 0.111E+03   0.488E+02 -.962E+02 -.138E+03   -.845E-01 0.196E+02 0.271E+02   0.576E-03 0.525E-03 -.322E-03
   0.449E+02 -.777E+02 -.116E+03   -.461E+02 0.978E+02 0.143E+03   0.118E+01 -.202E+02 -.270E+02   0.524E-04 -.184E-04 0.134E-03
   0.388E+02 -.738E+02 -.930E+02   -.365E+02 0.927E+02 0.121E+03   -.227E+01 -.189E+02 -.277E+02   0.392E-03 0.308E-03 -.248E-03
   0.418E+02 -.754E+02 -.957E+02   -.401E+02 0.948E+02 0.123E+03   -.168E+01 -.194E+02 -.271E+02   -.186E-04 0.704E-04 -.453E-03
   -.394E+02 -.788E+02 0.107E+03   0.559E+02 0.885E+02 -.134E+03   -.165E+02 -.974E+01 0.273E+02   0.104E-03 0.793E-03 -.339E-03
   -.434E+02 -.688E+02 0.842E+02   0.609E+02 0.761E+02 -.111E+03   -.175E+02 -.730E+01 0.272E+02   0.563E-03 0.655E-05 0.101E-02
   -.402E+02 -.798E+02 0.111E+03   0.570E+02 0.896E+02 -.138E+03   -.168E+02 -.976E+01 0.272E+02   -.858E-03 0.324E-03 -.832E-03
   0.389E+02 0.793E+02 -.115E+03   -.552E+02 -.898E+02 0.143E+03   0.163E+02 0.105E+02 -.273E+02   0.519E-04 0.201E-04 -.616E-04
   0.432E+02 0.699E+02 -.935E+02   -.604E+02 -.773E+02 0.121E+03   0.173E+02 0.740E+01 -.278E+02   -.524E-03 0.235E-03 -.524E-03
   0.427E+02 0.738E+02 -.947E+02   -.600E+02 -.820E+02 0.122E+03   0.174E+02 0.815E+01 -.272E+02   0.165E-03 -.259E-03 0.194E-04
   -.847E+02 0.236E+01 0.945E+02   0.103E+03 -.119E+02 -.121E+03   -.180E+02 0.953E+01 0.261E+02   0.441E-04 -.798E-03 0.248E-02
   -.106E+03 -.807E+01 0.103E+03   0.125E+03 -.494E+00 -.129E+03   -.188E+02 0.857E+01 0.263E+02   0.335E-03 -.247E-03 0.559E-03
   -.984E+02 -.547E+01 0.104E+03   0.117E+03 -.308E+01 -.131E+03   -.188E+02 0.856E+01 0.264E+02   -.120E-02 0.477E-03 -.211E-02
   0.870E+02 0.137E+00 -.104E+03   -.105E+03 0.946E+01 0.130E+03   0.180E+02 -.960E+01 -.263E+02   0.348E-03 -.820E-03 0.194E-02
   0.106E+03 0.871E+01 -.107E+03   -.125E+03 -.556E+00 0.134E+03   0.191E+02 -.815E+01 -.264E+02   -.753E-03 0.398E-03 0.771E-04
   0.912E+02 0.112E+01 -.957E+02   -.108E+03 0.908E+01 0.123E+03   0.172E+02 -.102E+02 -.270E+02   -.138E-03 0.110E-03 -.171E-02
   0.423E+02 -.731E+02 0.956E+02   -.417E+02 0.922E+02 -.123E+03   -.582E+00 -.190E+02 0.279E+02   0.713E-03 0.713E-03 0.226E-02
   0.595E+02 -.870E+02 0.104E+03   -.614E+02 0.107E+03 -.130E+03   0.191E+01 -.204E+02 0.265E+02   0.123E-03 0.103E-03 0.561E-03
   0.541E+02 -.805E+02 0.105E+03   -.553E+02 0.100E+03 -.132E+03   0.118E+01 -.200E+02 0.267E+02   -.473E-05 -.426E-03 -.240E-02
   -.458E+02 0.736E+02 -.102E+03   0.458E+02 -.931E+02 0.130E+03   -.106E+00 0.195E+02 -.274E+02   0.341E-03 0.610E-03 0.153E-02
   -.596E+02 0.868E+02 -.106E+03   0.613E+02 -.107E+03 0.132E+03   -.170E+01 0.203E+02 -.265E+02   -.303E-03 -.800E-04 -.349E-03
   -.471E+02 0.766E+02 -.970E+02   0.467E+02 -.963E+02 0.124E+03   0.375E+00 0.197E+02 -.273E+02   0.603E-04 -.303E-03 -.128E-02
   0.427E+02 0.779E+02 0.943E+02   -.602E+02 -.875E+02 -.122E+03   0.174E+02 0.963E+01 0.274E+02   -.684E-03 0.131E-03 0.208E-02
   0.459E+02 0.964E+02 0.104E+03   -.627E+02 -.108E+03 -.130E+03   0.168E+02 0.119E+02 0.264E+02   0.511E-04 0.238E-04 0.623E-03
   0.440E+02 0.885E+02 0.105E+03   -.610E+02 -.998E+02 -.131E+03   0.170E+02 0.113E+02 0.266E+02   0.198E-03 0.139E-04 -.286E-02
   -.422E+02 -.788E+02 -.101E+03   0.596E+02 0.889E+02 0.128E+03   -.174E+02 -.101E+02 -.271E+02   -.392E-03 -.145E-03 0.191E-02
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.170E+02 -.119E+02 -.264E+02   0.351E-03 -.327E-03 -.393E-03
   -.436E+02 -.800E+02 -.965E+02   0.610E+02 0.896E+02 0.124E+03   -.174E+02 -.961E+01 -.271E+02   0.292E-03 0.245E-03 -.116E-02
   -.615E+02 -.286E+02 0.363E+01   0.870E+02 0.483E+02 -.433E+01   -.254E+02 -.198E+02 0.711E+00   0.123E-03 0.273E-03 0.164E-02
   -.660E+02 -.247E+02 -.392E+00   0.921E+02 0.437E+02 -.977E+00   -.261E+02 -.190E+02 0.137E+01   0.133E-02 0.101E-02 0.196E-03
   -.634E+02 -.251E+02 0.101E+02   0.891E+02 0.445E+02 -.106E+02   -.257E+02 -.194E+02 0.469E+00   -.560E-03 -.218E-03 -.178E-02
   0.586E+02 0.312E+02 -.122E+02   -.838E+02 -.514E+02 0.126E+02   0.252E+02 0.202E+02 -.438E+00   -.765E-03 -.169E-03 0.213E-02
   0.641E+02 0.220E+02 0.199E+01   -.899E+02 -.409E+02 -.107E+01   0.258E+02 0.189E+02 -.925E+00   -.292E-03 -.542E-04 0.171E-03
   0.638E+02 0.264E+02 -.370E+00   -.897E+02 -.458E+02 0.121E+01   0.259E+02 0.194E+02 -.830E+00   0.609E-03 0.525E-03 -.191E-02
   0.563E+02 -.449E+02 -.102E+01   -.861E+02 0.573E+02 0.932E+00   0.298E+02 -.124E+02 0.863E-01   -.227E-03 -.289E-04 0.122E-02
   0.517E+02 -.427E+02 -.894E+01   -.810E+02 0.557E+02 0.823E+01   0.293E+02 -.130E+02 0.718E+00   -.172E-02 0.455E-03 0.490E-03
   0.541E+02 -.429E+02 0.823E+01   -.838E+02 0.555E+02 -.846E+01   0.297E+02 -.126E+02 0.224E+00   0.787E-03 -.519E-03 -.185E-02
   -.561E+02 0.463E+02 -.898E+01   0.861E+02 -.584E+02 0.901E+01   -.300E+02 0.121E+02 -.252E-01   0.676E-03 -.578E-03 0.195E-02
   -.513E+02 0.459E+02 0.462E+01   0.805E+02 -.587E+02 -.396E+01   -.293E+02 0.129E+02 -.669E+00   0.306E-03 -.352E-03 -.573E-04
   -.530E+02 0.416E+02 0.459E+01   0.826E+02 -.543E+02 -.420E+01   -.297E+02 0.127E+02 -.387E+00   -.121E-02 0.272E-03 -.192E-02
   0.543E+01 0.665E+02 0.595E+00   -.161E+01 -.986E+02 -.108E+01   -.381E+01 0.321E+02 0.492E+00   0.302E-04 0.407E-03 0.151E-02
   0.158E+02 0.680E+02 -.783E+01   -.122E+02 -.996E+02 0.742E+01   -.355E+01 0.316E+02 0.401E+00   0.184E-05 -.116E-02 -.188E-03
   0.837E+01 0.671E+02 0.843E+01   -.440E+01 -.991E+02 -.877E+01   -.396E+01 0.320E+02 0.343E+00   0.158E-03 0.278E-03 -.146E-02
   -.375E+01 -.658E+02 -.977E+01   0.986E-01 0.979E+02 0.103E+02   0.366E+01 -.321E+02 -.559E+00   0.170E-04 0.797E-03 0.204E-02
   -.124E+02 -.660E+02 0.406E+01   0.894E+01 0.978E+02 -.325E+01   0.350E+01 -.318E+02 -.813E+00   -.235E-04 0.387E-03 0.413E-03
   -.112E+02 -.679E+02 0.358E+01   0.720E+01 0.998E+02 -.308E+01   0.405E+01 -.319E+02 -.503E+00   0.672E-04 -.809E-03 -.276E-02
   -.866E+02 0.139E+02 -.866E+01   0.115E+03 0.709E+00 0.101E+02   -.284E+02 -.147E+02 -.146E+01   -.291E-03 -.730E-03 0.103E-02
   -.861E+02 0.115E+02 -.203E+02   0.115E+03 0.316E+01 0.229E+02   -.285E+02 -.146E+02 -.266E+01   -.406E-03 0.313E-03 -.103E-04
   -.848E+02 0.116E+02 0.421E+01   0.113E+03 0.336E+01 -.390E+01   -.283E+02 -.149E+02 -.309E+00   -.103E-03 -.212E-03 -.135E-02
   0.901E+02 -.154E+02 0.288E+01   -.119E+03 0.112E+01 -.505E+01   0.288E+02 0.142E+02 0.219E+01   -.115E-02 -.111E-02 0.154E-02
   0.884E+02 -.126E+02 0.150E+02   -.117E+03 -.207E+01 -.173E+02   0.287E+02 0.146E+02 0.226E+01   0.135E-03 -.273E-03 0.641E-03
   0.841E+02 -.108E+02 0.133E+02   -.112E+03 -.425E+01 -.153E+02   0.283E+02 0.150E+02 0.194E+01   0.111E-03 0.111E-03 -.237E-02
   0.341E+02 -.748E+02 0.417E+01   -.614E+02 0.913E+02 -.444E+01   0.272E+02 -.166E+02 0.244E+00   0.260E-03 -.160E-04 0.652E-03
   0.323E+02 -.836E+02 -.135E+02   -.594E+02 0.101E+03 0.153E+02   0.271E+02 -.177E+02 -.179E+01   -.228E-03 -.473E-03 0.339E-03
   0.325E+02 -.788E+02 0.705E+01   -.596E+02 0.958E+02 -.714E+01   0.271E+02 -.170E+02 0.835E-01   0.436E-03 0.226E-03 -.152E-02
   -.354E+02 0.719E+02 -.172E+02   0.626E+02 -.881E+02 0.184E+02   -.273E+02 0.162E+02 -.118E+01   0.603E-03 0.337E-03 0.151E-02
   -.342E+02 0.827E+02 0.126E+02   0.612E+02 -.100E+03 -.146E+02   -.270E+02 0.176E+02 0.200E+01   0.487E-03 0.231E-03 0.557E-03
   -.320E+02 0.813E+02 0.739E+01   0.592E+02 -.986E+02 -.846E+01   -.272E+02 0.172E+02 0.107E+01   -.350E-03 -.471E-04 -.190E-02
   0.480E+02 0.672E+02 -.270E+01   -.488E+02 -.991E+02 0.291E+01   0.775E+00 0.319E+02 -.229E+00   -.611E-03 -.108E-03 0.118E-02
   0.557E+02 0.735E+02 -.151E+02   -.575E+02 -.106E+03 0.172E+02   0.178E+01 0.324E+02 -.205E+01   0.499E-03 0.117E-03 0.130E-03
   0.524E+02 0.678E+02 0.577E+01   -.537E+02 -.998E+02 -.564E+01   0.120E+01 0.319E+02 -.138E+00   -.642E-03 0.669E-04 -.149E-02
   -.434E+02 -.662E+02 -.579E+01   0.439E+02 0.979E+02 0.592E+01   -.432E+00 -.317E+02 -.131E+00   -.659E-03 -.428E-03 0.169E-02
   -.541E+02 -.709E+02 0.131E+02   0.558E+02 0.103E+03 -.153E+02   -.170E+01 -.321E+02 0.217E+01   -.538E-03 0.276E-04 0.659E-03
   -.542E+02 -.707E+02 0.104E+02   0.556E+02 0.103E+03 -.118E+02   -.131E+01 -.322E+02 0.144E+01   0.331E-03 0.105E-03 -.187E-02
   0.132E+02 0.138E+01 0.438E+02   -.231E+02 -.194E+01 -.755E+02   0.990E+01 0.554E+00 0.317E+02   0.784E-03 -.106E-03 -.150E-03
   -.259E+01 -.766E+00 -.507E+02   0.403E+01 0.849E+00 0.826E+02   -.145E+01 -.792E-01 -.319E+02   0.221E-03 0.515E-04 0.701E-03
   -.516E-01 -.136E+00 0.318E+02   0.105E-01 0.216E+00 -.647E+02   0.362E-01 -.816E-01 0.329E+02   -.701E-04 0.606E-04 -.169E-02
   -.302E+02 -.408E+01 -.433E+02   0.482E+02 0.540E+01 0.710E+02   -.181E+02 -.132E+01 -.277E+02   0.211E-02 0.267E-03 0.495E-02
   0.428E+00 -.233E-01 0.467E+02   -.542E+00 0.529E-01 -.790E+02   0.112E+00 -.311E-01 0.323E+02   0.370E-04 0.380E-04 0.556E-03
   0.151E+01 -.272E+00 0.366E+02   -.249E+01 0.141E+00 -.688E+02   0.971E+00 0.140E+00 0.322E+02   0.191E-03 0.187E-04 -.715E-03
   0.101E+03 0.493E+02 0.616E+01   -.986E+02 -.497E+02 -.624E+01   -.202E+01 0.327E+00 0.705E-01   -.136E-03 -.103E-03 0.218E-02
   0.108E+03 0.495E+02 -.240E+02   -.106E+03 -.506E+02 0.240E+02   -.188E+01 0.107E+01 0.382E-01   -.566E-04 -.470E-03 0.522E-03
   0.106E+03 0.491E+02 0.156E+02   -.104E+03 -.497E+02 -.154E+02   -.199E+01 0.624E+00 -.160E+00   -.296E-03 0.119E-03 -.243E-02
   -.958E+02 -.518E+02 -.202E+02   0.938E+02 0.518E+02 0.203E+02   0.199E+01 0.215E-01 -.106E+00   0.196E-03 0.196E-03 0.347E-02
   -.109E+03 -.529E+02 0.212E+02   0.107E+03 0.539E+02 -.210E+02   0.186E+01 -.985E+00 -.154E+00   0.444E-04 0.367E-03 0.609E-03
   -.105E+03 -.491E+02 0.997E+01   0.103E+03 0.499E+02 -.997E+01   0.192E+01 -.796E+00 0.366E-02   -.211E-03 0.152E-03 -.321E-02
   -.861E+02 0.694E+02 0.714E+01   0.857E+02 -.674E+02 -.713E+01   0.401E+00 -.207E+01 -.248E-01   -.881E-04 -.662E-03 0.104E-02
   -.100E+03 0.684E+02 -.277E+02   0.100E+03 -.663E+02 0.276E+02   0.723E-02 -.208E+01 0.779E-01   0.845E-03 0.249E-03 0.561E-03
   -.938E+02 0.686E+02 0.163E+02   0.934E+02 -.665E+02 -.161E+02   0.423E+00 -.206E+01 -.203E+00   -.233E-03 -.263E-03 -.283E-02
   0.864E+02 -.707E+02 -.220E+02   -.858E+02 0.685E+02 0.217E+02   -.639E+00 0.213E+01 0.352E+00   -.401E-03 -.464E-03 0.266E-02
   0.977E+02 -.702E+02 0.231E+02   -.977E+02 0.680E+02 -.229E+02   -.211E-01 0.216E+01 -.187E+00   -.619E-03 -.257E-03 0.539E-04
   0.981E+02 -.683E+02 0.118E+02   -.977E+02 0.663E+02 -.118E+02   -.335E+00 0.202E+01 -.341E-01   0.429E-03 -.928E-05 -.315E-02
   -.105E+02 -.113E+03 0.653E+01   0.909E+01 0.112E+03 -.676E+01   0.138E+01 0.155E+01 0.227E+00   0.122E-02 0.765E-03 0.187E-02
   -.140E+02 -.119E+03 -.259E+02   0.122E+02 0.118E+03 0.258E+02   0.187E+01 0.106E+01 0.107E+00   -.312E-03 0.593E-03 0.507E-03
   -.104E+02 -.117E+03 0.147E+02   0.887E+01 0.116E+03 -.146E+02   0.153E+01 0.143E+01 -.115E+00   0.658E-03 0.229E-03 -.228E-02
   0.704E+01 0.108E+03 -.199E+02   -.573E+01 -.107E+03 0.202E+02   -.130E+01 -.165E+01 -.295E+00   0.138E-02 0.483E-03 0.339E-02
   0.978E+01 0.121E+03 0.221E+02   -.796E+01 -.120E+03 -.219E+02   -.182E+01 -.112E+01 -.176E+00   0.825E-03 0.151E-04 0.798E-03
   0.116E+02 0.117E+03 0.120E+02   -.100E+02 -.116E+03 -.119E+02   -.162E+01 -.128E+01 -.889E-01   -.425E-03 0.105E-03 -.361E-02
   0.134E+02 0.601E+01 -.675E+02   -.131E+02 -.584E+01 0.677E+02   -.347E+00 -.182E+00 -.193E+00   -.515E-03 -.421E-03 0.116E-02
   -.111E+01 0.354E+00 -.335E+02   0.109E+01 -.339E+00 0.340E+02   0.157E-01 -.158E-01 -.448E+00   0.938E-04 -.723E-05 -.240E-03
   -.180E+01 -.190E+01 -.475E+02   0.178E+01 0.197E+01 0.478E+02   0.200E-01 -.501E-01 -.246E+00   -.324E-03 0.566E-03 -.190E-03
   0.388E+01 0.180E+01 0.291E+02   -.382E+01 -.195E+01 -.295E+02   -.684E-01 0.160E+00 0.447E+00   -.460E-03 0.147E-03 0.213E-02
   0.549E+00 0.223E+00 0.644E+02   -.545E+00 -.224E+00 -.645E+02   -.591E-02 -.227E-02 0.135E+00   0.124E-03 -.474E-04 -.508E-03
   -.684E+01 -.364E+01 0.544E+02   0.666E+01 0.351E+01 -.548E+02   0.190E+00 0.116E+00 0.323E+00   -.841E-04 -.378E-03 -.125E-02
   0.461E+01 0.725E+01 -.578E+02   -.454E+01 -.724E+01 0.579E+02   -.818E-01 -.481E-02 -.169E+00   -.522E-03 -.184E-03 0.364E-02
   0.500E+00 0.446E+01 -.496E+02   -.528E+00 -.441E+01 0.496E+02   0.301E-01 -.362E-01 -.371E-01   -.304E-03 0.379E-03 0.124E-03
   -.790E+00 0.129E+01 -.426E+02   0.787E+00 -.126E+01 0.427E+02   0.117E-01 -.384E-01 -.186E+00   0.105E-03 -.519E-03 -.418E-02
   -.591E+01 -.542E+01 0.421E+02   0.574E+01 0.550E+01 -.423E+02   0.162E+00 -.720E-01 0.253E+00   -.677E-03 0.208E-04 0.353E-02
   0.206E+01 -.934E+00 0.474E+02   -.202E+01 0.868E+00 -.474E+02   -.382E-01 0.610E-01 -.431E-01   -.206E-03 -.444E-03 0.514E-03
   -.197E+01 -.253E+01 0.597E+02   0.194E+01 0.252E+01 -.598E+02   0.231E-01 0.345E-02 0.132E+00   -.282E-03 0.379E-03 -.467E-02
   0.823E+01 0.406E+02 -.198E+01   -.920E+01 -.400E+02 0.193E+01   0.957E+00 -.589E+00 0.440E-01   -.510E-03 -.865E-03 0.147E-02
   0.981E+01 0.382E+02 -.795E+01   -.110E+02 -.375E+02 0.786E+01   0.119E+01 -.778E+00 0.905E-01   -.480E-03 0.438E-03 0.538E-04
   0.946E+01 0.407E+02 0.682E+01   -.106E+02 -.400E+02 -.662E+01   0.109E+01 -.685E+00 -.191E+00   0.289E-03 -.604E-03 -.117E-02
   -.732E+01 -.388E+02 -.452E+01   0.808E+01 0.383E+02 0.469E+01   -.765E+00 0.512E+00 -.167E+00   -.216E-03 -.767E-03 0.175E-02
   -.894E+01 -.397E+02 0.643E+01   0.100E+02 0.389E+02 -.628E+01   -.105E+01 0.788E+00 -.147E+00   0.164E-03 -.503E-03 0.680E-03
   -.101E+02 -.396E+02 0.552E+01   0.112E+02 0.389E+02 -.538E+01   -.103E+01 0.665E+00 -.117E+00   -.146E-03 0.506E-04 -.201E-02
   -.386E+02 -.109E+02 0.270E+01   0.386E+02 0.964E+01 -.260E+01   -.257E-02 0.127E+01 -.105E+00   0.640E-03 0.402E-03 0.104E-02
   -.403E+02 -.140E+02 -.852E+01   0.401E+02 0.128E+02 0.840E+01   0.175E+00 0.125E+01 0.115E+00   -.241E-03 -.321E-04 0.215E-03
   -.405E+02 -.115E+02 0.739E+01   0.405E+02 0.102E+02 -.720E+01   0.627E-01 0.133E+01 -.178E+00   0.548E-03 0.328E-03 -.162E-02
   0.359E+02 0.110E+02 -.109E+02   -.360E+02 -.961E+01 0.108E+02   0.105E+00 -.139E+01 0.172E+00   0.860E-03 0.830E-03 0.158E-02
   0.388E+02 0.116E+02 0.606E+01   -.387E+02 -.102E+02 -.590E+01   -.148E+00 -.134E+01 -.159E+00   0.252E-03 0.295E-03 0.715E-04
   0.409E+02 0.132E+02 0.453E+01   -.407E+02 -.120E+02 -.442E+01   -.129E+00 -.119E+01 -.104E+00   0.186E-04 0.236E-03 -.189E-02
   0.312E+02 -.296E+02 0.938E+00   -.300E+02 0.302E+02 -.799E+00   -.116E+01 -.586E+00 -.143E+00   -.642E-03 0.234E-03 0.120E-02
   0.307E+02 -.278E+02 -.986E+01   -.295E+02 0.282E+02 0.982E+01   -.117E+01 -.409E+00 0.402E-01   0.734E-03 -.471E-03 0.406E-03
   0.313E+02 -.291E+02 0.690E+01   -.301E+02 0.298E+02 -.676E+01   -.119E+01 -.614E+00 -.134E+00   -.963E-03 0.271E-03 -.173E-02
   -.294E+02 0.304E+02 -.875E+01   0.283E+02 -.311E+02 0.857E+01   0.116E+01 0.730E+00 0.173E+00   -.989E-03 0.746E-04 0.177E-02
   -.300E+02 0.280E+02 0.625E+01   0.288E+02 -.286E+02 -.610E+01   0.126E+01 0.535E+00 -.160E+00   -.621E-03 0.374E-04 0.258E-04
   -.307E+02 0.292E+02 0.576E+01   0.297E+02 -.296E+02 -.567E+01   0.104E+01 0.454E+00 -.859E-01   0.456E-03 -.258E-03 -.194E-02
   0.279E+02 0.713E+00 0.597E+02   -.321E+02 -.103E+01 -.662E+02   0.429E+01 0.326E+00 0.650E+01   0.530E-04 0.749E-05 0.394E-03
   -.178E+00 0.345E-01 -.694E+02   0.201E+00 -.392E-01 0.773E+02   -.265E-01 0.568E-02 -.789E+01   -.364E-04 0.124E-04 -.116E-03
   -.147E+01 -.230E+00 -.709E+02   0.170E+01 0.255E+00 0.787E+02   -.227E+00 -.273E-01 -.785E+01   0.326E-04 -.194E-04 -.111E-03
   -.167E+02 -.652E+00 -.680E+02   0.190E+02 0.787E+00 0.755E+02   -.233E+01 -.136E+00 -.742E+01   0.177E-03 0.993E-05 0.346E-03
   0.211E+01 -.113E+00 0.678E+02   -.245E+01 0.100E+00 -.756E+02   0.334E+00 0.101E-01 0.784E+01   0.733E-04 0.121E-04 0.116E-03
   -.188E+00 0.985E-01 -.758E+02   0.199E+00 -.118E+00 0.837E+02   -.725E-02 0.200E-01 -.786E+01   0.308E-04 0.898E-05 -.447E-03
 -----------------------------------------------------------------------------------------------
   0.596E+01 0.735E-01 -.516E+02   0.476E-12 0.238E-12 0.213E-12   -.596E+01 -.763E-01 0.516E+02   0.206E-03 -.924E-03 0.457E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93654      0.73244      0.42345        -0.002068      0.003565     -0.004128
      2.97131      0.74904      7.31202         0.012050      0.003341      0.007504
      2.87351      0.69858     14.27623         0.002564     -0.000186     -0.000706
      1.83469      7.52902      6.45092         0.009243      0.009805     -0.013669
      1.80375      7.51517     13.35835         0.001020      0.000384      0.000839
      1.83525      7.53138     20.26658         0.016497     -0.006226      0.017996
      7.53352      2.10641      0.46504         0.021328     -0.011095      0.013067
      7.41480      2.18747      7.34709        -0.003279     -0.011472      0.006476
      7.52356      2.12269     14.28218         0.008413      0.004092     -0.000358
     -2.79679      6.19409      6.38352         0.003110     -0.005220     -0.004416
     -2.64115      6.08636     13.35646         0.000312      0.007716     -0.007170
     -2.66122      6.10876     20.24612        -0.010730     -0.003706     -0.001154
      3.94748      5.44604      0.46765        -0.000028      0.021359      0.009511
      3.94449      5.30619      7.35725         0.003009     -0.000707      0.004820
      3.94797      5.44890     14.28413        -0.010330      0.007541     -0.005914
      0.84514      2.79190      6.39070        -0.004422     -0.004214     -0.010428
      0.83522      2.94315     13.35559        -0.004055     -0.001331     -0.008402
      0.83769      2.92106     20.24283         0.007639     -0.008373      0.000310
      2.00355      7.60585      3.95033         0.008467     -0.007952      0.017291
      1.99262      7.62750     10.86591         0.006173     -0.000774      0.004690
      2.00152      7.62877     17.77081        -0.016299      0.003218      0.000268
      2.81625      0.67978      2.92311         0.006117      0.002893      0.012316
      2.75310      0.63030      9.80719        -0.007385      0.005896     -0.001030
      2.86678      0.70256     16.77891         0.000733      0.004161      0.000056
     -2.71737      6.12013      3.88162         0.000619     -0.001624      0.004739
     -2.81881      6.18070     10.86288         0.009701     -0.004018      0.000322
     -2.77621      6.15068     17.74843        -0.001130     -0.004572     -0.010437
      7.52530      2.14583      2.97258        -0.017153      0.012373      0.001786
      7.58534      2.10587      9.83910        -0.014215      0.003410     -0.011021
      7.50287      2.13820     16.78542         0.000540      0.004964      0.010038
      0.82695      2.85660      3.88831        -0.005759      0.004865     -0.003929
      0.82660      2.73630     10.86220        -0.001475      0.002604     -0.001911
      0.83591      2.78239     17.74506        -0.006326      0.004173     -0.009855
      3.96155      5.43445      2.97333        -0.005264     -0.020966      0.009272
      3.94984      5.51526      9.84790         0.004974     -0.010679     -0.006372
      3.96388      5.43241     16.78641        -0.004249     -0.009140      0.010273
     -0.84849      4.03109      1.68801         0.003226      0.009322      0.011615
     -0.83233      4.02602      8.58404         0.013248      0.009390     -0.001670
     -0.84647      4.02761     15.52463        -0.003511     -0.001082     -0.004038
      5.63719      4.24065      5.16615        -0.003433     -0.000541      0.006032
      5.61772      4.24693     12.10493        -0.003515     -0.002710      0.001291
      5.63204      4.23694     19.01070         0.001143      0.007064      0.004266
      1.71529      5.51638      1.72629        -0.006698     -0.002201      0.003638
      1.71188      5.52183      8.61458        -0.007319      0.007952      0.007768
      1.71589      5.52838     15.54108         0.001892     -0.003734     -0.002420
      3.07825      2.77116      5.13745         0.001186      0.001008      0.000775
      3.06671      2.73635     12.09110         0.002274     -0.005825     -0.008023
      3.07525      2.76330     18.98639        -0.002024      0.004770     -0.001417
     -0.86400      6.98802      1.68632         0.006911      0.004022      0.007571
     -0.87394      6.98623      8.58548         0.004459     -0.007307     -0.008039
     -0.86085      6.99030     15.52848         0.005391     -0.001628     -0.000577
      5.67137      1.28987      5.18046         0.003151      0.006005     -0.000013
      5.64482      1.28608     12.10113         0.001113      0.002944     -0.002589
      5.63644      1.28092     19.00812         0.004853     -0.008970     -0.013991
      5.03383      1.01908      1.76986        -0.012165     -0.010447     -0.003226
      5.01484      1.02233      8.73111        -0.003501      0.000653      0.005066
      5.02499      1.03015     15.54203        -0.002783      0.005551     -0.006283
     -0.24013      7.26838      5.06858        -0.010291     -0.019100      0.012032
     -0.25730      7.25601     11.96449         0.004364     -0.000160      0.000405
     -0.23387      7.23792     18.89252         0.008782     -0.001307      0.000861
      6.15017      3.81156      1.69519        -0.005881     -0.006388     -0.027751
      6.15845      3.86364      8.71178        -0.002826     -0.011260     -0.002464
      6.14874      3.82977     15.52392         0.003927      0.000895     -0.007711
     -1.36405      4.48116      5.20695         0.006226     -0.007523      0.003269
     -1.37773      4.42461     11.97755         0.005159      0.002916      0.005245
     -1.36183      4.42540     18.92788        -0.006418     -0.011044      0.007612
      3.17524      3.40674      1.71958        -0.004279      0.001442     -0.012540
      3.13507      3.39010      8.73801         0.011554     -0.001713     -0.006031
      3.16422      3.40959     15.53689        -0.008238      0.004463     -0.007098
      1.60286      4.86440      5.16838        -0.003412      0.000560      0.006926
      1.63489      4.86478     11.96848        -0.007344      0.001916      0.005658
      1.63013      4.87987     18.90659         0.010503     -0.006326      0.007662
      0.03650      0.00171      1.79510         0.035274     -0.005814      0.001438
      4.75505      8.26988      8.21838        -0.011005      0.003214     -0.003897
      0.00445      0.00060     15.71169        -0.004972     -0.001997      0.005314
      4.70617      8.26803      5.02357        -0.012766      0.003145      0.008839
      0.00112      0.00006     12.48082        -0.002138     -0.001404     -0.014038
     -4.75480      8.27146     19.28770        -0.003655      0.008494     -0.014608
      1.20967      2.12005      1.66440         0.001015     -0.003949     -0.004921
      1.16751      2.03627      8.61838        -0.005594     -0.001215      0.002126
      1.20489      2.08218     15.51221         0.001668     -0.003219      0.011395
      3.58296      6.10777      5.21588         0.011900     -0.007093      0.003660
      3.59361      6.23270     12.07624         0.001561     -0.002312      0.004862
      3.60052      6.20762     18.98626        -0.014128      0.009136     -0.002024
      2.40145      8.26356      1.70100         0.000313     -0.002007     -0.013190
      7.18081      0.00992      8.63301        -0.004271      0.001163      0.002954
      2.37578      8.26813     15.52275         0.005618      0.001316     -0.011522
      2.35425      0.00764      5.13936         0.014969      0.012996     -0.018442
     -2.41892      8.27212     12.06607        -0.002753      0.000401     -0.011976
     -2.37167      8.26504     18.97087        -0.005493      0.008447      0.011176
      5.99333      6.15706      1.66952         0.002752      0.019304     -0.000466
      5.94496      6.24204      8.62657         0.002112      0.007770      0.002666
     -3.56770      6.19046     15.51496        -0.001099      0.001073      0.011468
     -1.21480      2.14158      5.20042         0.007274      0.006284      0.003604
     -1.17691      2.04254     12.07240         0.005306      0.001114      0.005393
     -1.18048      2.05743     18.97965        -0.010342     -0.003569     -0.005363
      0.03504      5.57422      6.88431        -0.001464     -0.008828      0.008917
      0.00623      5.51772     13.77614        -0.000063     -0.001496      0.007310
      0.01952      5.52112     20.69074        -0.005139      0.018253      0.003568
      4.77349      2.74327      6.91875        -0.007227      0.006139     -0.005610
      4.77125      2.75307     13.80801        -0.001470     -0.003149      0.002233
      4.75954      2.72836     20.71342         0.015474     -0.009562     -0.005862
      4.80516      2.76061      3.45719        -0.005991      0.000842     -0.006080
      4.78881      2.76778     10.40172         0.001557      0.006655     -0.000920
      4.78842      2.76400     17.27766         0.008313     -0.005915     -0.008781
     -0.02075      5.49980      3.40771        -0.014870      0.001478     -0.000415
     -0.00876      5.51077     10.29699        -0.000713     -0.005585     -0.005817
     -0.00708      5.50205     17.21395        -0.002850      0.000011      0.007403
      3.67564      0.24667      1.70326        -0.009807      0.004838     -0.001883
      3.66306      0.24704      8.60960         0.004871     -0.008861      0.006706
      3.67149      0.24816     15.53243        -0.002030      0.005147      0.000302
      1.12195      8.02964      5.16081        -0.011241      0.006671     -0.001920
      1.09804      8.02528     12.07190         0.000429      0.005521     -0.003410
      1.11334      8.02435     18.98184         0.009455     -0.007516      0.020697
      7.51079      3.04210      1.70464        -0.002256      0.004334     -0.001944
      7.50026      3.06976      8.62358         0.008069      0.006670     -0.007889
      7.50350      3.04963     15.52926        -0.002993     -0.005165      0.006801
     -2.73047      5.24006      5.15995        -0.001866     -0.013802      0.000286
     -2.72268      5.21374     12.07468        -0.000193     -0.005198      0.002104
     -2.71268      5.20747     18.98179        -0.000307     -0.000293     -0.001154
      3.16606      4.96991      1.72403        -0.000182     -0.000285     -0.002865
      3.15096      4.94801      8.64429        -0.011878      0.001778     -0.003659
      3.16315      4.97304     15.53857         0.009612     -0.000024      0.004278
      1.62174      3.30027      5.14527         0.006795      0.001721     -0.008143
      1.62393      3.30562     12.06745         0.006113      0.000103     -0.002585
      1.63011      3.31924     18.96706        -0.007009     -0.003816      0.000597
      4.17071      8.22766      4.20496         0.025896      0.006060      0.008100
     -4.77155      8.27172     13.45947        -0.003145      0.001055     -0.008124
      0.05008      0.00254     20.26760         0.002705     -0.002567     -0.007385
      0.32895      0.01844      2.72943        -0.035412     -0.000662      0.015933
      4.71296      8.26860      7.23860        -0.001131     -0.002156     -0.000924
     -4.77066      8.27049     16.68978         0.004333      0.000615      0.003203
 -----------------------------------------------------------------------------------
    total drift:                                0.004027     -0.003685     -0.007213


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63332852 eV

  energy  without entropy=     -934.63332852  energy(sigma->0) =     -934.63332852
 
 d Force = 0.5790376E-03[ 0.282E-03, 0.876E-03]  d Energy = 0.5795027E-03-0.465E-06
 d Force = 0.1376676E+00[ 0.136E+00, 0.140E+00]  d Ewald  = 0.1376673E+00 0.343E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.20048      0.55712     -0.15855
      0.55712    -44.01406     -0.01420
     -0.15855     -0.01420    -46.03506
  FORCES: max atom, RMS     0.038837    0.013468
  FORCE total and by dimension    0.154735    0.035412
  Stress total and by dimension   79.278121   47.200481
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.462E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4860
 eigenvalue spectrum of G is  0.4494  2.5226


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


    WAVPRE:  cpu time    0.02: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61315.09 KBytes
  max/ min on nodes  :       5743.34       4783.60

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.20: real time    9.25


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.90: real time    1.90
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.98: real time    1.99

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.4313037E-03  (-0.1926403E-01)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8606373 magnetization 

 Broyden mixing:
  rms(total) = 0.12340E-01    rms(broyden)= 0.12301E-01
  rms(prec ) = 0.12594E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.88823448
  -Hartree energ DENC   =    -17284.02190169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55100705
  PAW double counting   =    101739.67484054  -101735.94893755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64793672
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63376047 eV

  energy without entropy =     -934.63376047  energy(sigma->0) =     -934.63376047


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4563627E-03  (-0.5880313E-03)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8606412 magnetization 

 Broyden mixing:
  rms(total) = 0.44212E-02    rms(broyden)= 0.44042E-02
  rms(prec ) = 0.46591E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9475
  0.9475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.88823448
  -Hartree energ DENC   =    -17284.02756191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55047279
  PAW double counting   =    101738.79235069  -101735.06722090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64142541
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63421683 eV

  energy without entropy =     -934.63421683  energy(sigma->0) =     -934.63421683


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.97: real time    0.97
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  5429
 total energy-change (2. order) : 0.5849238E-04  (-0.2155952E-04)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8605533 magnetization 

 Broyden mixing:
  rms(total) = 0.29320E-02    rms(broyden)= 0.29295E-02
  rms(prec ) = 0.30902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6111
  1.1010  2.1211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.88823448
  -Hartree energ DENC   =    -17284.04158224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55094687
  PAW double counting   =    101738.64343419  -101734.91831182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.62781324
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63415834 eV

  energy without entropy =     -934.63415834  energy(sigma->0) =     -934.63415834


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    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  :  4312
 total energy-change (2. order) : 0.9295807E-05  (-0.1790635E-04)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604767 magnetization 

 Broyden mixing:
  rms(total) = 0.12471E-02    rms(broyden)= 0.12457E-02
  rms(prec ) = 0.13292E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2434
  2.0739  1.0579  0.5985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.88823448
  -Hartree energ DENC   =    -17284.05503062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55120268
  PAW double counting   =    101738.43460322  -101734.70882167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61527057
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63414904 eV

  energy without entropy =     -934.63414904  energy(sigma->0) =     -934.63414904


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.96: real time    0.97
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  5341
 total energy-change (2. order) : 0.4918664E-05  (-0.8874387E-06)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604643 magnetization 

 Broyden mixing:
  rms(total) = 0.79372E-03    rms(broyden)= 0.79365E-03
  rms(prec ) = 0.84828E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4118
  2.0295  0.9064  1.3557  1.3557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.88823448
  -Hartree energ DENC   =    -17284.05488904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55117404
  PAW double counting   =    101738.42593546  -101734.70007401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61545848
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63414412 eV

  energy without entropy =     -934.63414412  energy(sigma->0) =     -934.63414412


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4166
 total energy-change (2. order) :-0.1659064E-06  (-0.2841663E-05)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604885 magnetization 

 Broyden mixing:
  rms(total) = 0.53490E-03    rms(broyden)= 0.53422E-03
  rms(prec ) = 0.57281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3042
  2.3270  1.1581  1.1417  0.9471  0.9471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.88823448
  -Hartree energ DENC   =    -17284.05413169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55108800
  PAW double counting   =    101738.40534305  -101734.67914460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61646695
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63414429 eV

  energy without entropy =     -934.63414429  energy(sigma->0) =     -934.63414429


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.59: real time    0.59
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.09

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.9576033E-06  (-0.2698892E-06)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604885 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.88823448
  -Hartree energ DENC   =    -17284.05553033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55115242
  PAW double counting   =    101738.40698521  -101734.68075240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61516614
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63414333 eV

  energy without entropy =     -934.63414333  energy(sigma->0) =     -934.63414333


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




 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 -71.4954       2 -71.4750       3 -71.4849       4 -71.5039       5 -71.4765
       6 -71.4786       7 -71.5206       8 -71.5035       9 -71.4839      10 -71.5415
      11 -71.4674      12 -71.4915      13 -71.5108      14 -71.5291      15 -71.4815
      16 -71.5237      17 -71.4652      18 -71.5035      19 -71.5264      20 -71.4964
      21 -71.4827      22 -71.4918      23 -71.4886      24 -71.4521      25 -71.5100
      26 -71.4863      27 -71.4976      28 -71.4971      29 -71.5026      30 -71.4512
      31 -71.4960      32 -71.4813      33 -71.5049      34 -71.4842      35 -71.5098
      36 -71.4516      37 -71.7369      38 -71.7309      39 -71.7017      40 -71.7589
      41 -71.7269      42 -71.7037      43 -71.7266      44 -71.7509      45 -71.6987
      46 -71.7385      47 -71.7253      48 -71.7131      49 -71.6975      50 -71.7504
      51 -71.6965      52 -71.7037      53 -71.7300      54 -71.7052      55 -71.6946
      56 -71.7103      57 -71.6910      58 -71.6915      59 -71.6970      60 -71.6871
      61 -71.7340      62 -71.7025      63 -71.6922      64 -71.7782      65 -71.6924
      66 -71.6893      67 -71.7203      68 -71.7041      69 -71.6903      70 -71.7558
      71 -71.6882      72 -71.6899      73 -71.2594      74 -71.0322      75 -71.2193
      76 -71.3299      77 -71.0648      78 -71.1045      79 -44.6403      80 -44.6157
      81 -44.6007      82 -44.6962      83 -44.5971      84 -44.6108      85 -44.6730
      86 -44.6096      87 -44.6092      88 -44.7491      89 -44.6128      90 -44.5931
      91 -44.6112      92 -44.6289      93 -44.6011      94 -44.6419      95 -44.5970
      96 -44.6196      97 -44.8584      98 -44.9587      99 -44.9149     100 -44.9841
     101 -44.8289     102 -44.8481     103 -44.8450     104 -44.8432     105 -44.8699
     106 -44.8742     107 -44.8483     108 -44.7675     109 -86.5456     110 -86.5551
     111 -86.5276     112 -86.5595     113 -86.5464     114 -86.5358     115 -86.5669
     116 -86.5543     117 -86.5278     118 -86.5909     119 -86.5390     120 -86.5398
     121 -86.5566     122 -86.5672     123 -86.5280     124 -86.5728     125 -86.5376
     126 -86.5467     127 -36.2147     128 -35.7057     129 -35.7224     130 -36.0815
     131 -35.5973     132 -35.9739
 
 
 
 E-fermi :   2.0622     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0893      2.00000
      2     -36.0642      2.00000
      3     -36.0259      2.00000
      4     -35.9933      2.00000
      5     -35.9884      2.00000
      6     -35.9805      2.00000
      7     -35.9702      2.00000
      8     -35.9684      2.00000
      9     -35.9654      2.00000
     10     -35.9571      2.00000
     11     -35.9440      2.00000
     12     -35.8923      2.00000
     13     -35.8648      2.00000
     14     -35.8239      2.00000
     15     -35.7942      2.00000
     16     -35.7717      2.00000
     17     -35.7672      2.00000
     18     -35.7501      2.00000
     19     -35.7425      2.00000
     20     -35.7399      2.00000
     21     -35.7375      2.00000
     22     -35.7346      2.00000
     23     -35.7342      2.00000
     24     -35.7330      2.00000
     25     -35.7327      2.00000
     26     -35.7267      2.00000
     27     -35.7253      2.00000
     28     -35.7206      2.00000
     29     -35.7187      2.00000
     30     -35.7179      2.00000
     31     -18.3237      2.00000
     32     -18.2987      2.00000
     33     -18.2942      2.00000
     34     -18.2892      2.00000
     35     -18.2725      2.00000
     36     -18.2584      2.00000
     37     -18.2532      2.00000
     38     -18.2484      2.00000
     39     -18.2433      2.00000
     40     -18.2228      2.00000
     41     -18.2171      2.00000
     42     -18.1705      2.00000
     43     -18.1655      2.00000
     44     -18.1596      2.00000
     45     -18.1537      2.00000
     46     -18.1454      2.00000
     47     -18.0730      2.00000
     48     -18.0618      2.00000
     49     -17.5653      2.00000
     50     -17.4487      2.00000
     51     -17.4451      2.00000
     52     -17.3124      2.00000
     53     -17.2907      2.00000
     54     -17.2721      2.00000
     55     -17.2568      2.00000
     56     -17.2526      2.00000
     57     -17.2356      2.00000
     58     -17.2315      2.00000
     59     -17.2250      2.00000
     60     -17.2234      2.00000
     61     -17.2127      2.00000
     62     -17.1868      2.00000
     63     -17.1829      2.00000
     64     -17.1816      2.00000
     65     -17.1779      2.00000
     66     -17.1739      2.00000
     67     -17.1609      2.00000
     68     -17.1431      2.00000
     69     -17.1269      2.00000
     70     -17.1135      2.00000
     71     -17.1090      2.00000
     72     -17.1036      2.00000
     73     -17.0959      2.00000
     74     -17.0861      2.00000
     75     -17.0835      2.00000
     76     -17.0791      2.00000
     77     -17.0745      2.00000
     78     -17.0725      2.00000
     79     -17.0717      2.00000
     80     -17.0584      2.00000
     81     -17.0580      2.00000
     82     -17.0462      2.00000
     83     -17.0400      2.00000
     84     -17.0364      2.00000
     85     -17.0344      2.00000
     86     -17.0289      2.00000
     87     -17.0261      2.00000
     88     -17.0037      2.00000
     89     -16.9894      2.00000
     90     -16.9651      2.00000
     91     -16.9626      2.00000
     92     -16.9548      2.00000
     93     -16.9488      2.00000
     94     -16.9414      2.00000
     95     -16.9370      2.00000
     96     -16.9118      2.00000
     97     -16.9059      2.00000
     98     -16.8992      2.00000
     99     -16.8948      2.00000
    100     -16.8935      2.00000
    101     -16.8897      2.00000
    102     -16.8848      2.00000
    103     -16.8802      2.00000
    104     -16.8764      2.00000
    105     -16.8743      2.00000
    106     -16.8720      2.00000
    107     -16.8692      2.00000
    108     -16.8613      2.00000
    109     -16.8563      2.00000
    110     -16.8549      2.00000
    111     -16.8469      2.00000
    112     -16.8420      2.00000
    113     -16.8378      2.00000
    114     -16.8369      2.00000
    115     -16.8310      2.00000
    116     -16.8097      2.00000
    117     -16.8051      2.00000
    118     -16.7939      2.00000
    119     -16.7878      2.00000
    120     -16.7821      2.00000
    121     -16.7803      2.00000
    122     -16.7394      2.00000
    123     -16.7323      2.00000
    124     -16.7062      2.00000
    125     -16.6956      2.00000
    126     -16.6921      2.00000
    127     -16.6902      2.00000
    128     -16.6892      2.00000
    129     -16.6861      2.00000
    130     -16.6822      2.00000
    131     -16.6466      2.00000
    132     -16.6422      2.00000
    133     -16.6390      2.00000
    134     -16.6322      2.00000
    135     -16.6109      2.00000
    136     -16.6103      2.00000
    137     -16.5982      2.00000
    138     -16.5962      2.00000
    139     -15.5869      2.00000
    140     -15.4474      2.00000
    141     -15.4388      2.00000
    142     -15.4354      2.00000
    143     -15.4264      2.00000
    144     -15.3874      2.00000
    145     -15.3843      2.00000
    146     -15.3769      2.00000
    147     -15.3723      2.00000
    148     -15.3636      2.00000
    149     -15.3551      2.00000
    150     -15.3443      2.00000
    151     -15.3201      2.00000
    152     -15.3173      2.00000
    153     -15.3112      2.00000
    154     -15.3088      2.00000
    155     -15.2608      2.00000
    156     -15.2415      2.00000
    157     -15.2376      2.00000
    158     -15.2352      2.00000
    159     -15.2279      2.00000
    160     -15.2267      2.00000
    161     -15.2199      2.00000
    162     -15.2059      2.00000
    163     -15.2047      2.00000
    164     -15.1920      2.00000
    165     -15.1886      2.00000
    166     -15.1855      2.00000
    167     -15.1815      2.00000
    168     -15.1762      2.00000
    169     -15.1698      2.00000
    170     -15.1673      2.00000
    171     -15.1627      2.00000
    172     -15.1533      2.00000
    173     -15.1428      2.00000
    174     -15.1400      2.00000
    175     -15.1215      2.00000
    176     -15.0949      2.00000
    177     -15.0932      2.00000
    178     -15.0906      2.00000
    179     -15.0879      2.00000
    180     -15.0843      2.00000
    181     -15.0801      2.00000
    182     -15.0558      2.00000
    183     -15.0544      2.00000
    184     -15.0453      2.00000
    185     -15.0405      2.00000
    186     -15.0358      2.00000
    187     -15.0323      2.00000
    188     -15.0155      2.00000
    189     -15.0105      2.00000
    190     -14.9551      2.00000
    191     -14.9507      2.00000
    192     -14.9480      2.00000
    193     -14.9334      2.00000
    194     -14.8060      2.00000
    195     -14.7858      2.00000
    196     -14.6611      2.00000
    197     -14.6348      2.00000
    198     -14.5981      2.00000
    199      -5.3287      2.00000
    200      -5.1809      2.00000
    201      -5.1788      2.00000
    202      -5.0029      2.00000
    203      -4.9983      2.00000
    204      -4.9323      2.00000
    205      -4.9277      2.00000
    206      -4.9114      2.00000
    207      -4.9095      2.00000
    208      -4.9028      2.00000
    209      -4.8968      2.00000
    210      -4.8535      2.00000
    211      -4.8433      2.00000
    212      -4.8284      2.00000
    213      -4.8235      2.00000
    214      -4.8229      2.00000
    215      -4.8128      2.00000
    216      -4.8097      2.00000
    217      -3.2813      2.00000
    218      -3.1297      2.00000
    219      -3.0820      2.00000
    220      -3.0740      2.00000
    221      -3.0426      2.00000
    222      -3.0251      2.00000
    223      -3.0186      2.00000
    224      -3.0152      2.00000
    225      -3.0100      2.00000
    226      -2.9923      2.00000
    227      -2.9889      2.00000
    228      -2.9840      2.00000
    229      -2.9829      2.00000
    230      -2.9793      2.00000
    231      -2.9752      2.00000
    232      -2.9363      2.00000
    233      -2.9311      2.00000
    234      -2.9245      2.00000
    235      -2.8694      2.00000
    236      -2.8593      2.00000
    237      -2.8063      2.00000
    238      -2.7824      2.00000
    239      -2.7735      2.00000
    240      -2.7463      2.00000
    241      -2.7440      2.00000
    242      -2.7264      2.00000
    243      -2.6899      2.00000
    244      -2.6524      2.00000
    245      -2.6447      2.00000
    246      -2.6438      2.00000
    247      -2.6394      2.00000
    248      -2.6302      2.00000
    249      -2.6142      2.00000
    250      -2.6015      2.00000
    251      -2.5734      2.00000
    252      -2.5584      2.00000
    253      -2.5520      2.00000
    254      -2.5478      2.00000
    255      -2.5432      2.00000
    256      -2.5419      2.00000
    257      -2.5062      2.00000
    258      -2.4812      2.00000
    259      -2.4725      2.00000
    260      -2.4688      2.00000
    261      -2.4609      2.00000
    262      -2.4584      2.00000
    263      -2.4439      2.00000
    264      -2.4252      2.00000
    265      -2.4242      2.00000
    266      -2.4186      2.00000
    267      -2.4111      2.00000
    268      -2.4105      2.00000
    269      -2.4043      2.00000
    270      -2.3574      2.00000
    271      -2.3337      2.00000
    272      -2.3307      2.00000
    273      -2.3012      2.00000
    274      -2.0349      2.00000
    275      -1.9050      2.00000
    276      -1.7400      2.00000
    277      -1.1085      2.00000
    278      -1.0913      2.00000
    279      -1.0826      2.00000
    280      -1.0583      2.00000
    281      -1.0420      2.00000
    282      -1.0093      2.00000
    283      -0.8888      2.00000
    284      -0.8728      2.00000
    285      -0.8693      2.00000
    286      -0.8587      2.00000
    287      -0.7940      2.00000
    288      -0.7849      2.00000
    289      -0.7469      2.00000
    290      -0.7362      2.00000
    291      -0.7178      2.00000
    292      -0.6923      2.00000
    293      -0.6873      2.00000
    294      -0.6852      2.00000
    295      -0.6731      2.00000
    296      -0.6650      2.00000
    297      -0.6488      2.00000
    298      -0.6136      2.00000
    299      -0.5309      2.00000
    300      -0.5186      2.00000
    301      -0.5156      2.00000
    302      -0.5058      2.00000
    303      -0.5051      2.00000
    304      -0.4977      2.00000
    305      -0.4933      2.00000
    306      -0.4719      2.00000
    307      -0.4639      2.00000
    308      -0.4617      2.00000
    309      -0.4523      2.00000
    310      -0.4455      2.00000
    311      -0.4354      2.00000
    312      -0.4024      2.00000
    313      -0.3985      2.00000
    314      -0.3911      2.00000
    315      -0.3805      2.00000
    316      -0.3598      2.00000
    317      -0.3511      2.00000
    318      -0.3471      2.00000
    319      -0.3351      2.00000
    320      -0.3241      2.00000
    321      -0.3131      2.00000
    322      -0.2989      2.00000
    323      -0.2952      2.00000
    324      -0.2787      2.00000
    325      -0.2701      2.00000
    326      -0.2617      2.00000
    327      -0.2607      2.00000
    328      -0.2469      2.00000
    329      -0.0614      2.00000
    330      -0.0585      2.00000
    331       0.0069      2.00000
    332       0.0168      2.00000
    333       0.0395      2.00000
    334       0.0430      2.00000
    335       0.0462      2.00000
    336       0.0492      2.00000
    337       0.0523      2.00000
    338       0.0997      2.00000
    339       0.1054      2.00000
    340       0.1167      2.00000
    341       0.1230      2.00000
    342       0.1295      2.00000
    343       0.1375      2.00000
    344       0.1735      2.00000
    345       0.1843      2.00000
    346       0.1901      2.00000
    347       0.1920      2.00000
    348       0.1961      2.00000
    349       0.2040      2.00000
    350       0.2061      2.00000
    351       0.2394      2.00000
    352       0.2462      2.00000
    353       0.2561      2.00000
    354       0.2628      2.00000
    355       0.2764      2.00000
    356       0.2808      2.00000
    357       0.2924      2.00000
    358       0.2950      2.00000
    359       0.3754      2.00000
    360       0.3897      2.00000
    361       0.4084      2.00000
    362       0.4149      2.00000
    363       0.4225      2.00000
    364       0.4573      2.00000
    365       0.4730      2.00000
    366       0.6860      2.00000
    367       0.8723      2.00000
    368       0.8947      2.00000
    369       0.9261      2.00000
    370       0.9451      2.00000
    371       0.9510      2.00000
    372       0.9621      2.00000
    373       0.9817      2.00000
    374       0.9933      2.00000
    375       0.9947      2.00000
    376       0.9988      2.00000
    377       1.0267      2.00000
    378       1.0401      2.00000
    379       1.0641      2.00000
    380       1.1275      2.00000
    381       1.1323      2.00000
    382       1.1907      2.00000
    383       1.1966      2.00000
    384       1.2050      2.00000
    385       1.2407      2.00000
    386       1.2421      2.00000
    387       1.2491      2.00000
    388       1.2523      2.00000
    389       1.2563      2.00000
    390       1.2595      2.00000
    391       1.2679      2.00000
    392       1.2707      2.00000
    393       1.2959      2.00000
    394       1.3005      2.00000
    395       1.3084      2.00000
    396       1.3089      2.00000
    397       1.3220      2.00000
    398       1.3396      2.00000
    399       1.3628      2.00000
    400       1.3777      2.00000
    401       1.3840      2.00000
    402       1.3978      2.00000
    403       1.4094      2.00000
    404       1.4266      2.00000
    405       1.4301      2.00000
    406       1.4425      2.00000
    407       1.4579      2.00000
    408       1.4865      2.00000
    409       1.4906      2.00000
    410       1.5328      2.00000
    411       1.5380      2.00000
    412       1.5400      2.00000
    413       1.5696      2.00000
    414       1.5704      2.00000
    415       1.6324      2.00000
    416       1.6354      2.00000
    417       1.6449      2.00000
    418       1.6545      2.00000
    419       1.6593      2.00000
    420       1.6813      2.00000
    421       1.6879      2.00000
    422       1.6890      2.00000
    423       1.6986      2.00000
    424       1.7089      2.00000
    425       1.7173      2.00000
    426       1.7288      2.00000
    427       1.7373      2.00000
    428       1.7435      2.00000
    429       1.7674      2.00000
    430       1.7839      2.00000
    431       1.8021      2.00000
    432       1.8065      2.00000
    433       7.1185      0.00000
    434       7.7071      0.00000
    435       7.8081      0.00000
    436       8.1709      0.00000
    437       8.3852      0.00000
    438       8.4670      0.00000
    439       8.4931      0.00000
    440       8.5180      0.00000
    441       8.5367      0.00000
    442       8.5613      0.00000
    443       8.5650      0.00000
    444       8.5767      0.00000
    445       8.5857      0.00000
    446       8.5960      0.00000
    447       8.6356      0.00000
    448       8.6551      0.00000
    449       8.6712      0.00000
    450       8.6943      0.00000
    451       8.7220      0.00000
    452       8.7263      0.00000
    453       8.7357      0.00000
    454       8.7416      0.00000
    455       8.7878      0.00000
    456       8.8017      0.00000
    457       8.8890      0.00000
    458       8.9249      0.00000
    459       8.9329      0.00000
    460       8.9790      0.00000
    461       9.0168      0.00000
    462       9.0334      0.00000
    463       9.0365      0.00000
    464       9.0506      0.00000
    465       9.0552      0.00000
    466       9.0636      0.00000
    467       9.0749      0.00000
    468       9.0829      0.00000
    469       9.0900      0.00000
    470       9.1265      0.00000
    471       9.1371      0.00000
    472       9.1597      0.00000
    473       9.1908      0.00000
    474       9.2008      0.00000
    475       9.2197      0.00000
    476       9.2353      0.00000
    477       9.2421      0.00000
    478       9.2448      0.00000
    479       9.2583      0.00000
    480       9.2605      0.00000
    481       9.2649      0.00000
    482       9.2793      0.00000
    483       9.2842      0.00000
    484       9.2950      0.00000
    485       9.3268      0.00000
    486       9.3379      0.00000
    487       9.3577      0.00000
    488       9.3713      0.00000
    489       9.3803      0.00000
    490       9.4691      0.00000
    491       9.4924      0.00000
    492       9.5004      0.00000
    493       9.5059      0.00000
    494       9.5220      0.00000
    495       9.5276      0.00000
    496       9.5354      0.00000
    497       9.5397      0.00000
    498       9.5508      0.00000
    499       9.5560      0.00000
    500       9.5666      0.00000
    501       9.5720      0.00000
    502       9.5783      0.00000
    503       9.5901      0.00000
    504       9.5955      0.00000
    505       9.6102      0.00000
    506       9.6144      0.00000
    507       9.6382      0.00000
    508       9.6475      0.00000
    509       9.6620      0.00000
    510       9.6688      0.00000
    511       9.6779      0.00000
    512       9.6792      0.00000
    513       9.6976      0.00000
    514       9.7047      0.00000
    515       9.7112      0.00000
    516       9.7317      0.00000
    517       9.7404      0.00000
    518       9.7547      0.00000
    519       9.7967      0.00000
    520       9.8079      0.00000
    521       9.8177      0.00000
    522       9.8496      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0893      2.00000
      2     -36.0642      2.00000
      3     -36.0259      2.00000
      4     -35.9933      2.00000
      5     -35.9884      2.00000
      6     -35.9805      2.00000
      7     -35.9702      2.00000
      8     -35.9684      2.00000
      9     -35.9654      2.00000
     10     -35.9571      2.00000
     11     -35.9440      2.00000
     12     -35.8923      2.00000
     13     -35.8648      2.00000
     14     -35.8239      2.00000
     15     -35.7942      2.00000
     16     -35.7717      2.00000
     17     -35.7672      2.00000
     18     -35.7501      2.00000
     19     -35.7425      2.00000
     20     -35.7399      2.00000
     21     -35.7376      2.00000
     22     -35.7347      2.00000
     23     -35.7342      2.00000
     24     -35.7330      2.00000
     25     -35.7327      2.00000
     26     -35.7267      2.00000
     27     -35.7252      2.00000
     28     -35.7206      2.00000
     29     -35.7187      2.00000
     30     -35.7179      2.00000
     31     -18.3206      2.00000
     32     -18.3038      2.00000
     33     -18.2928      2.00000
     34     -18.2886      2.00000
     35     -18.2807      2.00000
     36     -18.2771      2.00000
     37     -18.2588      2.00000
     38     -18.2496      2.00000
     39     -18.2355      2.00000
     40     -18.2268      2.00000
     41     -18.2173      2.00000
     42     -18.2052      2.00000
     43     -18.1637      2.00000
     44     -18.1620      2.00000
     45     -18.1259      2.00000
     46     -18.1223      2.00000
     47     -18.1170      2.00000
     48     -18.0243      2.00000
     49     -17.4206      2.00000
     50     -17.3962      2.00000
     51     -17.3683      2.00000
     52     -17.3661      2.00000
     53     -17.3488      2.00000
     54     -17.3422      2.00000
     55     -17.2824      2.00000
     56     -17.2538      2.00000
     57     -17.2434      2.00000
     58     -17.2276      2.00000
     59     -17.2241      2.00000
     60     -17.2233      2.00000
     61     -17.2100      2.00000
     62     -17.2023      2.00000
     63     -17.1934      2.00000
     64     -17.1802      2.00000
     65     -17.1716      2.00000
     66     -17.1615      2.00000
     67     -17.1548      2.00000
     68     -17.1492      2.00000
     69     -17.1414      2.00000
     70     -17.1312      2.00000
     71     -17.1238      2.00000
     72     -17.1208      2.00000
     73     -17.1113      2.00000
     74     -17.1082      2.00000
     75     -17.1020      2.00000
     76     -17.0888      2.00000
     77     -17.0774      2.00000
     78     -17.0582      2.00000
     79     -17.0573      2.00000
     80     -17.0528      2.00000
     81     -17.0453      2.00000
     82     -17.0422      2.00000
     83     -17.0373      2.00000
     84     -17.0351      2.00000
     85     -17.0178      2.00000
     86     -17.0159      2.00000
     87     -17.0026      2.00000
     88     -16.9938      2.00000
     89     -16.9891      2.00000
     90     -16.9746      2.00000
     91     -16.9639      2.00000
     92     -16.9512      2.00000
     93     -16.9396      2.00000
     94     -16.9368      2.00000
     95     -16.9234      2.00000
     96     -16.9210      2.00000
     97     -16.9145      2.00000
     98     -16.9098      2.00000
     99     -16.9009      2.00000
    100     -16.8967      2.00000
    101     -16.8901      2.00000
    102     -16.8866      2.00000
    103     -16.8863      2.00000
    104     -16.8854      2.00000
    105     -16.8703      2.00000
    106     -16.8672      2.00000
    107     -16.8636      2.00000
    108     -16.8613      2.00000
    109     -16.8578      2.00000
    110     -16.8515      2.00000
    111     -16.8453      2.00000
    112     -16.8423      2.00000
    113     -16.8351      2.00000
    114     -16.8280      2.00000
    115     -16.8252      2.00000
    116     -16.8051      2.00000
    117     -16.7977      2.00000
    118     -16.7947      2.00000
    119     -16.7894      2.00000
    120     -16.7847      2.00000
    121     -16.7823      2.00000
    122     -16.7634      2.00000
    123     -16.7402      2.00000
    124     -16.7309      2.00000
    125     -16.7160      2.00000
    126     -16.7114      2.00000
    127     -16.6889      2.00000
    128     -16.6782      2.00000
    129     -16.6619      2.00000
    130     -16.6592      2.00000
    131     -16.6448      2.00000
    132     -16.6353      2.00000
    133     -16.6263      2.00000
    134     -16.6251      2.00000
    135     -16.6203      2.00000
    136     -16.6194      2.00000
    137     -16.6018      2.00000
    138     -16.5998      2.00000
    139     -15.5178      2.00000
    140     -15.4822      2.00000
    141     -15.4310      2.00000
    142     -15.4251      2.00000
    143     -15.4200      2.00000
    144     -15.4176      2.00000
    145     -15.3846      2.00000
    146     -15.3837      2.00000
    147     -15.3721      2.00000
    148     -15.3539      2.00000
    149     -15.3498      2.00000
    150     -15.3434      2.00000
    151     -15.3413      2.00000
    152     -15.3263      2.00000
    153     -15.3164      2.00000
    154     -15.3103      2.00000
    155     -15.3058      2.00000
    156     -15.3015      2.00000
    157     -15.2618      2.00000
    158     -15.2576      2.00000
    159     -15.2518      2.00000
    160     -15.2513      2.00000
    161     -15.2180      2.00000
    162     -15.2165      2.00000
    163     -15.2085      2.00000
    164     -15.2066      2.00000
    165     -15.2009      2.00000
    166     -15.1946      2.00000
    167     -15.1800      2.00000
    168     -15.1762      2.00000
    169     -15.1658      2.00000
    170     -15.1612      2.00000
    171     -15.1338      2.00000
    172     -15.1259      2.00000
    173     -15.1153      2.00000
    174     -15.1107      2.00000
    175     -15.1052      2.00000
    176     -15.0897      2.00000
    177     -15.0841      2.00000
    178     -15.0783      2.00000
    179     -15.0739      2.00000
    180     -15.0684      2.00000
    181     -15.0659      2.00000
    182     -15.0613      2.00000
    183     -15.0574      2.00000
    184     -15.0493      2.00000
    185     -15.0460      2.00000
    186     -15.0395      2.00000
    187     -15.0369      2.00000
    188     -15.0024      2.00000
    189     -14.9971      2.00000
    190     -14.9723      2.00000
    191     -14.9524      2.00000
    192     -14.9436      2.00000
    193     -14.9040      2.00000
    194     -14.7892      2.00000
    195     -14.7735      2.00000
    196     -14.6600      2.00000
    197     -14.6328      2.00000
    198     -14.5956      2.00000
    199      -5.1926      2.00000
    200      -5.1264      2.00000
    201      -5.0830      2.00000
    202      -5.0766      2.00000
    203      -5.0092      2.00000
    204      -5.0048      2.00000
    205      -4.9957      2.00000
    206      -4.9351      2.00000
    207      -4.9278      2.00000
    208      -4.9222      2.00000
    209      -4.9190      2.00000
    210      -4.9031      2.00000
    211      -4.8452      2.00000
    212      -4.8433      2.00000
    213      -4.8216      2.00000
    214      -4.7910      2.00000
    215      -4.7871      2.00000
    216      -4.7376      2.00000
    217      -3.3116      2.00000
    218      -3.2614      2.00000
    219      -3.2502      2.00000
    220      -3.2215      2.00000
    221      -3.2102      2.00000
    222      -3.1924      2.00000
    223      -3.1885      2.00000
    224      -3.0152      2.00000
    225      -2.9987      2.00000
    226      -2.9800      2.00000
    227      -2.9706      2.00000
    228      -2.9617      2.00000
    229      -2.9527      2.00000
    230      -2.9350      2.00000
    231      -2.8931      2.00000
    232      -2.8851      2.00000
    233      -2.8764      2.00000
    234      -2.8654      2.00000
    235      -2.8633      2.00000
    236      -2.8511      2.00000
    237      -2.8436      2.00000
    238      -2.8211      2.00000
    239      -2.8103      2.00000
    240      -2.8013      2.00000
    241      -2.7893      2.00000
    242      -2.7882      2.00000
    243      -2.7393      2.00000
    244      -2.7229      2.00000
    245      -2.6679      2.00000
    246      -2.6480      2.00000
    247      -2.6415      2.00000
    248      -2.6189      2.00000
    249      -2.6150      2.00000
    250      -2.6125      2.00000
    251      -2.5885      2.00000
    252      -2.5772      2.00000
    253      -2.5592      2.00000
    254      -2.5363      2.00000
    255      -2.4871      2.00000
    256      -2.4710      2.00000
    257      -2.4565      2.00000
    258      -2.4498      2.00000
    259      -2.4433      2.00000
    260      -2.4334      2.00000
    261      -2.4291      2.00000
    262      -2.4175      2.00000
    263      -2.4155      2.00000
    264      -2.3798      2.00000
    265      -2.3710      2.00000
    266      -2.3522      2.00000
    267      -2.3395      2.00000
    268      -2.3346      2.00000
    269      -2.3284      2.00000
    270      -2.3180      2.00000
    271      -2.2825      2.00000
    272      -2.2583      2.00000
    273      -2.2183      2.00000
    274      -2.0349      2.00000
    275      -1.8995      2.00000
    276      -1.7176      2.00000
    277      -1.0568      2.00000
    278      -0.9885      2.00000
    279      -0.9829      2.00000
    280      -0.9825      2.00000
    281      -0.9774      2.00000
    282      -0.9674      2.00000
    283      -0.9482      2.00000
    284      -0.8416      2.00000
    285      -0.8409      2.00000
    286      -0.8251      2.00000
    287      -0.8002      2.00000
    288      -0.7942      2.00000
    289      -0.7888      2.00000
    290      -0.7762      2.00000
    291      -0.7547      2.00000
    292      -0.6700      2.00000
    293      -0.6670      2.00000
    294      -0.6180      2.00000
    295      -0.6132      2.00000
    296      -0.5861      2.00000
    297      -0.5738      2.00000
    298      -0.5711      2.00000
    299      -0.5561      2.00000
    300      -0.5528      2.00000
    301      -0.5522      2.00000
    302      -0.5492      2.00000
    303      -0.5340      2.00000
    304      -0.4946      2.00000
    305      -0.4912      2.00000
    306      -0.4819      2.00000
    307      -0.4741      2.00000
    308      -0.4700      2.00000
    309      -0.4574      2.00000
    310      -0.4501      2.00000
    311      -0.4452      2.00000
    312      -0.4388      2.00000
    313      -0.4049      2.00000
    314      -0.3944      2.00000
    315      -0.3915      2.00000
    316      -0.3543      2.00000
    317      -0.3476      2.00000
    318      -0.3275      2.00000
    319      -0.3232      2.00000
    320      -0.3147      2.00000
    321      -0.3078      2.00000
    322      -0.2975      2.00000
    323      -0.2747      2.00000
    324      -0.2537      2.00000
    325      -0.2488      2.00000
    326      -0.2457      2.00000
    327      -0.2153      2.00000
    328      -0.1940      2.00000
    329      -0.1908      2.00000
    330      -0.1472      2.00000
    331      -0.1066      2.00000
    332      -0.0895      2.00000
    333      -0.0529      2.00000
    334      -0.0514      2.00000
    335      -0.0396      2.00000
    336      -0.0336      2.00000
    337       0.0326      2.00000
    338       0.0481      2.00000
    339       0.0689      2.00000
    340       0.0935      2.00000
    341       0.1031      2.00000
    342       0.1073      2.00000
    343       0.1412      2.00000
    344       0.1448      2.00000
    345       0.1599      2.00000
    346       0.1726      2.00000
    347       0.1741      2.00000
    348       0.1878      2.00000
    349       0.2131      2.00000
    350       0.2166      2.00000
    351       0.2289      2.00000
    352       0.2347      2.00000
    353       0.2784      2.00000
    354       0.3074      2.00000
    355       0.3227      2.00000
    356       0.3306      2.00000
    357       0.3344      2.00000
    358       0.4241      2.00000
    359       0.4323      2.00000
    360       0.4467      2.00000
    361       0.4814      2.00000
    362       0.4872      2.00000
    363       0.5013      2.00000
    364       0.5088      2.00000
    365       0.5194      2.00000
    366       0.5703      2.00000
    367       0.8385      2.00000
    368       0.8867      2.00000
    369       0.9097      2.00000
    370       0.9312      2.00000
    371       0.9454      2.00000
    372       0.9701      2.00000
    373       1.0080      2.00000
    374       1.0348      2.00000
    375       1.0507      2.00000
    376       1.0855      2.00000
    377       1.0961      2.00000
    378       1.0984      2.00000
    379       1.1241      2.00000
    380       1.1393      2.00000
    381       1.1598      2.00000
    382       1.1730      2.00000
    383       1.1825      2.00000
    384       1.1993      2.00000
    385       1.2082      2.00000
    386       1.2131      2.00000
    387       1.2264      2.00000
    388       1.2335      2.00000
    389       1.2466      2.00000
    390       1.2618      2.00000
    391       1.2675      2.00000
    392       1.2788      2.00000
    393       1.2906      2.00000
    394       1.3057      2.00000
    395       1.3161      2.00000
    396       1.3221      2.00000
    397       1.3436      2.00000
    398       1.3474      2.00000
    399       1.3552      2.00000
    400       1.3686      2.00000
    401       1.3787      2.00000
    402       1.3841      2.00000
    403       1.4079      2.00000
    404       1.4164      2.00000
    405       1.4352      2.00000
    406       1.4427      2.00000
    407       1.4671      2.00000
    408       1.4764      2.00000
    409       1.4826      2.00000
    410       1.4926      2.00000
    411       1.5045      2.00000
    412       1.5175      2.00000
    413       1.5392      2.00000
    414       1.5452      2.00000
    415       1.5554      2.00000
    416       1.5647      2.00000
    417       1.5768      2.00000
    418       1.5815      2.00000
    419       1.5868      2.00000
    420       1.6002      2.00000
    421       1.6143      2.00000
    422       1.6337      2.00000
    423       1.6364      2.00000
    424       1.6722      2.00000
    425       1.6746      2.00000
    426       1.7358      2.00000
    427       1.7653      2.00000
    428       1.7753      2.00000
    429       1.7911      2.00000
    430       1.7969      2.00000
    431       1.8050      2.00000
    432       1.8216      2.00000
    433       7.6752      0.00000
    434       8.1027      0.00000
    435       8.1088      0.00000
    436       8.1512      0.00000
    437       8.2593      0.00000
    438       8.4176      0.00000
    439       8.4335      0.00000
    440       8.4527      0.00000
    441       8.4658      0.00000
    442       8.4901      0.00000
    443       8.5118      0.00000
    444       8.5599      0.00000
    445       8.5695      0.00000
    446       8.6106      0.00000
    447       8.6302      0.00000
    448       8.6556      0.00000
    449       8.6955      0.00000
    450       8.7497      0.00000
    451       8.7738      0.00000
    452       8.7846      0.00000
    453       8.8134      0.00000
    454       8.8469      0.00000
    455       8.8669      0.00000
    456       8.8739      0.00000
    457       8.8821      0.00000
    458       8.9006      0.00000
    459       8.9123      0.00000
    460       8.9433      0.00000
    461       8.9484      0.00000
    462       8.9796      0.00000
    463       8.9912      0.00000
    464       8.9944      0.00000
    465       9.0070      0.00000
    466       9.0522      0.00000
    467       9.0749      0.00000
    468       9.0923      0.00000
    469       9.1277      0.00000
    470       9.1358      0.00000
    471       9.1398      0.00000
    472       9.1557      0.00000
    473       9.1674      0.00000
    474       9.1954      0.00000
    475       9.2187      0.00000
    476       9.2252      0.00000
    477       9.2419      0.00000
    478       9.2554      0.00000
    479       9.2683      0.00000
    480       9.2763      0.00000
    481       9.3088      0.00000
    482       9.3176      0.00000
    483       9.3309      0.00000
    484       9.3446      0.00000
    485       9.3488      0.00000
    486       9.3557      0.00000
    487       9.3672      0.00000
    488       9.3775      0.00000
    489       9.3838      0.00000
    490       9.3943      0.00000
    491       9.4075      0.00000
    492       9.4132      0.00000
    493       9.4148      0.00000
    494       9.4311      0.00000
    495       9.4427      0.00000
    496       9.4468      0.00000
    497       9.4603      0.00000
    498       9.4668      0.00000
    499       9.4757      0.00000
    500       9.4847      0.00000
    501       9.4979      0.00000
    502       9.5145      0.00000
    503       9.5208      0.00000
    504       9.5349      0.00000
    505       9.5604      0.00000
    506       9.5893      0.00000
    507       9.5944      0.00000
    508       9.5995      0.00000
    509       9.6457      0.00000
    510       9.6477      0.00000
    511       9.6689      0.00000
    512       9.6824      0.00000
    513       9.7080      0.00000
    514       9.7278      0.00000
    515       9.7392      0.00000
    516       9.7555      0.00000
    517       9.7733      0.00000
    518       9.8132      0.00000
    519       9.8245      0.00000
    520       9.8527      0.00000
    521       9.8682      0.00000
    522       9.9190      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0893      2.00000
      2     -36.0642      2.00000
      3     -36.0259      2.00000
      4     -35.9933      2.00000
      5     -35.9884      2.00000
      6     -35.9805      2.00000
      7     -35.9702      2.00000
      8     -35.9684      2.00000
      9     -35.9654      2.00000
     10     -35.9571      2.00000
     11     -35.9440      2.00000
     12     -35.8923      2.00000
     13     -35.8648      2.00000
     14     -35.8239      2.00000
     15     -35.7942      2.00000
     16     -35.7717      2.00000
     17     -35.7672      2.00000
     18     -35.7501      2.00000
     19     -35.7425      2.00000
     20     -35.7399      2.00000
     21     -35.7376      2.00000
     22     -35.7347      2.00000
     23     -35.7342      2.00000
     24     -35.7330      2.00000
     25     -35.7327      2.00000
     26     -35.7267      2.00000
     27     -35.7252      2.00000
     28     -35.7206      2.00000
     29     -35.7187      2.00000
     30     -35.7179      2.00000
     31     -18.3244      2.00000
     32     -18.3084      2.00000
     33     -18.2997      2.00000
     34     -18.2914      2.00000
     35     -18.2829      2.00000
     36     -18.2766      2.00000
     37     -18.2612      2.00000
     38     -18.2447      2.00000
     39     -18.2265      2.00000
     40     -18.2166      2.00000
     41     -18.2045      2.00000
     42     -18.2020      2.00000
     43     -18.1638      2.00000
     44     -18.1549      2.00000
     45     -18.1349      2.00000
     46     -18.1315      2.00000
     47     -18.1150      2.00000
     48     -18.0337      2.00000
     49     -17.4154      2.00000
     50     -17.4022      2.00000
     51     -17.3703      2.00000
     52     -17.3646      2.00000
     53     -17.3495      2.00000
     54     -17.3471      2.00000
     55     -17.2774      2.00000
     56     -17.2534      2.00000
     57     -17.2451      2.00000
     58     -17.2286      2.00000
     59     -17.2235      2.00000
     60     -17.2184      2.00000
     61     -17.2117      2.00000
     62     -17.2001      2.00000
     63     -17.1950      2.00000
     64     -17.1800      2.00000
     65     -17.1739      2.00000
     66     -17.1628      2.00000
     67     -17.1533      2.00000
     68     -17.1468      2.00000
     69     -17.1386      2.00000
     70     -17.1314      2.00000
     71     -17.1265      2.00000
     72     -17.1195      2.00000
     73     -17.1138      2.00000
     74     -17.1127      2.00000
     75     -17.1046      2.00000
     76     -17.0816      2.00000
     77     -17.0770      2.00000
     78     -17.0609      2.00000
     79     -17.0575      2.00000
     80     -17.0508      2.00000
     81     -17.0456      2.00000
     82     -17.0426      2.00000
     83     -17.0403      2.00000
     84     -17.0350      2.00000
     85     -17.0162      2.00000
     86     -17.0092      2.00000
     87     -17.0041      2.00000
     88     -16.9940      2.00000
     89     -16.9875      2.00000
     90     -16.9756      2.00000
     91     -16.9633      2.00000
     92     -16.9559      2.00000
     93     -16.9473      2.00000
     94     -16.9350      2.00000
     95     -16.9242      2.00000
     96     -16.9198      2.00000
     97     -16.9190      2.00000
     98     -16.9042      2.00000
     99     -16.9000      2.00000
    100     -16.8970      2.00000
    101     -16.8918      2.00000
    102     -16.8875      2.00000
    103     -16.8862      2.00000
    104     -16.8778      2.00000
    105     -16.8708      2.00000
    106     -16.8675      2.00000
    107     -16.8626      2.00000
    108     -16.8590      2.00000
    109     -16.8546      2.00000
    110     -16.8531      2.00000
    111     -16.8490      2.00000
    112     -16.8408      2.00000
    113     -16.8367      2.00000
    114     -16.8314      2.00000
    115     -16.8178      2.00000
    116     -16.8056      2.00000
    117     -16.8018      2.00000
    118     -16.7989      2.00000
    119     -16.7935      2.00000
    120     -16.7868      2.00000
    121     -16.7813      2.00000
    122     -16.7647      2.00000
    123     -16.7319      2.00000
    124     -16.7253      2.00000
    125     -16.7173      2.00000
    126     -16.7125      2.00000
    127     -16.6889      2.00000
    128     -16.6790      2.00000
    129     -16.6636      2.00000
    130     -16.6573      2.00000
    131     -16.6438      2.00000
    132     -16.6371      2.00000
    133     -16.6261      2.00000
    134     -16.6254      2.00000
    135     -16.6209      2.00000
    136     -16.6179      2.00000
    137     -16.6029      2.00000
    138     -16.5990      2.00000
    139     -15.5222      2.00000
    140     -15.4884      2.00000
    141     -15.4305      2.00000
    142     -15.4265      2.00000
    143     -15.4213      2.00000
    144     -15.4195      2.00000
    145     -15.3908      2.00000
    146     -15.3808      2.00000
    147     -15.3664      2.00000
    148     -15.3502      2.00000
    149     -15.3458      2.00000
    150     -15.3355      2.00000
    151     -15.3335      2.00000
    152     -15.3292      2.00000
    153     -15.3177      2.00000
    154     -15.3102      2.00000
    155     -15.3064      2.00000
    156     -15.2969      2.00000
    157     -15.2707      2.00000
    158     -15.2607      2.00000
    159     -15.2501      2.00000
    160     -15.2433      2.00000
    161     -15.2218      2.00000
    162     -15.2142      2.00000
    163     -15.2088      2.00000
    164     -15.2070      2.00000
    165     -15.2011      2.00000
    166     -15.1954      2.00000
    167     -15.1712      2.00000
    168     -15.1673      2.00000
    169     -15.1649      2.00000
    170     -15.1552      2.00000
    171     -15.1388      2.00000
    172     -15.1331      2.00000
    173     -15.1185      2.00000
    174     -15.1110      2.00000
    175     -15.1043      2.00000
    176     -15.0921      2.00000
    177     -15.0825      2.00000
    178     -15.0801      2.00000
    179     -15.0772      2.00000
    180     -15.0684      2.00000
    181     -15.0659      2.00000
    182     -15.0595      2.00000
    183     -15.0524      2.00000
    184     -15.0494      2.00000
    185     -15.0483      2.00000
    186     -15.0412      2.00000
    187     -15.0321      2.00000
    188     -15.0018      2.00000
    189     -14.9970      2.00000
    190     -14.9739      2.00000
    191     -14.9555      2.00000
    192     -14.9507      2.00000
    193     -14.9051      2.00000
    194     -14.7895      2.00000
    195     -14.7770      2.00000
    196     -14.6602      2.00000
    197     -14.6328      2.00000
    198     -14.5959      2.00000
    199      -5.1996      2.00000
    200      -5.1221      2.00000
    201      -5.0863      2.00000
    202      -5.0814      2.00000
    203      -5.0034      2.00000
    204      -4.9968      2.00000
    205      -4.9947      2.00000
    206      -4.9376      2.00000
    207      -4.9248      2.00000
    208      -4.9218      2.00000
    209      -4.9149      2.00000
    210      -4.9036      2.00000
    211      -4.8520      2.00000
    212      -4.8441      2.00000
    213      -4.8233      2.00000
    214      -4.7893      2.00000
    215      -4.7865      2.00000
    216      -4.7369      2.00000
    217      -3.3009      2.00000
    218      -3.2674      2.00000
    219      -3.2411      2.00000
    220      -3.2113      2.00000
    221      -3.2093      2.00000
    222      -3.1919      2.00000
    223      -3.1867      2.00000
    224      -3.0242      2.00000
    225      -3.0046      2.00000
    226      -2.9870      2.00000
    227      -2.9709      2.00000
    228      -2.9667      2.00000
    229      -2.9514      2.00000
    230      -2.9394      2.00000
    231      -2.8895      2.00000
    232      -2.8805      2.00000
    233      -2.8743      2.00000
    234      -2.8663      2.00000
    235      -2.8624      2.00000
    236      -2.8559      2.00000
    237      -2.8400      2.00000
    238      -2.8258      2.00000
    239      -2.8062      2.00000
    240      -2.8040      2.00000
    241      -2.7975      2.00000
    242      -2.7875      2.00000
    243      -2.7256      2.00000
    244      -2.6916      2.00000
    245      -2.6623      2.00000
    246      -2.6416      2.00000
    247      -2.6358      2.00000
    248      -2.6232      2.00000
    249      -2.6134      2.00000
    250      -2.6090      2.00000
    251      -2.5922      2.00000
    252      -2.5865      2.00000
    253      -2.5460      2.00000
    254      -2.5338      2.00000
    255      -2.4951      2.00000
    256      -2.4840      2.00000
    257      -2.4622      2.00000
    258      -2.4538      2.00000
    259      -2.4439      2.00000
    260      -2.4348      2.00000
    261      -2.4297      2.00000
    262      -2.4231      2.00000
    263      -2.4062      2.00000
    264      -2.3809      2.00000
    265      -2.3702      2.00000
    266      -2.3504      2.00000
    267      -2.3448      2.00000
    268      -2.3414      2.00000
    269      -2.3241      2.00000
    270      -2.3227      2.00000
    271      -2.2892      2.00000
    272      -2.2809      2.00000
    273      -2.2201      2.00000
    274      -2.0293      2.00000
    275      -1.8986      2.00000
    276      -1.7268      2.00000
    277      -1.0635      2.00000
    278      -1.0053      2.00000
    279      -0.9952      2.00000
    280      -0.9880      2.00000
    281      -0.9730      2.00000
    282      -0.9722      2.00000
    283      -0.9525      2.00000
    284      -0.8493      2.00000
    285      -0.8357      2.00000
    286      -0.8131      2.00000
    287      -0.8003      2.00000
    288      -0.7902      2.00000
    289      -0.7820      2.00000
    290      -0.7777      2.00000
    291      -0.7585      2.00000
    292      -0.6784      2.00000
    293      -0.6709      2.00000
    294      -0.6185      2.00000
    295      -0.6120      2.00000
    296      -0.5984      2.00000
    297      -0.5802      2.00000
    298      -0.5670      2.00000
    299      -0.5646      2.00000
    300      -0.5562      2.00000
    301      -0.5486      2.00000
    302      -0.5398      2.00000
    303      -0.5300      2.00000
    304      -0.4949      2.00000
    305      -0.4928      2.00000
    306      -0.4800      2.00000
    307      -0.4701      2.00000
    308      -0.4647      2.00000
    309      -0.4554      2.00000
    310      -0.4507      2.00000
    311      -0.4358      2.00000
    312      -0.4239      2.00000
    313      -0.4071      2.00000
    314      -0.3979      2.00000
    315      -0.3928      2.00000
    316      -0.3514      2.00000
    317      -0.3457      2.00000
    318      -0.3316      2.00000
    319      -0.3213      2.00000
    320      -0.3133      2.00000
    321      -0.3088      2.00000
    322      -0.2944      2.00000
    323      -0.2719      2.00000
    324      -0.2513      2.00000
    325      -0.2502      2.00000
    326      -0.2455      2.00000
    327      -0.2168      2.00000
    328      -0.1916      2.00000
    329      -0.1899      2.00000
    330      -0.1511      2.00000
    331      -0.1034      2.00000
    332      -0.0882      2.00000
    333      -0.0502      2.00000
    334      -0.0481      2.00000
    335      -0.0424      2.00000
    336      -0.0296      2.00000
    337       0.0367      2.00000
    338       0.0418      2.00000
    339       0.0756      2.00000
    340       0.0911      2.00000
    341       0.1014      2.00000
    342       0.1124      2.00000
    343       0.1481      2.00000
    344       0.1551      2.00000
    345       0.1651      2.00000
    346       0.1740      2.00000
    347       0.1775      2.00000
    348       0.1841      2.00000
    349       0.2125      2.00000
    350       0.2162      2.00000
    351       0.2263      2.00000
    352       0.2351      2.00000
    353       0.2732      2.00000
    354       0.3121      2.00000
    355       0.3158      2.00000
    356       0.3362      2.00000
    357       0.3400      2.00000
    358       0.4187      2.00000
    359       0.4301      2.00000
    360       0.4642      2.00000
    361       0.4837      2.00000
    362       0.4947      2.00000
    363       0.5021      2.00000
    364       0.5095      2.00000
    365       0.5177      2.00000
    366       0.5641      2.00000
    367       0.8750      2.00000
    368       0.9033      2.00000
    369       0.9120      2.00000
    370       0.9199      2.00000
    371       0.9273      2.00000
    372       0.9578      2.00000
    373       0.9998      2.00000
    374       1.0377      2.00000
    375       1.0514      2.00000
    376       1.0890      2.00000
    377       1.1005      2.00000
    378       1.1095      2.00000
    379       1.1265      2.00000
    380       1.1408      2.00000
    381       1.1472      2.00000
    382       1.1639      2.00000
    383       1.1832      2.00000
    384       1.1955      2.00000
    385       1.2007      2.00000
    386       1.2142      2.00000
    387       1.2235      2.00000
    388       1.2332      2.00000
    389       1.2510      2.00000
    390       1.2556      2.00000
    391       1.2638      2.00000
    392       1.2720      2.00000
    393       1.2886      2.00000
    394       1.2925      2.00000
    395       1.3040      2.00000
    396       1.3204      2.00000
    397       1.3360      2.00000
    398       1.3417      2.00000
    399       1.3561      2.00000
    400       1.3637      2.00000
    401       1.3735      2.00000
    402       1.3877      2.00000
    403       1.4055      2.00000
    404       1.4102      2.00000
    405       1.4396      2.00000
    406       1.4463      2.00000
    407       1.4606      2.00000
    408       1.4686      2.00000
    409       1.4833      2.00000
    410       1.4996      2.00000
    411       1.5063      2.00000
    412       1.5163      2.00000
    413       1.5442      2.00000
    414       1.5490      2.00000
    415       1.5622      2.00000
    416       1.5773      2.00000
    417       1.5804      2.00000
    418       1.5841      2.00000
    419       1.5932      2.00000
    420       1.6045      2.00000
    421       1.6121      2.00000
    422       1.6304      2.00000
    423       1.6391      2.00000
    424       1.6668      2.00000
    425       1.6737      2.00000
    426       1.7397      2.00000
    427       1.7682      2.00000
    428       1.7753      2.00000
    429       1.7890      2.00000
    430       1.7986      2.00000
    431       1.8070      2.00000
    432       1.8205      2.00000
    433       7.6654      0.00000
    434       8.0827      0.00000
    435       8.1050      0.00000
    436       8.1616      0.00000
    437       8.2623      0.00000
    438       8.4057      0.00000
    439       8.4347      0.00000
    440       8.4527      0.00000
    441       8.4649      0.00000
    442       8.4830      0.00000
    443       8.5136      0.00000
    444       8.5625      0.00000
    445       8.5675      0.00000
    446       8.6175      0.00000
    447       8.6360      0.00000
    448       8.6517      0.00000
    449       8.6955      0.00000
    450       8.7461      0.00000
    451       8.7763      0.00000
    452       8.7834      0.00000
    453       8.8126      0.00000
    454       8.8341      0.00000
    455       8.8599      0.00000
    456       8.8698      0.00000
    457       8.8823      0.00000
    458       8.9125      0.00000
    459       8.9307      0.00000
    460       8.9374      0.00000
    461       8.9711      0.00000
    462       8.9814      0.00000
    463       8.9877      0.00000
    464       9.0105      0.00000
    465       9.0206      0.00000
    466       9.0551      0.00000
    467       9.0824      0.00000
    468       9.0939      0.00000
    469       9.1236      0.00000
    470       9.1317      0.00000
    471       9.1430      0.00000
    472       9.1627      0.00000
    473       9.1710      0.00000
    474       9.1793      0.00000
    475       9.2065      0.00000
    476       9.2345      0.00000
    477       9.2388      0.00000
    478       9.2517      0.00000
    479       9.2615      0.00000
    480       9.2750      0.00000
    481       9.2985      0.00000
    482       9.3075      0.00000
    483       9.3182      0.00000
    484       9.3341      0.00000
    485       9.3414      0.00000
    486       9.3574      0.00000
    487       9.3597      0.00000
    488       9.3819      0.00000
    489       9.3884      0.00000
    490       9.3958      0.00000
    491       9.4032      0.00000
    492       9.4085      0.00000
    493       9.4280      0.00000
    494       9.4294      0.00000
    495       9.4417      0.00000
    496       9.4519      0.00000
    497       9.4576      0.00000
    498       9.4683      0.00000
    499       9.4813      0.00000
    500       9.4876      0.00000
    501       9.5041      0.00000
    502       9.5163      0.00000
    503       9.5291      0.00000
    504       9.5407      0.00000
    505       9.5565      0.00000
    506       9.5708      0.00000
    507       9.5984      0.00000
    508       9.6170      0.00000
    509       9.6392      0.00000
    510       9.6616      0.00000
    511       9.6761      0.00000
    512       9.6802      0.00000
    513       9.7126      0.00000
    514       9.7248      0.00000
    515       9.7472      0.00000
    516       9.7595      0.00000
    517       9.7757      0.00000
    518       9.8041      0.00000
    519       9.8189      0.00000
    520       9.8345      0.00000
    521       9.8558      0.00000
    522       9.9459      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0893      2.00000
      2     -36.0642      2.00000
      3     -36.0259      2.00000
      4     -35.9933      2.00000
      5     -35.9884      2.00000
      6     -35.9805      2.00000
      7     -35.9702      2.00000
      8     -35.9684      2.00000
      9     -35.9654      2.00000
     10     -35.9571      2.00000
     11     -35.9440      2.00000
     12     -35.8923      2.00000
     13     -35.8648      2.00000
     14     -35.8239      2.00000
     15     -35.7942      2.00000
     16     -35.7717      2.00000
     17     -35.7672      2.00000
     18     -35.7501      2.00000
     19     -35.7425      2.00000
     20     -35.7399      2.00000
     21     -35.7376      2.00000
     22     -35.7347      2.00000
     23     -35.7342      2.00000
     24     -35.7330      2.00000
     25     -35.7327      2.00000
     26     -35.7267      2.00000
     27     -35.7252      2.00000
     28     -35.7206      2.00000
     29     -35.7187      2.00000
     30     -35.7179      2.00000
     31     -18.3312      2.00000
     32     -18.3064      2.00000
     33     -18.3011      2.00000
     34     -18.2892      2.00000
     35     -18.2832      2.00000
     36     -18.2758      2.00000
     37     -18.2395      2.00000
     38     -18.2356      2.00000
     39     -18.2273      2.00000
     40     -18.2231      2.00000
     41     -18.2179      2.00000
     42     -18.2065      2.00000
     43     -18.1708      2.00000
     44     -18.1662      2.00000
     45     -18.1251      2.00000
     46     -18.1245      2.00000
     47     -18.1220      2.00000
     48     -18.0286      2.00000
     49     -17.4188      2.00000
     50     -17.4018      2.00000
     51     -17.3685      2.00000
     52     -17.3655      2.00000
     53     -17.3507      2.00000
     54     -17.3465      2.00000
     55     -17.2589      2.00000
     56     -17.2504      2.00000
     57     -17.2443      2.00000
     58     -17.2254      2.00000
     59     -17.2234      2.00000
     60     -17.2179      2.00000
     61     -17.2106      2.00000
     62     -17.1998      2.00000
     63     -17.1942      2.00000
     64     -17.1790      2.00000
     65     -17.1748      2.00000
     66     -17.1612      2.00000
     67     -17.1555      2.00000
     68     -17.1478      2.00000
     69     -17.1434      2.00000
     70     -17.1376      2.00000
     71     -17.1291      2.00000
     72     -17.1167      2.00000
     73     -17.1160      2.00000
     74     -17.1100      2.00000
     75     -17.1064      2.00000
     76     -17.0860      2.00000
     77     -17.0768      2.00000
     78     -17.0680      2.00000
     79     -17.0567      2.00000
     80     -17.0524      2.00000
     81     -17.0505      2.00000
     82     -17.0467      2.00000
     83     -17.0346      2.00000
     84     -17.0319      2.00000
     85     -17.0190      2.00000
     86     -17.0096      2.00000
     87     -17.0073      2.00000
     88     -16.9932      2.00000
     89     -16.9873      2.00000
     90     -16.9728      2.00000
     91     -16.9586      2.00000
     92     -16.9527      2.00000
     93     -16.9392      2.00000
     94     -16.9386      2.00000
     95     -16.9313      2.00000
     96     -16.9178      2.00000
     97     -16.9121      2.00000
     98     -16.9068      2.00000
     99     -16.9017      2.00000
    100     -16.8969      2.00000
    101     -16.8917      2.00000
    102     -16.8900      2.00000
    103     -16.8853      2.00000
    104     -16.8791      2.00000
    105     -16.8736      2.00000
    106     -16.8724      2.00000
    107     -16.8676      2.00000
    108     -16.8592      2.00000
    109     -16.8557      2.00000
    110     -16.8524      2.00000
    111     -16.8494      2.00000
    112     -16.8429      2.00000
    113     -16.8359      2.00000
    114     -16.8301      2.00000
    115     -16.8211      2.00000
    116     -16.8044      2.00000
    117     -16.8023      2.00000
    118     -16.7935      2.00000
    119     -16.7882      2.00000
    120     -16.7842      2.00000
    121     -16.7791      2.00000
    122     -16.7581      2.00000
    123     -16.7302      2.00000
    124     -16.7285      2.00000
    125     -16.7130      2.00000
    126     -16.7108      2.00000
    127     -16.6932      2.00000
    128     -16.6738      2.00000
    129     -16.6706      2.00000
    130     -16.6615      2.00000
    131     -16.6458      2.00000
    132     -16.6363      2.00000
    133     -16.6276      2.00000
    134     -16.6221      2.00000
    135     -16.6203      2.00000
    136     -16.6198      2.00000
    137     -16.6026      2.00000
    138     -16.5999      2.00000
    139     -15.5217      2.00000
    140     -15.4863      2.00000
    141     -15.4387      2.00000
    142     -15.4268      2.00000
    143     -15.4182      2.00000
    144     -15.4133      2.00000
    145     -15.3914      2.00000
    146     -15.3853      2.00000
    147     -15.3718      2.00000
    148     -15.3556      2.00000
    149     -15.3534      2.00000
    150     -15.3445      2.00000
    151     -15.3370      2.00000
    152     -15.3192      2.00000
    153     -15.3091      2.00000
    154     -15.3082      2.00000
    155     -15.3019      2.00000
    156     -15.2977      2.00000
    157     -15.2635      2.00000
    158     -15.2601      2.00000
    159     -15.2551      2.00000
    160     -15.2456      2.00000
    161     -15.2134      2.00000
    162     -15.2107      2.00000
    163     -15.2106      2.00000
    164     -15.2066      2.00000
    165     -15.2011      2.00000
    166     -15.1969      2.00000
    167     -15.1769      2.00000
    168     -15.1762      2.00000
    169     -15.1685      2.00000
    170     -15.1590      2.00000
    171     -15.1292      2.00000
    172     -15.1277      2.00000
    173     -15.1158      2.00000
    174     -15.1104      2.00000
    175     -15.1026      2.00000
    176     -15.0960      2.00000
    177     -15.0919      2.00000
    178     -15.0838      2.00000
    179     -15.0731      2.00000
    180     -15.0704      2.00000
    181     -15.0657      2.00000
    182     -15.0609      2.00000
    183     -15.0523      2.00000
    184     -15.0480      2.00000
    185     -15.0433      2.00000
    186     -15.0399      2.00000
    187     -15.0365      2.00000
    188     -15.0036      2.00000
    189     -14.9982      2.00000
    190     -14.9739      2.00000
    191     -14.9522      2.00000
    192     -14.9438      2.00000
    193     -14.9052      2.00000
    194     -14.7892      2.00000
    195     -14.7727      2.00000
    196     -14.6598      2.00000
    197     -14.6328      2.00000
    198     -14.5953      2.00000
    199      -5.1944      2.00000
    200      -5.1266      2.00000
    201      -5.0851      2.00000
    202      -5.0785      2.00000
    203      -5.0100      2.00000
    204      -5.0024      2.00000
    205      -4.9964      2.00000
    206      -4.9308      2.00000
    207      -4.9268      2.00000
    208      -4.9214      2.00000
    209      -4.9104      2.00000
    210      -4.9045      2.00000
    211      -4.8571      2.00000
    212      -4.8467      2.00000
    213      -4.8218      2.00000
    214      -4.7884      2.00000
    215      -4.7851      2.00000
    216      -4.7364      2.00000
    217      -3.3386      2.00000
    218      -3.2881      2.00000
    219      -3.2466      2.00000
    220      -3.2212      2.00000
    221      -3.1979      2.00000
    222      -3.1940      2.00000
    223      -3.1675      2.00000
    224      -3.0059      2.00000
    225      -2.9827      2.00000
    226      -2.9747      2.00000
    227      -2.9673      2.00000
    228      -2.9580      2.00000
    229      -2.9545      2.00000
    230      -2.9338      2.00000
    231      -2.8998      2.00000
    232      -2.8928      2.00000
    233      -2.8767      2.00000
    234      -2.8699      2.00000
    235      -2.8637      2.00000
    236      -2.8557      2.00000
    237      -2.8479      2.00000
    238      -2.8258      2.00000
    239      -2.8168      2.00000
    240      -2.8014      2.00000
    241      -2.7943      2.00000
    242      -2.7829      2.00000
    243      -2.7345      2.00000
    244      -2.6876      2.00000
    245      -2.6594      2.00000
    246      -2.6469      2.00000
    247      -2.6410      2.00000
    248      -2.6178      2.00000
    249      -2.6120      2.00000
    250      -2.6051      2.00000
    251      -2.5889      2.00000
    252      -2.5754      2.00000
    253      -2.5609      2.00000
    254      -2.5395      2.00000
    255      -2.4958      2.00000
    256      -2.4822      2.00000
    257      -2.4715      2.00000
    258      -2.4517      2.00000
    259      -2.4453      2.00000
    260      -2.4298      2.00000
    261      -2.4241      2.00000
    262      -2.4173      2.00000
    263      -2.3958      2.00000
    264      -2.3860      2.00000
    265      -2.3693      2.00000
    266      -2.3508      2.00000
    267      -2.3450      2.00000
    268      -2.3315      2.00000
    269      -2.3263      2.00000
    270      -2.3225      2.00000
    271      -2.2832      2.00000
    272      -2.2726      2.00000
    273      -2.2128      2.00000
    274      -2.0324      2.00000
    275      -1.9012      2.00000
    276      -1.7195      2.00000
    277      -1.0617      2.00000
    278      -1.0040      2.00000
    279      -0.9916      2.00000
    280      -0.9830      2.00000
    281      -0.9776      2.00000
    282      -0.9708      2.00000
    283      -0.9535      2.00000
    284      -0.8435      2.00000
    285      -0.8350      2.00000
    286      -0.8239      2.00000
    287      -0.7973      2.00000
    288      -0.7919      2.00000
    289      -0.7774      2.00000
    290      -0.7735      2.00000
    291      -0.7471      2.00000
    292      -0.6909      2.00000
    293      -0.6679      2.00000
    294      -0.6220      2.00000
    295      -0.6131      2.00000
    296      -0.5963      2.00000
    297      -0.5749      2.00000
    298      -0.5703      2.00000
    299      -0.5610      2.00000
    300      -0.5538      2.00000
    301      -0.5494      2.00000
    302      -0.5334      2.00000
    303      -0.5305      2.00000
    304      -0.4950      2.00000
    305      -0.4871      2.00000
    306      -0.4775      2.00000
    307      -0.4739      2.00000
    308      -0.4725      2.00000
    309      -0.4532      2.00000
    310      -0.4448      2.00000
    311      -0.4385      2.00000
    312      -0.4295      2.00000
    313      -0.4072      2.00000
    314      -0.4007      2.00000
    315      -0.3942      2.00000
    316      -0.3511      2.00000
    317      -0.3424      2.00000
    318      -0.3304      2.00000
    319      -0.3219      2.00000
    320      -0.3166      2.00000
    321      -0.3053      2.00000
    322      -0.3001      2.00000
    323      -0.2840      2.00000
    324      -0.2522      2.00000
    325      -0.2473      2.00000
    326      -0.2433      2.00000
    327      -0.2120      2.00000
    328      -0.1982      2.00000
    329      -0.1951      2.00000
    330      -0.1549      2.00000
    331      -0.1021      2.00000
    332      -0.0918      2.00000
    333      -0.0504      2.00000
    334      -0.0462      2.00000
    335      -0.0414      2.00000
    336      -0.0324      2.00000
    337       0.0262      2.00000
    338       0.0523      2.00000
    339       0.0596      2.00000
    340       0.0985      2.00000
    341       0.1108      2.00000
    342       0.1152      2.00000
    343       0.1489      2.00000
    344       0.1534      2.00000
    345       0.1638      2.00000
    346       0.1676      2.00000
    347       0.1750      2.00000
    348       0.1901      2.00000
    349       0.2119      2.00000
    350       0.2152      2.00000
    351       0.2215      2.00000
    352       0.2310      2.00000
    353       0.2696      2.00000
    354       0.3101      2.00000
    355       0.3194      2.00000
    356       0.3356      2.00000
    357       0.3374      2.00000
    358       0.4217      2.00000
    359       0.4312      2.00000
    360       0.4547      2.00000
    361       0.4854      2.00000
    362       0.4876      2.00000
    363       0.5042      2.00000
    364       0.5093      2.00000
    365       0.5198      2.00000
    366       0.5653      2.00000
    367       0.8351      2.00000
    368       0.8832      2.00000
    369       0.9135      2.00000
    370       0.9357      2.00000
    371       0.9438      2.00000
    372       0.9635      2.00000
    373       0.9983      2.00000
    374       1.0453      2.00000
    375       1.0523      2.00000
    376       1.0891      2.00000
    377       1.0949      2.00000
    378       1.1025      2.00000
    379       1.1360      2.00000
    380       1.1417      2.00000
    381       1.1615      2.00000
    382       1.1789      2.00000
    383       1.1853      2.00000
    384       1.1924      2.00000
    385       1.1950      2.00000
    386       1.2081      2.00000
    387       1.2242      2.00000
    388       1.2359      2.00000
    389       1.2431      2.00000
    390       1.2573      2.00000
    391       1.2624      2.00000
    392       1.2726      2.00000
    393       1.2867      2.00000
    394       1.2930      2.00000
    395       1.3012      2.00000
    396       1.3224      2.00000
    397       1.3429      2.00000
    398       1.3492      2.00000
    399       1.3525      2.00000
    400       1.3633      2.00000
    401       1.3806      2.00000
    402       1.3900      2.00000
    403       1.4101      2.00000
    404       1.4150      2.00000
    405       1.4388      2.00000
    406       1.4486      2.00000
    407       1.4673      2.00000
    408       1.4776      2.00000
    409       1.4863      2.00000
    410       1.4923      2.00000
    411       1.5064      2.00000
    412       1.5261      2.00000
    413       1.5381      2.00000
    414       1.5451      2.00000
    415       1.5517      2.00000
    416       1.5653      2.00000
    417       1.5774      2.00000
    418       1.5893      2.00000
    419       1.5927      2.00000
    420       1.6081      2.00000
    421       1.6126      2.00000
    422       1.6275      2.00000
    423       1.6349      2.00000
    424       1.6629      2.00000
    425       1.6714      2.00000
    426       1.7391      2.00000
    427       1.7677      2.00000
    428       1.7747      2.00000
    429       1.7914      2.00000
    430       1.7985      2.00000
    431       1.8021      2.00000
    432       1.8217      2.00000
    433       7.6736      0.00000
    434       8.0932      0.00000
    435       8.1187      0.00000
    436       8.1622      0.00000
    437       8.2594      0.00000
    438       8.4122      0.00000
    439       8.4370      0.00000
    440       8.4631      0.00000
    441       8.4710      0.00000
    442       8.4836      0.00000
    443       8.5045      0.00000
    444       8.5534      0.00000
    445       8.5640      0.00000
    446       8.6072      0.00000
    447       8.6269      0.00000
    448       8.6605      0.00000
    449       8.6689      0.00000
    450       8.7519      0.00000
    451       8.7638      0.00000
    452       8.7979      0.00000
    453       8.8305      0.00000
    454       8.8568      0.00000
    455       8.8729      0.00000
    456       8.8792      0.00000
    457       8.8876      0.00000
    458       8.9000      0.00000
    459       8.9191      0.00000
    460       8.9342      0.00000
    461       8.9474      0.00000
    462       8.9747      0.00000
    463       8.9892      0.00000
    464       8.9922      0.00000
    465       9.0171      0.00000
    466       9.0624      0.00000
    467       9.0757      0.00000
    468       9.0920      0.00000
    469       9.1245      0.00000
    470       9.1313      0.00000
    471       9.1419      0.00000
    472       9.1569      0.00000
    473       9.1733      0.00000
    474       9.1835      0.00000
    475       9.2074      0.00000
    476       9.2157      0.00000
    477       9.2409      0.00000
    478       9.2473      0.00000
    479       9.2665      0.00000
    480       9.2817      0.00000
    481       9.2893      0.00000
    482       9.3120      0.00000
    483       9.3290      0.00000
    484       9.3447      0.00000
    485       9.3541      0.00000
    486       9.3586      0.00000
    487       9.3624      0.00000
    488       9.3801      0.00000
    489       9.3828      0.00000
    490       9.3945      0.00000
    491       9.4111      0.00000
    492       9.4162      0.00000
    493       9.4262      0.00000
    494       9.4361      0.00000
    495       9.4464      0.00000
    496       9.4583      0.00000
    497       9.4624      0.00000
    498       9.4686      0.00000
    499       9.4721      0.00000
    500       9.4846      0.00000
    501       9.4987      0.00000
    502       9.5078      0.00000
    503       9.5119      0.00000
    504       9.5437      0.00000
    505       9.5664      0.00000
    506       9.5759      0.00000
    507       9.5883      0.00000
    508       9.6029      0.00000
    509       9.6417      0.00000
    510       9.6504      0.00000
    511       9.6677      0.00000
    512       9.6941      0.00000
    513       9.7172      0.00000
    514       9.7223      0.00000
    515       9.7474      0.00000
    516       9.7532      0.00000
    517       9.7677      0.00000
    518       9.8077      0.00000
    519       9.8350      0.00000
    520       9.8434      0.00000
    521       9.8682      0.00000
    522       9.8891      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
 12.374 -15.072   0.026  -0.067  -0.038  -0.032   0.085   0.048
-15.072  18.378  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.031   0.019  10.310  -0.041  -0.026
 -0.067   0.086   0.031  -8.647  -0.049  -0.041  10.415   0.065
 -0.038   0.049   0.019  -0.049  -8.586  -0.026   0.065  10.334
 -0.032   0.041  10.310  -0.041  -0.026 -12.257   0.055   0.034
  0.085  -0.108  -0.041  10.415   0.065   0.055 -12.397  -0.087
  0.048  -0.062  -0.026   0.065  10.334   0.034  -0.087 -12.289
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.255   0.147  -0.042   0.112   0.064
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.035
 -0.097  -0.091   2.214  -0.047  -0.037   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.037   0.103   2.247  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.064   0.035  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.39: real time    1.39
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.18016-16858.98056-15863.19633    21.90934   -28.79877    43.59636
  Hartree  5621.16682  5604.91766  6057.97303    10.89082   -17.48056     5.54916
  E(xc)   -4053.06698 -4053.23234 -4048.52013     0.07035    -0.02229     0.27520
  Local   -2054.38878 -2012.82034 -3379.58438   -31.78278    46.37579   -31.96671
  n-local -2179.94723 -2180.91367 -2195.73630    -0.13703    -0.25668    -0.65716
  augment  1163.80212  1164.39967  1164.32380    -0.00090     0.02412    -1.02081
  Kinetic 15122.42448 15133.64698 15059.78342    -0.39377     0.15691   -15.93011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.22862   -44.02148   -45.99577     0.55602    -0.00149    -0.15406
  in kB     -46.18359   -43.04742   -44.97802     0.54372    -0.00146    -0.15066
  external pressure =      -44.74 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
 -----------------------------------------------------------------------------------------------
   0.876E+02 0.364E+01 0.104E+03   -.103E+03 0.686E+01 -.132E+03   0.157E+02 -.105E+02 0.275E+02   0.209E-03 -.186E-03 -.721E-03
   0.811E+02 -.172E+01 0.951E+02   -.959E+02 0.129E+02 -.123E+03   0.148E+02 -.112E+02 0.281E+02   0.418E-04 0.267E-03 0.140E-03
   0.894E+02 0.456E+01 0.111E+03   -.106E+03 0.517E+01 -.139E+03   0.167E+02 -.973E+01 0.273E+02   0.576E-04 -.370E-04 0.650E-03
   -.861E+02 -.453E+01 -.113E+03   0.101E+03 -.621E+01 0.141E+03   -.153E+02 0.107E+02 -.276E+02   0.594E-03 0.228E-03 -.353E-03
   -.825E+02 0.203E+01 -.942E+02   0.975E+02 -.134E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   0.863E-04 0.690E-04 0.666E-03
   -.840E+02 0.493E+00 -.994E+02   0.993E+02 -.114E+02 0.127E+03   -.153E+02 0.109E+02 -.276E+02   -.422E-04 0.396E-03 -.765E-03
   -.460E+02 0.771E+02 0.106E+03   0.461E+02 -.969E+02 -.133E+03   -.128E+00 0.198E+02 0.271E+02   0.145E-03 -.518E-03 -.352E-03
   -.393E+02 0.738E+02 0.867E+02   0.369E+02 -.930E+02 -.114E+03   0.240E+01 0.191E+02 0.273E+02   -.145E-03 -.333E-03 0.589E-03
   -.486E+02 0.766E+02 0.111E+03   0.487E+02 -.962E+02 -.138E+03   -.101E+00 0.196E+02 0.271E+02   0.306E-03 0.148E-03 0.495E-03
   0.450E+02 -.779E+02 -.116E+03   -.462E+02 0.980E+02 0.143E+03   0.118E+01 -.202E+02 -.270E+02   -.254E-03 0.459E-04 0.474E-04
   0.389E+02 -.739E+02 -.931E+02   -.366E+02 0.928E+02 0.121E+03   -.228E+01 -.189E+02 -.277E+02   0.731E-04 0.336E-03 0.355E-03
   0.417E+02 -.754E+02 -.956E+02   -.401E+02 0.948E+02 0.123E+03   -.165E+01 -.194E+02 -.272E+02   -.233E-03 0.964E-04 -.407E-03
   -.394E+02 -.787E+02 0.107E+03   0.560E+02 0.885E+02 -.134E+03   -.165E+02 -.975E+01 0.273E+02   0.355E-03 0.608E-03 -.493E-03
   -.434E+02 -.689E+02 0.841E+02   0.609E+02 0.762E+02 -.111E+03   -.175E+02 -.729E+01 0.272E+02   0.289E-03 -.424E-04 0.329E-03
   -.403E+02 -.798E+02 0.111E+03   0.571E+02 0.896E+02 -.138E+03   -.167E+02 -.977E+01 0.272E+02   -.321E-03 0.206E-03 0.366E-03
   0.388E+02 0.794E+02 -.115E+03   -.551E+02 -.899E+02 0.143E+03   0.163E+02 0.105E+02 -.273E+02   -.337E-04 -.398E-03 -.206E-03
   0.431E+02 0.699E+02 -.936E+02   -.604E+02 -.773E+02 0.121E+03   0.173E+02 0.739E+01 -.278E+02   -.337E-03 -.146E-03 0.406E-03
   0.428E+02 0.737E+02 -.946E+02   -.601E+02 -.818E+02 0.122E+03   0.173E+02 0.814E+01 -.272E+02   0.178E-03 -.413E-03 -.411E-03
   -.847E+02 0.229E+01 0.947E+02   0.103E+03 -.118E+02 -.121E+03   -.181E+02 0.955E+01 0.261E+02   0.668E-03 -.342E-04 -.280E-03
   -.106E+03 -.805E+01 0.103E+03   0.125E+03 -.523E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.239E-03 0.690E-04 0.585E-03
   -.983E+02 -.543E+01 0.104E+03   0.117E+03 -.311E+01 -.131E+03   -.188E+02 0.854E+01 0.264E+02   -.430E-03 0.155E-03 -.509E-04
   0.870E+02 0.400E-01 -.104E+03   -.105E+03 0.957E+01 0.130E+03   0.180E+02 -.960E+01 -.264E+02   0.404E-03 -.200E-03 -.591E-03
   0.106E+03 0.875E+01 -.107E+03   -.125E+03 -.574E+00 0.133E+03   0.191E+02 -.818E+01 -.264E+02   -.266E-03 0.141E-03 0.232E-03
   0.911E+02 0.122E+01 -.957E+02   -.108E+03 0.897E+01 0.123E+03   0.172E+02 -.102E+02 -.270E+02   0.616E-04 -.237E-04 0.255E-03
   0.424E+02 -.731E+02 0.955E+02   -.418E+02 0.921E+02 -.123E+03   -.576E+00 -.191E+02 0.278E+02   -.194E-03 0.270E-03 -.637E-03
   0.595E+02 -.870E+02 0.104E+03   -.614E+02 0.107E+03 -.130E+03   0.189E+01 -.204E+02 0.265E+02   0.859E-04 0.628E-04 0.450E-03
   0.540E+02 -.806E+02 0.105E+03   -.551E+02 0.101E+03 -.132E+03   0.118E+01 -.200E+02 0.267E+02   -.371E-04 -.384E-04 -.204E-03
   -.457E+02 0.737E+02 -.102E+03   0.458E+02 -.932E+02 0.130E+03   -.830E-01 0.195E+02 -.275E+02   -.522E-03 -.570E-04 -.651E-03
   -.597E+02 0.867E+02 -.106E+03   0.614E+02 -.107E+03 0.133E+03   -.165E+01 0.203E+02 -.265E+02   -.486E-03 -.156E-03 0.187E-03
   -.471E+02 0.766E+02 -.968E+02   0.467E+02 -.963E+02 0.124E+03   0.366E+00 0.197E+02 -.273E+02   -.128E-03 0.825E-04 0.477E-03
   0.427E+02 0.779E+02 0.944E+02   -.601E+02 -.875E+02 -.122E+03   0.174E+02 0.961E+01 0.274E+02   -.206E-03 -.172E-03 -.342E-03
   0.459E+02 0.964E+02 0.104E+03   -.627E+02 -.108E+03 -.130E+03   0.168E+02 0.119E+02 0.264E+02   -.284E-04 -.686E-04 0.571E-03
   0.440E+02 0.884E+02 0.105E+03   -.610E+02 -.996E+02 -.131E+03   0.170E+02 0.113E+02 0.266E+02   -.159E-04 -.324E-05 -.184E-03
   -.422E+02 -.788E+02 -.101E+03   0.596E+02 0.888E+02 0.128E+03   -.174E+02 -.101E+02 -.271E+02   0.785E-04 -.327E-03 -.290E-03
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.119E+02 -.264E+02   0.458E-03 -.248E-03 0.211E-03
   -.436E+02 -.799E+02 -.965E+02   0.609E+02 0.895E+02 0.124E+03   -.174E+02 -.960E+01 -.271E+02   -.110E-03 -.299E-04 0.511E-03
   -.615E+02 -.285E+02 0.375E+01   0.869E+02 0.482E+02 -.443E+01   -.254E+02 -.198E+02 0.692E+00   -.242E-03 0.139E-03 -.409E-03
   -.657E+02 -.245E+02 -.454E+00   0.918E+02 0.434E+02 -.903E+00   -.261E+02 -.190E+02 0.135E+01   -.193E-04 -.115E-03 0.270E-03
   -.635E+02 -.252E+02 0.101E+02   0.891E+02 0.446E+02 -.106E+02   -.257E+02 -.194E+02 0.488E+00   -.179E-03 0.496E-04 0.165E-03
   0.586E+02 0.312E+02 -.121E+02   -.838E+02 -.514E+02 0.125E+02   0.252E+02 0.202E+02 -.445E+00   -.294E-04 0.323E-03 -.322E-04
   0.641E+02 0.219E+02 0.193E+01   -.898E+02 -.408E+02 -.100E+01   0.258E+02 0.189E+02 -.924E+00   -.956E-05 0.121E-03 0.416E-03
   0.640E+02 0.264E+02 -.360E+00   -.899E+02 -.458E+02 0.121E+01   0.259E+02 0.194E+02 -.845E+00   0.175E-03 -.309E-04 -.640E-04
   0.562E+02 -.448E+02 -.110E+01   -.860E+02 0.572E+02 0.103E+01   0.298E+02 -.124E+02 0.727E-01   -.521E-04 0.614E-04 -.513E-03
   0.515E+02 -.428E+02 -.894E+01   -.807E+02 0.557E+02 0.824E+01   0.293E+02 -.130E+02 0.701E+00   0.298E-03 0.148E-03 0.442E-03
   0.542E+02 -.429E+02 0.815E+01   -.839E+02 0.555E+02 -.838E+01   0.297E+02 -.126E+02 0.235E+00   -.329E-04 0.198E-04 0.376E-03
   -.560E+02 0.463E+02 -.897E+01   0.860E+02 -.583E+02 0.901E+01   -.300E+02 0.121E+02 -.397E-01   -.718E-04 -.904E-04 -.489E-04
   -.512E+02 0.458E+02 0.455E+01   0.805E+02 -.587E+02 -.390E+01   -.293E+02 0.129E+02 -.661E+00   -.974E-04 -.173E-03 0.303E-03
   -.531E+02 0.415E+02 0.462E+01   0.828E+02 -.542E+02 -.423E+01   -.297E+02 0.127E+02 -.396E+00   0.245E-03 -.714E-04 -.266E-03
   0.540E+01 0.665E+02 0.617E+00   -.155E+01 -.986E+02 -.109E+01   -.385E+01 0.321E+02 0.474E+00   0.770E-04 0.329E-03 -.635E-03
   0.159E+02 0.678E+02 -.785E+01   -.123E+02 -.994E+02 0.742E+01   -.355E+01 0.316E+02 0.431E+00   -.189E-03 0.238E-03 0.329E-04
   0.838E+01 0.670E+02 0.839E+01   -.441E+01 -.990E+02 -.874E+01   -.397E+01 0.320E+02 0.349E+00   0.882E-04 -.774E-04 0.489E-03
   -.383E+01 -.657E+02 -.968E+01   0.207E+00 0.978E+02 0.102E+02   0.361E+01 -.321E+02 -.567E+00   0.255E-03 0.772E-04 -.360E-03
   -.125E+02 -.659E+02 0.405E+01   0.896E+01 0.977E+02 -.324E+01   0.350E+01 -.318E+02 -.807E+00   0.116E-03 -.159E-04 0.468E-03
   -.111E+02 -.680E+02 0.359E+01   0.706E+01 0.999E+02 -.316E+01   0.407E+01 -.319E+02 -.434E+00   0.256E-04 -.434E-04 -.629E-03
   -.867E+02 0.139E+02 -.869E+01   0.115E+03 0.778E+00 0.102E+02   -.284E+02 -.146E+02 -.147E+01   -.147E-04 -.152E-03 -.811E-03
   -.861E+02 0.115E+02 -.203E+02   0.115E+03 0.318E+01 0.229E+02   -.285E+02 -.146E+02 -.264E+01   -.190E-03 0.192E-03 0.311E-03
   -.848E+02 0.117E+02 0.421E+01   0.113E+03 0.326E+01 -.392E+01   -.283E+02 -.149E+02 -.298E+00   -.175E-03 0.141E-03 0.399E-03
   0.899E+02 -.154E+02 0.280E+01   -.119E+03 0.117E+01 -.495E+01   0.287E+02 0.143E+02 0.216E+01   -.208E-03 -.271E-03 -.480E-04
   0.885E+02 -.125E+02 0.150E+02   -.117E+03 -.210E+01 -.173E+02   0.287E+02 0.146E+02 0.225E+01   -.151E-03 -.432E-04 0.547E-03
   0.843E+02 -.108E+02 0.134E+02   -.113E+03 -.422E+01 -.154E+02   0.283E+02 0.150E+02 0.199E+01   0.338E-04 0.416E-04 -.384E-03
   0.342E+02 -.749E+02 0.422E+01   -.614E+02 0.914E+02 -.452E+01   0.272E+02 -.166E+02 0.269E+00   -.134E-03 -.514E-03 -.134E-02
   0.323E+02 -.837E+02 -.135E+02   -.594E+02 0.101E+03 0.153E+02   0.271E+02 -.177E+02 -.180E+01   -.352E-03 -.337E-03 0.344E-03
   0.326E+02 -.789E+02 0.713E+01   -.596E+02 0.959E+02 -.725E+01   0.270E+02 -.170E+02 0.107E+00   0.160E-03 0.378E-04 0.247E-03
   -.353E+02 0.718E+02 -.172E+02   0.625E+02 -.880E+02 0.184E+02   -.273E+02 0.161E+02 -.119E+01   -.196E-03 -.137E-03 -.195E-03
   -.341E+02 0.827E+02 0.125E+02   0.611E+02 -.100E+03 -.145E+02   -.270E+02 0.176E+02 0.199E+01   0.185E-04 0.156E-03 0.653E-03
   -.321E+02 0.812E+02 0.730E+01   0.592E+02 -.985E+02 -.834E+01   -.272E+02 0.173E+02 0.105E+01   -.361E-03 -.166E-03 -.444E-04
   0.480E+02 0.672E+02 -.254E+01   -.488E+02 -.991E+02 0.274E+01   0.779E+00 0.319E+02 -.216E+00   0.140E-03 -.207E-03 -.784E-03
   0.558E+02 0.736E+02 -.151E+02   -.576E+02 -.106E+03 0.172E+02   0.174E+01 0.324E+02 -.204E+01   0.576E-03 -.117E-04 0.527E-04
   0.524E+02 0.678E+02 0.579E+01   -.537E+02 -.998E+02 -.567E+01   0.123E+01 0.319E+02 -.126E+00   -.201E-03 -.430E-04 0.190E-03
   -.435E+02 -.663E+02 -.576E+01   0.439E+02 0.980E+02 0.591E+01   -.417E+00 -.317E+02 -.142E+00   0.105E-03 -.118E-03 0.690E-04
   -.542E+02 -.709E+02 0.131E+02   0.558E+02 0.103E+03 -.152E+02   -.167E+01 -.322E+02 0.216E+01   -.201E-03 -.342E-04 0.638E-03
   -.541E+02 -.706E+02 0.104E+02   0.555E+02 0.103E+03 -.118E+02   -.133E+01 -.322E+02 0.142E+01   0.311E-03 0.246E-03 -.230E-03
   0.135E+02 0.129E+01 0.437E+02   -.233E+02 -.185E+01 -.755E+02   0.980E+01 0.559E+00 0.317E+02   0.868E-03 -.190E-03 -.583E-03
   -.269E+01 -.712E+00 -.507E+02   0.411E+01 0.803E+00 0.826E+02   -.143E+01 -.881E-01 -.319E+02   -.875E-04 -.119E-04 0.832E-04
   -.112E+00 -.108E+00 0.319E+02   0.594E-01 0.184E+00 -.648E+02   0.489E-01 -.784E-01 0.329E+02   -.813E-04 -.578E-04 0.544E-03
   -.302E+02 -.401E+01 -.433E+02   0.483E+02 0.533E+01 0.711E+02   -.180E+02 -.131E+01 -.278E+02   -.147E-03 0.196E-04 -.222E-04
   0.373E+00 -.201E-02 0.466E+02   -.486E+00 0.268E-01 -.790E+02   0.111E+00 -.260E-01 0.323E+02   0.262E-04 -.249E-05 0.105E-03
   0.147E+01 -.189E+00 0.366E+02   -.245E+01 0.739E-01 -.688E+02   0.982E+00 0.122E+00 0.322E+02   -.168E-04 0.520E-04 -.654E-03
   0.101E+03 0.492E+02 0.606E+01   -.987E+02 -.495E+02 -.614E+01   -.201E+01 0.325E+00 0.741E-01   -.107E-03 -.620E-03 -.122E-02
   0.108E+03 0.496E+02 -.239E+02   -.106E+03 -.507E+02 0.239E+02   -.188E+01 0.108E+01 0.352E-01   0.217E-03 -.273E-03 0.303E-04
   0.106E+03 0.491E+02 0.158E+02   -.104E+03 -.497E+02 -.156E+02   -.199E+01 0.621E+00 -.165E+00   -.243E-04 -.423E-03 0.334E-03
   -.957E+02 -.519E+02 -.201E+02   0.937E+02 0.519E+02 0.202E+02   0.199E+01 0.155E-01 -.107E+00   0.205E-03 0.222E-03 -.346E-03
   -.109E+03 -.529E+02 0.213E+02   0.107E+03 0.539E+02 -.211E+02   0.186E+01 -.988E+00 -.156E+00   0.298E-03 -.442E-04 0.615E-03
   -.105E+03 -.489E+02 0.100E+02   0.104E+03 0.497E+02 -.100E+02   0.192E+01 -.789E+00 0.494E-02   0.131E-03 0.431E-03 -.827E-03
   -.862E+02 0.693E+02 0.656E+01   0.858E+02 -.673E+02 -.654E+01   0.409E+00 -.206E+01 -.150E-01   0.114E-03 0.833E-03 -.340E-03
   -.100E+03 0.685E+02 -.277E+02   0.100E+03 -.664E+02 0.276E+02   0.523E-02 -.208E+01 0.790E-01   0.162E-03 0.180E-03 0.431E-03
   -.937E+02 0.686E+02 0.162E+02   0.933E+02 -.665E+02 -.160E+02   0.422E+00 -.206E+01 -.195E+00   0.814E-04 -.467E-04 0.124E-02
   0.867E+02 -.705E+02 -.224E+02   -.860E+02 0.684E+02 0.220E+02   -.643E+00 0.213E+01 0.357E+00   -.502E-03 0.962E-04 -.877E-04
   0.977E+02 -.702E+02 0.229E+02   -.977E+02 0.680E+02 -.227E+02   -.214E-01 0.216E+01 -.182E+00   -.131E-03 -.266E-03 0.997E-03
   0.979E+02 -.680E+02 0.121E+02   -.975E+02 0.660E+02 -.120E+02   -.332E+00 0.201E+01 -.388E-01   0.333E-03 -.385E-03 -.473E-03
   -.104E+02 -.113E+03 0.639E+01   0.900E+01 0.111E+03 -.662E+01   0.139E+01 0.154E+01 0.231E+00   0.303E-03 0.253E-03 -.112E-02
   -.140E+02 -.119E+03 -.259E+02   0.121E+02 0.118E+03 0.258E+02   0.187E+01 0.106E+01 0.107E+00   -.231E-03 -.309E-04 0.416E-03
   -.104E+02 -.117E+03 0.149E+02   0.884E+01 0.116E+03 -.148E+02   0.153E+01 0.143E+01 -.119E+00   0.154E-03 0.251E-03 0.752E-03
   0.721E+01 0.109E+03 -.197E+02   -.590E+01 -.107E+03 0.200E+02   -.131E+01 -.165E+01 -.299E+00   0.154E-03 -.390E-03 -.806E-03
   0.991E+01 0.121E+03 0.222E+02   -.807E+01 -.120E+03 -.220E+02   -.183E+01 -.112E+01 -.179E+00   0.387E-04 -.624E-04 0.880E-03
   0.115E+02 0.117E+03 0.118E+02   -.989E+01 -.116E+03 -.117E+02   -.162E+01 -.128E+01 -.853E-01   -.600E-03 -.343E-03 -.799E-04
   0.133E+02 0.590E+01 -.674E+02   -.129E+02 -.572E+01 0.676E+02   -.344E+00 -.183E+00 -.195E+00   0.173E-03 0.847E-09 -.198E-03
   -.107E+01 0.282E+00 -.335E+02   0.106E+01 -.269E+00 0.339E+02   0.148E-01 -.145E-01 -.447E+00   -.181E-03 -.176E-05 0.129E-02
   -.173E+01 -.166E+01 -.474E+02   0.170E+01 0.172E+01 0.476E+02   0.190E-01 -.516E-01 -.251E+00   -.698E-03 0.552E-03 -.147E-02
   0.381E+01 0.192E+01 0.290E+02   -.375E+01 -.207E+01 -.295E+02   -.660E-01 0.158E+00 0.446E+00   -.329E-03 0.883E-04 0.549E-03
   0.578E+00 0.147E+00 0.644E+02   -.574E+00 -.151E+00 -.645E+02   -.578E-02 0.783E-03 0.136E+00   0.464E-04 -.259E-04 0.139E-02
   -.676E+01 -.369E+01 0.545E+02   0.658E+01 0.357E+01 -.549E+02   0.187E+00 0.110E+00 0.318E+00   0.551E-03 -.721E-03 -.138E-02
   0.445E+01 0.721E+01 -.576E+02   -.437E+01 -.720E+01 0.578E+02   -.818E-01 -.503E-02 -.172E+00   0.187E-03 -.371E-03 -.186E-02
   0.499E+00 0.447E+01 -.497E+02   -.524E+00 -.443E+01 0.497E+02   0.277E-01 -.369E-01 -.336E-01   0.995E-04 0.257E-03 0.277E-03
   -.668E+00 0.118E+01 -.427E+02   0.661E+00 -.115E+01 0.429E+02   0.121E-01 -.364E-01 -.183E+00   0.256E-03 -.364E-03 0.647E-03
   -.612E+01 -.548E+01 0.420E+02   0.595E+01 0.555E+01 -.423E+02   0.164E+00 -.706E-01 0.254E+00   -.281E-03 0.241E-03 -.135E-02
   0.208E+01 -.103E+01 0.471E+02   -.204E+01 0.966E+00 -.471E+02   -.392E-01 0.622E-01 -.405E-01   -.141E-03 0.142E-03 0.152E-02
   -.196E+01 -.252E+01 0.597E+02   0.194E+01 0.251E+01 -.598E+02   0.212E-01 0.114E-02 0.134E+00   -.105E-03 0.571E-03 0.456E-03
   0.844E+01 0.405E+02 -.188E+01   -.936E+01 -.399E+02 0.184E+01   0.930E+00 -.595E+00 0.303E-01   0.709E-03 -.119E-05 -.611E-03
   0.986E+01 0.384E+02 -.810E+01   -.110E+02 -.376E+02 0.799E+01   0.118E+01 -.798E+00 0.114E+00   -.249E-03 0.553E-03 -.254E-03
   0.949E+01 0.408E+02 0.674E+01   -.106E+02 -.402E+02 -.657E+01   0.109E+01 -.698E+00 -.179E+00   -.334E-04 -.717E-05 0.380E-03
   -.698E+01 -.389E+02 -.431E+01   0.779E+01 0.384E+02 0.449E+01   -.811E+00 0.511E+00 -.191E+00   0.927E-03 -.110E-03 -.200E-03
   -.892E+01 -.397E+02 0.641E+01   0.998E+01 0.389E+02 -.627E+01   -.105E+01 0.791E+00 -.140E+00   -.973E-04 -.145E-03 0.454E-03
   -.102E+02 -.395E+02 0.518E+01   0.112E+02 0.388E+02 -.510E+01   -.102E+01 0.653E+00 -.756E-01   -.563E-03 0.464E-03 -.129E-02
   -.386E+02 -.110E+02 0.273E+01   0.386E+02 0.974E+01 -.261E+01   0.108E-01 0.128E+01 -.116E+00   -.292E-03 -.506E-03 -.463E-03
   -.405E+02 -.142E+02 -.844E+01   0.403E+02 0.130E+02 0.833E+01   0.208E+00 0.128E+01 0.107E+00   -.686E-03 -.563E-03 0.631E-03
   -.405E+02 -.114E+02 0.730E+01   0.404E+02 0.101E+02 -.713E+01   0.591E-01 0.132E+01 -.165E+00   0.197E-04 0.227E-03 0.633E-04
   0.359E+02 0.110E+02 -.108E+02   -.360E+02 -.965E+01 0.107E+02   0.114E+00 -.140E+01 0.154E+00   -.289E-03 0.645E-03 -.133E-03
   0.389E+02 0.117E+02 0.600E+01   -.387E+02 -.103E+02 -.583E+01   -.155E+00 -.135E+01 -.159E+00   0.367E-04 0.373E-03 0.382E-03
   0.407E+02 0.131E+02 0.461E+01   -.406E+02 -.119E+02 -.450E+01   -.111E+00 -.117E+01 -.110E+00   -.130E-03 -.694E-04 -.375E-04
   0.311E+02 -.296E+02 0.100E+01   -.300E+02 0.302E+02 -.854E+00   -.116E+01 -.581E+00 -.147E+00   0.320E-03 -.363E-04 -.434E-03
   0.309E+02 -.279E+02 -.984E+01   -.297E+02 0.283E+02 0.981E+01   -.120E+01 -.403E+00 0.384E-01   0.761E-03 -.841E-04 0.359E-03
   0.311E+02 -.292E+02 0.682E+01   -.299E+02 0.298E+02 -.669E+01   -.118E+01 -.604E+00 -.127E+00   -.292E-03 -.565E-04 0.253E-03
   -.295E+02 0.304E+02 -.864E+01   0.284E+02 -.311E+02 0.847E+01   0.116E+01 0.719E+00 0.162E+00   -.105E-03 -.156E-03 0.176E-03
   -.301E+02 0.280E+02 0.622E+01   0.289E+02 -.286E+02 -.606E+01   0.127E+01 0.535E+00 -.162E+00   -.282E-03 -.814E-04 0.592E-03
   -.305E+02 0.292E+02 0.584E+01   0.295E+02 -.297E+02 -.574E+01   0.102E+01 0.450E+00 -.102E+00   0.405E-03 0.149E-03 -.421E-04
   0.278E+02 0.717E+00 0.598E+02   -.321E+02 -.104E+01 -.663E+02   0.429E+01 0.326E+00 0.651E+01   -.227E-04 0.287E-05 -.148E-03
   -.192E+00 0.297E-01 -.694E+02   0.216E+00 -.338E-01 0.773E+02   -.263E-01 0.482E-02 -.789E+01   0.727E-05 0.117E-04 0.183E-03
   -.149E+01 -.195E+00 -.709E+02   0.172E+01 0.216E+00 0.787E+02   -.229E+00 -.234E-01 -.784E+01   0.209E-04 -.842E-05 -.406E-04
   -.165E+02 -.680E+00 -.681E+02   0.187E+02 0.817E+00 0.756E+02   -.231E+01 -.138E+00 -.743E+01   -.814E-05 -.171E-04 -.178E-03
   0.206E+01 -.888E-01 0.678E+02   -.240E+01 0.750E-01 -.756E+02   0.331E+00 0.120E-01 0.784E+01   0.293E-04 -.146E-04 0.743E-05
   -.214E+00 0.100E+00 -.758E+02   0.229E+00 -.119E+00 0.837E+02   -.105E-01 0.191E-01 -.786E+01   -.229E-05 -.197E-04 0.241E-04
 -----------------------------------------------------------------------------------------------
   0.609E+01 0.145E+00 -.516E+02   0.355E-12 0.186E-12 0.711E-13   -.609E+01 -.150E+00 0.516E+02   0.977E-03 -.472E-03 -.365E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93642      0.73263      0.42319        -0.004134     -0.000791      0.004202
      2.97188      0.74918      7.31240         0.005155      0.001584     -0.001790
      2.87362      0.69858     14.27619        -0.000651      0.000276     -0.001696
      1.83508      7.52949      6.45023         0.006510      0.007016      0.004510
      1.80378      7.51520     13.35834         0.000726      0.003299      0.000599
      1.83603      7.53108     20.26745         0.007149     -0.001608      0.002985
      7.53447      2.10588      0.46561         0.021051     -0.010385      0.006643
      7.41465      2.18695      7.34739         0.003800     -0.004500     -0.002040
      7.52393      2.12291     14.28220         0.005757     -0.003372      0.001948
     -2.79666      6.19382      6.38327         0.002204     -0.003980      0.001739
     -2.64113      6.08671     13.35614        -0.002939      0.004805     -0.002298
     -2.66171      6.10860     20.24611        -0.005240      0.002276     -0.004594
      3.94751      5.44702      0.46803        -0.001765      0.021164      0.009672
      3.94462      5.30615      7.35748        -0.001718      0.001877     -0.001052
      3.94750      5.44922     14.28388        -0.002662      0.007434      0.001236
      0.84498      2.79174      6.39015        -0.002280     -0.005868     -0.004714
      0.83504      2.94310     13.35521        -0.000836     -0.004572     -0.003544
      0.83800      2.92066     20.24292         0.002457     -0.009767     -0.004019
      2.00396      7.60549      3.95108        -0.001555     -0.002189      0.005266
      1.99290      7.62746     10.86611         0.006265      0.000667      0.002708
      2.00075      7.62893     17.77086        -0.003161     -0.003428      0.001112
      2.81658      0.67990      2.92360         0.001269      0.004956      0.007258
      2.75277      0.63057      9.80714        -0.003160     -0.002851     -0.002803
      2.86678      0.70277     16.77895         0.001573      0.002179     -0.000045
     -2.71736      6.12006      3.88183         0.001009     -0.007307      0.002455
     -2.81837      6.18050     10.86292         0.006609     -0.004824     -0.004321
     -2.77626      6.15043     17.74801         0.003737     -0.004129     -0.004413
      7.52452      2.14638      2.97265        -0.015063      0.010421      0.006039
      7.58469      2.10601      9.83860        -0.003667      0.004170     -0.000539
      7.50289      2.13839     16.78594        -0.003144      0.004924      0.002293
      0.82668      2.85681      3.88811         0.001429      0.004919     -0.003040
      0.82655      2.73643     10.86215         0.000011      0.002510     -0.005338
      0.83564      2.78259     17.74464        -0.004568      0.005802     -0.001881
      3.96131      5.43349      2.97373        -0.002898     -0.018083      0.008844
      3.95005      5.51477      9.84758         0.001862     -0.006624      0.000546
      3.96374      5.43203     16.78696        -0.001156     -0.008654      0.002247
     -0.84838      4.03147      1.68853        -0.005340      0.004752      0.006951
     -0.83169      4.02647      8.58397        -0.000165     -0.002240     -0.003855
     -0.84667      4.02753     15.52445        -0.001158      0.000070      0.000685
      5.63696      4.24057      5.16642        -0.002268     -0.003476      0.002973
      5.61755      4.24679     12.10499         0.001101      0.000589      0.002235
      5.63210      4.23726     19.01090        -0.006288     -0.001408      0.000261
      1.71504      5.51627      1.72645        -0.002922     -0.001877      0.002439
      1.71145      5.52224      8.61493         0.003161      0.001563      0.005193
      1.71607      5.52818     15.54097         0.000214     -0.000172      0.001624
      3.07840      2.77118      5.13748        -0.001127      0.000936     -0.002387
      3.06686      2.73607     12.09074        -0.001225     -0.002217     -0.006109
      3.07508      2.76355     18.98634         0.004648     -0.003204     -0.004588
     -0.86368      6.98826      1.68666        -0.001673      0.002798      0.004165
     -0.87372      6.98583      8.58511         0.001034      0.000003     -0.001317
     -0.86062      6.99029     15.52845         0.003109      0.005785      0.001900
      5.67152      1.29021      5.18045        -0.006057      0.000925     -0.003586
      5.64485      1.28625     12.10100         0.001803      0.001967     -0.001346
      5.63666      1.28047     19.00749         0.005890     -0.001480     -0.000397
      5.03333      1.01864      1.76972        -0.002509     -0.001992     -0.004377
      5.01468      1.02236      8.73133         0.001132     -0.002212      0.009271
      5.02486      1.03041     15.54175         0.000858      0.005326     -0.004056
     -0.24060      7.26751      5.06912         0.002111     -0.002689      0.009483
     -0.25710      7.25601     11.96450         0.001807      0.001251     -0.001074
     -0.23348      7.23786     18.89255         0.004752     -0.003765      0.012396
      6.14989      3.81127      1.69394        -0.004299     -0.000837     -0.026502
      6.15835      3.86310      8.71167         0.000663      0.002084     -0.006437
      6.14890      3.82982     15.52358        -0.000998     -0.000924     -0.004333
     -1.36380      4.48083      5.20709        -0.000804     -0.006405      0.001599
     -1.37750      4.42475     11.97778         0.001157     -0.000700      0.005661
     -1.36211      4.42489     18.92823        -0.004544     -0.003963      0.005746
      3.17505      3.40680      1.71902        -0.002319     -0.002165     -0.015131
      3.13560      3.39007      8.73773        -0.000177     -0.001905     -0.006993
      3.16385      3.40977     15.53658        -0.000881     -0.000931     -0.005821
      1.60271      4.86440      5.16869         0.000255      0.000836      0.004947
      1.63456      4.86487     11.96873        -0.001542     -0.000638      0.003808
      1.63061      4.87961     18.90694         0.001794     -0.002181      0.005557
      0.03807      0.00145      1.79508         0.024834     -0.004609     -0.004275
      4.75455      8.27002      8.21827        -0.007766      0.002371     -0.002649
      0.00423      0.00051     15.71190        -0.003975     -0.002041      0.004265
      4.70575      8.26818      5.02422         0.002384      0.003546      0.018525
      0.00103     -0.00000     12.48026        -0.002174     -0.001126     -0.007263
     -4.75496      8.27185     19.28715        -0.002781      0.006828     -0.007647
      1.20971      2.11987      1.66419        -0.000296     -0.000198     -0.003216
      1.16726      2.03621      8.61847        -0.002714     -0.001906     -0.000393
      1.20495      2.08204     15.51273         0.001070     -0.000651      0.004947
      3.58349      6.10745      5.21605         0.006808     -0.002696      0.003277
      3.59368      6.23260     12.07647        -0.000333     -0.002204      0.000448
      3.59989      6.20804     18.98615        -0.009759      0.004516     -0.000619
      2.40147      8.26346      1.70040         0.001689     -0.001344     -0.001031
      7.18063      0.00998      8.63314        -0.004921      0.002483      0.000192
      2.37603      8.26819     15.52222         0.002169     -0.000788     -0.009439
      2.35493      0.00822      5.13853         0.010785      0.007778     -0.007886
     -2.41905      8.27213     12.06553        -0.001078     -0.000935     -0.009321
     -2.37192      8.26542     18.97137        -0.002939      0.006593      0.006558
      5.99346      6.15794      1.66951         0.001523      0.010833      0.001440
      5.94505      6.24239      8.62669         0.000153      0.004423      0.000978
     -3.56774      6.19051     15.51548         0.000602      0.000847      0.005086
     -1.21445      2.14188      5.20059         0.004582      0.001430      0.003694
     -1.17666      2.04259     12.07265         0.004223      0.002382      0.000486
     -1.18095      2.05727     18.97939        -0.007688     -0.002135     -0.002274
      0.03497      5.57382      6.88470        -0.000493     -0.006550      0.003104
      0.00623      5.51765     13.77647         0.000667     -0.001278      0.004342
      0.01928      5.52195     20.69091        -0.004117      0.012377      0.005340
      4.77316      2.74355      6.91851        -0.006012      0.003734     -0.000653
      4.77119      2.75293     13.80811        -0.002384     -0.003354     -0.001154
      4.76024      2.72793     20.71314         0.010866     -0.006757     -0.006027
      4.80488      2.76064      3.45692        -0.003527      0.002232     -0.006604
      4.78888      2.76808     10.40167         0.003304      0.005811     -0.003843
      4.78880      2.76373     17.27726         0.004976     -0.003930     -0.005597
     -0.02143      5.49987      3.40769        -0.010205      0.000993      0.002823
     -0.00880      5.51051     10.29673        -0.001288     -0.003676      0.000645
     -0.00721      5.50205     17.21427        -0.000211     -0.000946      0.003694
      3.67509      0.24679      1.70333         0.001787      0.001117     -0.005046
      3.66324      0.24672      8.60989         0.001554     -0.001378      0.003833
      3.67145      0.24829     15.53240         0.000038     -0.002902     -0.000979
      1.12143      8.02986      5.16084         0.001172     -0.006973     -0.006051
      1.09808      8.02547     12.07180         0.002620      0.000557     -0.000127
      1.11377      8.02406     18.98270         0.001684     -0.006476      0.003579
      7.51075      3.04236      1.70459         0.002422      0.004011      0.000733
      7.50058      3.07008      8.62321         0.000593     -0.001512     -0.001533
      7.50343      3.04942     15.52945         0.004274      0.003939      0.003321
     -2.73043      5.23952      5.16003         0.001981     -0.000672      0.000277
     -2.72268      5.21351     12.07474         0.003582      0.000004      0.003127
     -2.71270      5.20750     18.98163        -0.001534     -0.001609      0.002850
      3.16598      4.96991      1.72398        -0.004070      0.002004     -0.001467
      3.15054      4.94800      8.64414        -0.001165      0.002058      0.001170
      3.16345      4.97308     15.53864        -0.005688      0.001502      0.002796
      1.62191      3.30038      5.14501        -0.003159      0.001142     -0.007479
      1.62414      3.30563     12.06730        -0.000694      0.001377     -0.000211
      1.62989      3.31901     18.96697        -0.003209      0.000553      0.002382
      4.17172      8.22792      4.20508         0.014263      0.004701     -0.001707
     -4.77169      8.27177     13.45903        -0.002162      0.000789     -0.013551
      0.05020      0.00242     20.26717         0.001622     -0.001853     -0.013883
      0.32738      0.01841      2.73022        -0.030759     -0.000134      0.021498
      4.71291      8.26850      7.23849        -0.001934     -0.001744     -0.001404
     -4.77046      8.27052     16.68995         0.003640      0.000598      0.005159
 -----------------------------------------------------------------------------------
    total drift:                                0.003216     -0.004918     -0.008554


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63414333 eV

  energy  without entropy=     -934.63414333  energy(sigma->0) =     -934.63414333
 
 d Force = 0.8141877E-03[ 0.561E-03, 0.107E-02]  d Energy = 0.8148128E-03-0.625E-06
 d Force = 0.4059646E-01[ 0.382E-01, 0.430E-01]  d Ewald  = 0.4059488E-01 0.158E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.22862      0.55603     -0.15406
      0.55602    -44.02148     -0.00149
     -0.15406     -0.00149    -45.99577
  FORCES: max atom, RMS     0.037527    0.009362
  FORCE total and by dimension    0.107562    0.030759
  Stress total and by dimension   79.276162   47.228617
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.223E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9411
 eigenvalue spectrum of G is  6.5451  0.1048  2.1733


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61316.23 KBytes
  max/ min on nodes  :       5743.08       4783.71

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.32: real time   12.38


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.87: real time    1.87
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.96: real time    1.96

 eigenvalue-minimisations  :  4500
 total energy-change (2. order) :-0.1823344E-03  (-0.1993630E-02)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604564 magnetization 

 Broyden mixing:
  rms(total) = 0.33190E-02    rms(broyden)= 0.33027E-02
  rms(prec ) = 0.33839E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95045187
  -Hartree energ DENC   =    -17284.00491287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55097708
  PAW double counting   =    101738.41866190  -101734.69228972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60371353
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63432662 eV

  energy without entropy =     -934.63432662  energy(sigma->0) =     -934.63432662


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4177
 total energy-change (2. order) :-0.4786707E-04  (-0.5630699E-04)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604573 magnetization 

 Broyden mixing:
  rms(total) = 0.13348E-02    rms(broyden)= 0.13301E-02
  rms(prec ) = 0.14069E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0153
  1.0153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95045187
  -Hartree energ DENC   =    -17283.99972819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55047881
  PAW double counting   =    101738.22498006  -101734.49868140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60837430
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63437449 eV

  energy without entropy =     -934.63437449  energy(sigma->0) =     -934.63437449


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5082
 total energy-change (2. order) : 0.5347538E-05  (-0.1863348E-05)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604357 magnetization 

 Broyden mixing:
  rms(total) = 0.79733E-03    rms(broyden)= 0.79661E-03
  rms(prec ) = 0.84607E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6289
  1.0482  2.2096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95045187
  -Hartree energ DENC   =    -17284.00201425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55056823
  PAW double counting   =    101738.16254001  -101734.43613571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60627793
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63436914 eV

  energy without entropy =     -934.63436914  energy(sigma->0) =     -934.63436914


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  3925
 total energy-change (2. order) : 0.1082255E-05  (-0.9922766E-06)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604122 magnetization 

 Broyden mixing:
  rms(total) = 0.21893E-03    rms(broyden)= 0.21851E-03
  rms(prec ) = 0.23372E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3667
  2.2351  0.9325  0.9325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95045187
  -Hartree energ DENC   =    -17284.00383946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55061309
  PAW double counting   =    101738.07011001  -101734.34342936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60477286
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63436806 eV

  energy without entropy =     -934.63436806  energy(sigma->0) =     -934.63436806


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.46: real time    0.47
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.1786248E-06  (-0.4574285E-07)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604122 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95045187
  -Hartree energ DENC   =    -17284.00324728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55056630
  PAW double counting   =    101738.05995021  -101734.33322178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60536585
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63436788 eV

  energy without entropy =     -934.63436788  energy(sigma->0) =     -934.63436788


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




 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 -71.4968       2 -71.4737       3 -71.4847       4 -71.5020       5 -71.4764
       6 -71.4801       7 -71.5210       8 -71.5023       9 -71.4836      10 -71.5407
      11 -71.4673      12 -71.4927      13 -71.5108      14 -71.5283      15 -71.4811
      16 -71.5227      17 -71.4652      18 -71.5041      19 -71.5268      20 -71.4958
      21 -71.4838      22 -71.4915      23 -71.4884      24 -71.4524      25 -71.5106
      26 -71.4859      27 -71.4981      28 -71.4974      29 -71.5021      30 -71.4518
      31 -71.4964      32 -71.4808      33 -71.5053      34 -71.4840      35 -71.5094
      36 -71.4519      37 -71.7379      38 -71.7306      39 -71.7028      40 -71.7578
      41 -71.7264      42 -71.7039      43 -71.7269      44 -71.7508      45 -71.6995
      46 -71.7378      47 -71.7249      48 -71.7126      49 -71.6989      50 -71.7498
      51 -71.6977      52 -71.7018      53 -71.7293      54 -71.7062      55 -71.6956
      56 -71.7094      57 -71.6908      58 -71.6914      59 -71.6967      60 -71.6889
      61 -71.7339      62 -71.7016      63 -71.6923      64 -71.7778      65 -71.6924
      66 -71.6902      67 -71.7199      68 -71.7031      69 -71.6901      70 -71.7552
      71 -71.6882      72 -71.6908      73 -71.2604      74 -71.0313      75 -71.2197
      76 -71.3300      77 -71.0647      78 -71.1055      79 -44.6403      80 -44.6151
      81 -44.6010      82 -44.6955      83 -44.5967      84 -44.6113      85 -44.6745
      86 -44.6082      87 -44.6097      88 -44.7487      89 -44.6125      90 -44.5945
      91 -44.6115      92 -44.6285      93 -44.6015      94 -44.6408      95 -44.5966
      96 -44.6200      97 -44.8577      98 -44.9591      99 -44.9162     100 -44.9828
     101 -44.8284     102 -44.8482     103 -44.8447     104 -44.8424     105 -44.8700
     106 -44.8744     107 -44.8480     108 -44.7689     109 -86.5465     110 -86.5544
     111 -86.5279     112 -86.5586     113 -86.5460     114 -86.5372     115 -86.5674
     116 -86.5536     117 -86.5282     118 -86.5905     119 -86.5388     120 -86.5405
     121 -86.5567     122 -86.5666     123 -86.5281     124 -86.5723     125 -86.5374
     126 -86.5472     127 -36.2137     128 -35.7069     129 -35.7248     130 -36.0811
     131 -35.5965     132 -35.9741
 
 
 
 E-fermi :   2.0573     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0880      2.00000
      2     -36.0646      2.00000
      3     -36.0272      2.00000
      4     -35.9934      2.00000
      5     -35.9884      2.00000
      6     -35.9801      2.00000
      7     -35.9698      2.00000
      8     -35.9679      2.00000
      9     -35.9650      2.00000
     10     -35.9569      2.00000
     11     -35.9436      2.00000
     12     -35.8937      2.00000
     13     -35.8645      2.00000
     14     -35.8232      2.00000
     15     -35.7956      2.00000
     16     -35.7707      2.00000
     17     -35.7672      2.00000
     18     -35.7497      2.00000
     19     -35.7428      2.00000
     20     -35.7402      2.00000
     21     -35.7370      2.00000
     22     -35.7350      2.00000
     23     -35.7341      2.00000
     24     -35.7335      2.00000
     25     -35.7314      2.00000
     26     -35.7271      2.00000
     27     -35.7256      2.00000
     28     -35.7202      2.00000
     29     -35.7193      2.00000
     30     -35.7183      2.00000
     31     -18.3234      2.00000
     32     -18.2988      2.00000
     33     -18.2940      2.00000
     34     -18.2889      2.00000
     35     -18.2722      2.00000
     36     -18.2584      2.00000
     37     -18.2530      2.00000
     38     -18.2488      2.00000
     39     -18.2431      2.00000
     40     -18.2230      2.00000
     41     -18.2170      2.00000
     42     -18.1705      2.00000
     43     -18.1654      2.00000
     44     -18.1596      2.00000
     45     -18.1538      2.00000
     46     -18.1452      2.00000
     47     -18.0730      2.00000
     48     -18.0618      2.00000
     49     -17.5652      2.00000
     50     -17.4487      2.00000
     51     -17.4451      2.00000
     52     -17.3118      2.00000
     53     -17.2909      2.00000
     54     -17.2722      2.00000
     55     -17.2561      2.00000
     56     -17.2520      2.00000
     57     -17.2356      2.00000
     58     -17.2315      2.00000
     59     -17.2252      2.00000
     60     -17.2237      2.00000
     61     -17.2124      2.00000
     62     -17.1867      2.00000
     63     -17.1829      2.00000
     64     -17.1816      2.00000
     65     -17.1778      2.00000
     66     -17.1739      2.00000
     67     -17.1608      2.00000
     68     -17.1433      2.00000
     69     -17.1271      2.00000
     70     -17.1134      2.00000
     71     -17.1091      2.00000
     72     -17.1035      2.00000
     73     -17.0956      2.00000
     74     -17.0859      2.00000
     75     -17.0834      2.00000
     76     -17.0792      2.00000
     77     -17.0744      2.00000
     78     -17.0724      2.00000
     79     -17.0716      2.00000
     80     -17.0582      2.00000
     81     -17.0578      2.00000
     82     -17.0463      2.00000
     83     -17.0401      2.00000
     84     -17.0366      2.00000
     85     -17.0344      2.00000
     86     -17.0290      2.00000
     87     -17.0264      2.00000
     88     -17.0039      2.00000
     89     -16.9894      2.00000
     90     -16.9651      2.00000
     91     -16.9625      2.00000
     92     -16.9547      2.00000
     93     -16.9484      2.00000
     94     -16.9414      2.00000
     95     -16.9366      2.00000
     96     -16.9122      2.00000
     97     -16.9059      2.00000
     98     -16.8995      2.00000
     99     -16.8948      2.00000
    100     -16.8933      2.00000
    101     -16.8897      2.00000
    102     -16.8849      2.00000
    103     -16.8802      2.00000
    104     -16.8763      2.00000
    105     -16.8741      2.00000
    106     -16.8721      2.00000
    107     -16.8692      2.00000
    108     -16.8610      2.00000
    109     -16.8563      2.00000
    110     -16.8547      2.00000
    111     -16.8472      2.00000
    112     -16.8422      2.00000
    113     -16.8379      2.00000
    114     -16.8369      2.00000
    115     -16.8311      2.00000
    116     -16.8098      2.00000
    117     -16.8051      2.00000
    118     -16.7939      2.00000
    119     -16.7879      2.00000
    120     -16.7819      2.00000
    121     -16.7802      2.00000
    122     -16.7392      2.00000
    123     -16.7321      2.00000
    124     -16.7061      2.00000
    125     -16.6956      2.00000
    126     -16.6922      2.00000
    127     -16.6901      2.00000
    128     -16.6892      2.00000
    129     -16.6860      2.00000
    130     -16.6821      2.00000
    131     -16.6466      2.00000
    132     -16.6422      2.00000
    133     -16.6393      2.00000
    134     -16.6322      2.00000
    135     -16.6109      2.00000
    136     -16.6102      2.00000
    137     -16.5985      2.00000
    138     -16.5964      2.00000
    139     -15.5868      2.00000
    140     -15.4472      2.00000
    141     -15.4386      2.00000
    142     -15.4354      2.00000
    143     -15.4264      2.00000
    144     -15.3874      2.00000
    145     -15.3842      2.00000
    146     -15.3771      2.00000
    147     -15.3722      2.00000
    148     -15.3634      2.00000
    149     -15.3549      2.00000
    150     -15.3443      2.00000
    151     -15.3202      2.00000
    152     -15.3172      2.00000
    153     -15.3115      2.00000
    154     -15.3090      2.00000
    155     -15.2606      2.00000
    156     -15.2412      2.00000
    157     -15.2375      2.00000
    158     -15.2352      2.00000
    159     -15.2278      2.00000
    160     -15.2266      2.00000
    161     -15.2197      2.00000
    162     -15.2058      2.00000
    163     -15.2047      2.00000
    164     -15.1917      2.00000
    165     -15.1888      2.00000
    166     -15.1853      2.00000
    167     -15.1815      2.00000
    168     -15.1763      2.00000
    169     -15.1698      2.00000
    170     -15.1672      2.00000
    171     -15.1630      2.00000
    172     -15.1537      2.00000
    173     -15.1429      2.00000
    174     -15.1401      2.00000
    175     -15.1212      2.00000
    176     -15.0947      2.00000
    177     -15.0934      2.00000
    178     -15.0904      2.00000
    179     -15.0878      2.00000
    180     -15.0840      2.00000
    181     -15.0803      2.00000
    182     -15.0558      2.00000
    183     -15.0546      2.00000
    184     -15.0452      2.00000
    185     -15.0404      2.00000
    186     -15.0359      2.00000
    187     -15.0323      2.00000
    188     -15.0154      2.00000
    189     -15.0106      2.00000
    190     -14.9549      2.00000
    191     -14.9507      2.00000
    192     -14.9479      2.00000
    193     -14.9334      2.00000
    194     -14.8062      2.00000
    195     -14.7858      2.00000
    196     -14.6623      2.00000
    197     -14.6351      2.00000
    198     -14.5973      2.00000
    199      -5.3286      2.00000
    200      -5.1809      2.00000
    201      -5.1789      2.00000
    202      -5.0027      2.00000
    203      -4.9982      2.00000
    204      -4.9322      2.00000
    205      -4.9278      2.00000
    206      -4.9114      2.00000
    207      -4.9094      2.00000
    208      -4.9028      2.00000
    209      -4.8967      2.00000
    210      -4.8532      2.00000
    211      -4.8432      2.00000
    212      -4.8285      2.00000
    213      -4.8234      2.00000
    214      -4.8230      2.00000
    215      -4.8128      2.00000
    216      -4.8100      2.00000
    217      -3.2819      2.00000
    218      -3.1296      2.00000
    219      -3.0818      2.00000
    220      -3.0739      2.00000
    221      -3.0427      2.00000
    222      -3.0251      2.00000
    223      -3.0185      2.00000
    224      -3.0151      2.00000
    225      -3.0100      2.00000
    226      -2.9924      2.00000
    227      -2.9889      2.00000
    228      -2.9838      2.00000
    229      -2.9829      2.00000
    230      -2.9795      2.00000
    231      -2.9753      2.00000
    232      -2.9362      2.00000
    233      -2.9311      2.00000
    234      -2.9245      2.00000
    235      -2.8692      2.00000
    236      -2.8595      2.00000
    237      -2.8063      2.00000
    238      -2.7823      2.00000
    239      -2.7735      2.00000
    240      -2.7462      2.00000
    241      -2.7439      2.00000
    242      -2.7262      2.00000
    243      -2.6903      2.00000
    244      -2.6523      2.00000
    245      -2.6447      2.00000
    246      -2.6438      2.00000
    247      -2.6393      2.00000
    248      -2.6302      2.00000
    249      -2.6140      2.00000
    250      -2.6014      2.00000
    251      -2.5734      2.00000
    252      -2.5585      2.00000
    253      -2.5521      2.00000
    254      -2.5478      2.00000
    255      -2.5433      2.00000
    256      -2.5418      2.00000
    257      -2.5059      2.00000
    258      -2.4811      2.00000
    259      -2.4727      2.00000
    260      -2.4687      2.00000
    261      -2.4608      2.00000
    262      -2.4584      2.00000
    263      -2.4436      2.00000
    264      -2.4252      2.00000
    265      -2.4240      2.00000
    266      -2.4188      2.00000
    267      -2.4113      2.00000
    268      -2.4106      2.00000
    269      -2.4044      2.00000
    270      -2.3575      2.00000
    271      -2.3337      2.00000
    272      -2.3308      2.00000
    273      -2.3011      2.00000
    274      -2.0352      2.00000
    275      -1.9045      2.00000
    276      -1.7403      2.00000
    277      -1.1081      2.00000
    278      -1.0910      2.00000
    279      -1.0832      2.00000
    280      -1.0582      2.00000
    281      -1.0423      2.00000
    282      -1.0090      2.00000
    283      -0.8886      2.00000
    284      -0.8728      2.00000
    285      -0.8692      2.00000
    286      -0.8586      2.00000
    287      -0.7940      2.00000
    288      -0.7850      2.00000
    289      -0.7468      2.00000
    290      -0.7362      2.00000
    291      -0.7178      2.00000
    292      -0.6922      2.00000
    293      -0.6872      2.00000
    294      -0.6852      2.00000
    295      -0.6730      2.00000
    296      -0.6651      2.00000
    297      -0.6488      2.00000
    298      -0.6136      2.00000
    299      -0.5308      2.00000
    300      -0.5183      2.00000
    301      -0.5153      2.00000
    302      -0.5058      2.00000
    303      -0.5049      2.00000
    304      -0.4979      2.00000
    305      -0.4937      2.00000
    306      -0.4718      2.00000
    307      -0.4639      2.00000
    308      -0.4616      2.00000
    309      -0.4523      2.00000
    310      -0.4455      2.00000
    311      -0.4353      2.00000
    312      -0.4024      2.00000
    313      -0.3986      2.00000
    314      -0.3909      2.00000
    315      -0.3804      2.00000
    316      -0.3599      2.00000
    317      -0.3511      2.00000
    318      -0.3471      2.00000
    319      -0.3350      2.00000
    320      -0.3242      2.00000
    321      -0.3133      2.00000
    322      -0.2989      2.00000
    323      -0.2954      2.00000
    324      -0.2785      2.00000
    325      -0.2701      2.00000
    326      -0.2617      2.00000
    327      -0.2607      2.00000
    328      -0.2468      2.00000
    329      -0.0614      2.00000
    330      -0.0584      2.00000
    331       0.0073      2.00000
    332       0.0167      2.00000
    333       0.0394      2.00000
    334       0.0431      2.00000
    335       0.0463      2.00000
    336       0.0492      2.00000
    337       0.0523      2.00000
    338       0.0997      2.00000
    339       0.1053      2.00000
    340       0.1168      2.00000
    341       0.1229      2.00000
    342       0.1293      2.00000
    343       0.1376      2.00000
    344       0.1735      2.00000
    345       0.1843      2.00000
    346       0.1901      2.00000
    347       0.1920      2.00000
    348       0.1961      2.00000
    349       0.2040      2.00000
    350       0.2060      2.00000
    351       0.2393      2.00000
    352       0.2463      2.00000
    353       0.2561      2.00000
    354       0.2628      2.00000
    355       0.2764      2.00000
    356       0.2808      2.00000
    357       0.2924      2.00000
    358       0.2951      2.00000
    359       0.3754      2.00000
    360       0.3897      2.00000
    361       0.4083      2.00000
    362       0.4145      2.00000
    363       0.4224      2.00000
    364       0.4574      2.00000
    365       0.4730      2.00000
    366       0.6860      2.00000
    367       0.8725      2.00000
    368       0.8947      2.00000
    369       0.9258      2.00000
    370       0.9449      2.00000
    371       0.9508      2.00000
    372       0.9619      2.00000
    373       0.9816      2.00000
    374       0.9929      2.00000
    375       0.9944      2.00000
    376       0.9988      2.00000
    377       1.0269      2.00000
    378       1.0403      2.00000
    379       1.0643      2.00000
    380       1.1277      2.00000
    381       1.1321      2.00000
    382       1.1909      2.00000
    383       1.1969      2.00000
    384       1.2050      2.00000
    385       1.2410      2.00000
    386       1.2424      2.00000
    387       1.2492      2.00000
    388       1.2523      2.00000
    389       1.2563      2.00000
    390       1.2593      2.00000
    391       1.2675      2.00000
    392       1.2706      2.00000
    393       1.2960      2.00000
    394       1.3005      2.00000
    395       1.3084      2.00000
    396       1.3089      2.00000
    397       1.3219      2.00000
    398       1.3396      2.00000
    399       1.3628      2.00000
    400       1.3778      2.00000
    401       1.3841      2.00000
    402       1.3979      2.00000
    403       1.4095      2.00000
    404       1.4266      2.00000
    405       1.4300      2.00000
    406       1.4426      2.00000
    407       1.4578      2.00000
    408       1.4865      2.00000
    409       1.4906      2.00000
    410       1.5323      2.00000
    411       1.5379      2.00000
    412       1.5402      2.00000
    413       1.5694      2.00000
    414       1.5705      2.00000
    415       1.6326      2.00000
    416       1.6357      2.00000
    417       1.6452      2.00000
    418       1.6544      2.00000
    419       1.6593      2.00000
    420       1.6812      2.00000
    421       1.6878      2.00000
    422       1.6888      2.00000
    423       1.6986      2.00000
    424       1.7090      2.00000
    425       1.7175      2.00000
    426       1.7287      2.00000
    427       1.7372      2.00000
    428       1.7435      2.00000
    429       1.7674      2.00000
    430       1.7837      2.00000
    431       1.8020      2.00000
    432       1.8065      2.00000
    433       7.1182      0.00000
    434       7.7067      0.00000
    435       7.8082      0.00000
    436       8.1710      0.00000
    437       8.3849      0.00000
    438       8.4671      0.00000
    439       8.4934      0.00000
    440       8.5178      0.00000
    441       8.5369      0.00000
    442       8.5613      0.00000
    443       8.5649      0.00000
    444       8.5768      0.00000
    445       8.5857      0.00000
    446       8.5962      0.00000
    447       8.6356      0.00000
    448       8.6543      0.00000
    449       8.6712      0.00000
    450       8.6947      0.00000
    451       8.7222      0.00000
    452       8.7263      0.00000
    453       8.7353      0.00000
    454       8.7413      0.00000
    455       8.7874      0.00000
    456       8.8018      0.00000
    457       8.8891      0.00000
    458       8.9249      0.00000
    459       8.9330      0.00000
    460       8.9795      0.00000
    461       9.0169      0.00000
    462       9.0335      0.00000
    463       9.0362      0.00000
    464       9.0505      0.00000
    465       9.0551      0.00000
    466       9.0637      0.00000
    467       9.0749      0.00000
    468       9.0828      0.00000
    469       9.0901      0.00000
    470       9.1266      0.00000
    471       9.1372      0.00000
    472       9.1598      0.00000
    473       9.1912      0.00000
    474       9.2010      0.00000
    475       9.2195      0.00000
    476       9.2354      0.00000
    477       9.2419      0.00000
    478       9.2448      0.00000
    479       9.2583      0.00000
    480       9.2603      0.00000
    481       9.2648      0.00000
    482       9.2794      0.00000
    483       9.2842      0.00000
    484       9.2950      0.00000
    485       9.3266      0.00000
    486       9.3378      0.00000
    487       9.3576      0.00000
    488       9.3713      0.00000
    489       9.3805      0.00000
    490       9.4691      0.00000
    491       9.4925      0.00000
    492       9.5003      0.00000
    493       9.5059      0.00000
    494       9.5219      0.00000
    495       9.5273      0.00000
    496       9.5352      0.00000
    497       9.5395      0.00000
    498       9.5502      0.00000
    499       9.5557      0.00000
    500       9.5659      0.00000
    501       9.5714      0.00000
    502       9.5780      0.00000
    503       9.5898      0.00000
    504       9.5950      0.00000
    505       9.6097      0.00000
    506       9.6142      0.00000
    507       9.6362      0.00000
    508       9.6468      0.00000
    509       9.6611      0.00000
    510       9.6680      0.00000
    511       9.6764      0.00000
    512       9.6780      0.00000
    513       9.6969      0.00000
    514       9.7017      0.00000
    515       9.7082      0.00000
    516       9.7297      0.00000
    517       9.7393      0.00000
    518       9.7507      0.00000
    519       9.7924      0.00000
    520       9.8049      0.00000
    521       9.8123      0.00000
    522       9.8382      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0880      2.00000
      2     -36.0645      2.00000
      3     -36.0272      2.00000
      4     -35.9934      2.00000
      5     -35.9884      2.00000
      6     -35.9801      2.00000
      7     -35.9698      2.00000
      8     -35.9679      2.00000
      9     -35.9650      2.00000
     10     -35.9569      2.00000
     11     -35.9436      2.00000
     12     -35.8937      2.00000
     13     -35.8645      2.00000
     14     -35.8232      2.00000
     15     -35.7956      2.00000
     16     -35.7707      2.00000
     17     -35.7672      2.00000
     18     -35.7497      2.00000
     19     -35.7429      2.00000
     20     -35.7402      2.00000
     21     -35.7370      2.00000
     22     -35.7350      2.00000
     23     -35.7341      2.00000
     24     -35.7335      2.00000
     25     -35.7314      2.00000
     26     -35.7271      2.00000
     27     -35.7256      2.00000
     28     -35.7202      2.00000
     29     -35.7193      2.00000
     30     -35.7183      2.00000
     31     -18.3201      2.00000
     32     -18.3040      2.00000
     33     -18.2924      2.00000
     34     -18.2887      2.00000
     35     -18.2808      2.00000
     36     -18.2773      2.00000
     37     -18.2586      2.00000
     38     -18.2493      2.00000
     39     -18.2353      2.00000
     40     -18.2270      2.00000
     41     -18.2171      2.00000
     42     -18.2055      2.00000
     43     -18.1634      2.00000
     44     -18.1622      2.00000
     45     -18.1262      2.00000
     46     -18.1224      2.00000
     47     -18.1169      2.00000
     48     -18.0244      2.00000
     49     -17.4202      2.00000
     50     -17.3960      2.00000
     51     -17.3685      2.00000
     52     -17.3660      2.00000
     53     -17.3487      2.00000
     54     -17.3423      2.00000
     55     -17.2820      2.00000
     56     -17.2534      2.00000
     57     -17.2432      2.00000
     58     -17.2276      2.00000
     59     -17.2243      2.00000
     60     -17.2230      2.00000
     61     -17.2101      2.00000
     62     -17.2023      2.00000
     63     -17.1936      2.00000
     64     -17.1801      2.00000
     65     -17.1717      2.00000
     66     -17.1616      2.00000
     67     -17.1547      2.00000
     68     -17.1492      2.00000
     69     -17.1412      2.00000
     70     -17.1311      2.00000
     71     -17.1236      2.00000
     72     -17.1208      2.00000
     73     -17.1112      2.00000
     74     -17.1082      2.00000
     75     -17.1020      2.00000
     76     -17.0889      2.00000
     77     -17.0774      2.00000
     78     -17.0581      2.00000
     79     -17.0570      2.00000
     80     -17.0527      2.00000
     81     -17.0453      2.00000
     82     -17.0421      2.00000
     83     -17.0375      2.00000
     84     -17.0352      2.00000
     85     -17.0179      2.00000
     86     -17.0157      2.00000
     87     -17.0028      2.00000
     88     -16.9939      2.00000
     89     -16.9891      2.00000
     90     -16.9747      2.00000
     91     -16.9639      2.00000
     92     -16.9512      2.00000
     93     -16.9393      2.00000
     94     -16.9368      2.00000
     95     -16.9234      2.00000
     96     -16.9209      2.00000
     97     -16.9145      2.00000
     98     -16.9096      2.00000
     99     -16.9011      2.00000
    100     -16.8966      2.00000
    101     -16.8899      2.00000
    102     -16.8867      2.00000
    103     -16.8864      2.00000
    104     -16.8855      2.00000
    105     -16.8703      2.00000
    106     -16.8674      2.00000
    107     -16.8635      2.00000
    108     -16.8614      2.00000
    109     -16.8580      2.00000
    110     -16.8515      2.00000
    111     -16.8454      2.00000
    112     -16.8422      2.00000
    113     -16.8354      2.00000
    114     -16.8279      2.00000
    115     -16.8252      2.00000
    116     -16.8053      2.00000
    117     -16.7976      2.00000
    118     -16.7947      2.00000
    119     -16.7894      2.00000
    120     -16.7845      2.00000
    121     -16.7822      2.00000
    122     -16.7635      2.00000
    123     -16.7402      2.00000
    124     -16.7309      2.00000
    125     -16.7161      2.00000
    126     -16.7113      2.00000
    127     -16.6888      2.00000
    128     -16.6783      2.00000
    129     -16.6616      2.00000
    130     -16.6593      2.00000
    131     -16.6446      2.00000
    132     -16.6356      2.00000
    133     -16.6263      2.00000
    134     -16.6249      2.00000
    135     -16.6205      2.00000
    136     -16.6195      2.00000
    137     -16.6019      2.00000
    138     -16.6000      2.00000
    139     -15.5177      2.00000
    140     -15.4820      2.00000
    141     -15.4310      2.00000
    142     -15.4252      2.00000
    143     -15.4201      2.00000
    144     -15.4176      2.00000
    145     -15.3845      2.00000
    146     -15.3833      2.00000
    147     -15.3720      2.00000
    148     -15.3539      2.00000
    149     -15.3496      2.00000
    150     -15.3435      2.00000
    151     -15.3419      2.00000
    152     -15.3261      2.00000
    153     -15.3164      2.00000
    154     -15.3101      2.00000
    155     -15.3059      2.00000
    156     -15.3017      2.00000
    157     -15.2617      2.00000
    158     -15.2575      2.00000
    159     -15.2519      2.00000
    160     -15.2511      2.00000
    161     -15.2181      2.00000
    162     -15.2164      2.00000
    163     -15.2085      2.00000
    164     -15.2065      2.00000
    165     -15.2010      2.00000
    166     -15.1945      2.00000
    167     -15.1799      2.00000
    168     -15.1761      2.00000
    169     -15.1660      2.00000
    170     -15.1614      2.00000
    171     -15.1337      2.00000
    172     -15.1252      2.00000
    173     -15.1154      2.00000
    174     -15.1111      2.00000
    175     -15.1051      2.00000
    176     -15.0896      2.00000
    177     -15.0839      2.00000
    178     -15.0785      2.00000
    179     -15.0736      2.00000
    180     -15.0684      2.00000
    181     -15.0657      2.00000
    182     -15.0614      2.00000
    183     -15.0575      2.00000
    184     -15.0493      2.00000
    185     -15.0460      2.00000
    186     -15.0396      2.00000
    187     -15.0369      2.00000
    188     -15.0023      2.00000
    189     -14.9971      2.00000
    190     -14.9725      2.00000
    191     -14.9523      2.00000
    192     -14.9435      2.00000
    193     -14.9040      2.00000
    194     -14.7894      2.00000
    195     -14.7735      2.00000
    196     -14.6613      2.00000
    197     -14.6332      2.00000
    198     -14.5948      2.00000
    199      -5.1925      2.00000
    200      -5.1263      2.00000
    201      -5.0830      2.00000
    202      -5.0765      2.00000
    203      -5.0091      2.00000
    204      -5.0047      2.00000
    205      -4.9957      2.00000
    206      -4.9348      2.00000
    207      -4.9278      2.00000
    208      -4.9223      2.00000
    209      -4.9191      2.00000
    210      -4.9031      2.00000
    211      -4.8449      2.00000
    212      -4.8436      2.00000
    213      -4.8219      2.00000
    214      -4.7907      2.00000
    215      -4.7872      2.00000
    216      -4.7378      2.00000
    217      -3.3115      2.00000
    218      -3.2617      2.00000
    219      -3.2504      2.00000
    220      -3.2213      2.00000
    221      -3.2102      2.00000
    222      -3.1926      2.00000
    223      -3.1887      2.00000
    224      -3.0149      2.00000
    225      -2.9987      2.00000
    226      -2.9805      2.00000
    227      -2.9703      2.00000
    228      -2.9617      2.00000
    229      -2.9526      2.00000
    230      -2.9352      2.00000
    231      -2.8931      2.00000
    232      -2.8849      2.00000
    233      -2.8762      2.00000
    234      -2.8656      2.00000
    235      -2.8632      2.00000
    236      -2.8510      2.00000
    237      -2.8436      2.00000
    238      -2.8212      2.00000
    239      -2.8104      2.00000
    240      -2.8011      2.00000
    241      -2.7896      2.00000
    242      -2.7880      2.00000
    243      -2.7394      2.00000
    244      -2.7226      2.00000
    245      -2.6678      2.00000
    246      -2.6481      2.00000
    247      -2.6414      2.00000
    248      -2.6189      2.00000
    249      -2.6148      2.00000
    250      -2.6126      2.00000
    251      -2.5886      2.00000
    252      -2.5773      2.00000
    253      -2.5592      2.00000
    254      -2.5362      2.00000
    255      -2.4871      2.00000
    256      -2.4708      2.00000
    257      -2.4562      2.00000
    258      -2.4497      2.00000
    259      -2.4435      2.00000
    260      -2.4335      2.00000
    261      -2.4291      2.00000
    262      -2.4175      2.00000
    263      -2.4155      2.00000
    264      -2.3796      2.00000
    265      -2.3710      2.00000
    266      -2.3520      2.00000
    267      -2.3394      2.00000
    268      -2.3348      2.00000
    269      -2.3285      2.00000
    270      -2.3186      2.00000
    271      -2.2825      2.00000
    272      -2.2583      2.00000
    273      -2.2183      2.00000
    274      -2.0353      2.00000
    275      -1.8990      2.00000
    276      -1.7178      2.00000
    277      -1.0568      2.00000
    278      -0.9885      2.00000
    279      -0.9827      2.00000
    280      -0.9825      2.00000
    281      -0.9773      2.00000
    282      -0.9676      2.00000
    283      -0.9483      2.00000
    284      -0.8414      2.00000
    285      -0.8408      2.00000
    286      -0.8250      2.00000
    287      -0.7999      2.00000
    288      -0.7945      2.00000
    289      -0.7888      2.00000
    290      -0.7762      2.00000
    291      -0.7548      2.00000
    292      -0.6700      2.00000
    293      -0.6670      2.00000
    294      -0.6179      2.00000
    295      -0.6130      2.00000
    296      -0.5861      2.00000
    297      -0.5737      2.00000
    298      -0.5712      2.00000
    299      -0.5559      2.00000
    300      -0.5528      2.00000
    301      -0.5522      2.00000
    302      -0.5493      2.00000
    303      -0.5339      2.00000
    304      -0.4945      2.00000
    305      -0.4911      2.00000
    306      -0.4818      2.00000
    307      -0.4741      2.00000
    308      -0.4699      2.00000
    309      -0.4575      2.00000
    310      -0.4500      2.00000
    311      -0.4451      2.00000
    312      -0.4389      2.00000
    313      -0.4050      2.00000
    314      -0.3943      2.00000
    315      -0.3914      2.00000
    316      -0.3543      2.00000
    317      -0.3476      2.00000
    318      -0.3275      2.00000
    319      -0.3232      2.00000
    320      -0.3146      2.00000
    321      -0.3079      2.00000
    322      -0.2974      2.00000
    323      -0.2748      2.00000
    324      -0.2538      2.00000
    325      -0.2486      2.00000
    326      -0.2457      2.00000
    327      -0.2154      2.00000
    328      -0.1941      2.00000
    329      -0.1908      2.00000
    330      -0.1473      2.00000
    331      -0.1064      2.00000
    332      -0.0894      2.00000
    333      -0.0531      2.00000
    334      -0.0515      2.00000
    335      -0.0394      2.00000
    336      -0.0338      2.00000
    337       0.0326      2.00000
    338       0.0482      2.00000
    339       0.0687      2.00000
    340       0.0936      2.00000
    341       0.1031      2.00000
    342       0.1073      2.00000
    343       0.1412      2.00000
    344       0.1448      2.00000
    345       0.1599      2.00000
    346       0.1727      2.00000
    347       0.1741      2.00000
    348       0.1878      2.00000
    349       0.2131      2.00000
    350       0.2167      2.00000
    351       0.2291      2.00000
    352       0.2347      2.00000
    353       0.2785      2.00000
    354       0.3073      2.00000
    355       0.3226      2.00000
    356       0.3306      2.00000
    357       0.3344      2.00000
    358       0.4242      2.00000
    359       0.4322      2.00000
    360       0.4467      2.00000
    361       0.4813      2.00000
    362       0.4874      2.00000
    363       0.5013      2.00000
    364       0.5087      2.00000
    365       0.5193      2.00000
    366       0.5704      2.00000
    367       0.8387      2.00000
    368       0.8865      2.00000
    369       0.9096      2.00000
    370       0.9309      2.00000
    371       0.9455      2.00000
    372       0.9700      2.00000
    373       1.0081      2.00000
    374       1.0345      2.00000
    375       1.0504      2.00000
    376       1.0860      2.00000
    377       1.0963      2.00000
    378       1.0983      2.00000
    379       1.1240      2.00000
    380       1.1391      2.00000
    381       1.1598      2.00000
    382       1.1728      2.00000
    383       1.1827      2.00000
    384       1.1994      2.00000
    385       1.2082      2.00000
    386       1.2128      2.00000
    387       1.2262      2.00000
    388       1.2335      2.00000
    389       1.2465      2.00000
    390       1.2618      2.00000
    391       1.2673      2.00000
    392       1.2785      2.00000
    393       1.2909      2.00000
    394       1.3059      2.00000
    395       1.3158      2.00000
    396       1.3219      2.00000
    397       1.3437      2.00000
    398       1.3475      2.00000
    399       1.3552      2.00000
    400       1.3688      2.00000
    401       1.3787      2.00000
    402       1.3841      2.00000
    403       1.4078      2.00000
    404       1.4165      2.00000
    405       1.4352      2.00000
    406       1.4427      2.00000
    407       1.4673      2.00000
    408       1.4765      2.00000
    409       1.4828      2.00000
    410       1.4924      2.00000
    411       1.5045      2.00000
    412       1.5177      2.00000
    413       1.5392      2.00000
    414       1.5451      2.00000
    415       1.5554      2.00000
    416       1.5646      2.00000
    417       1.5768      2.00000
    418       1.5812      2.00000
    419       1.5867      2.00000
    420       1.6005      2.00000
    421       1.6142      2.00000
    422       1.6339      2.00000
    423       1.6362      2.00000
    424       1.6722      2.00000
    425       1.6746      2.00000
    426       1.7357      2.00000
    427       1.7654      2.00000
    428       1.7754      2.00000
    429       1.7914      2.00000
    430       1.7966      2.00000
    431       1.8050      2.00000
    432       1.8215      2.00000
    433       7.6745      0.00000
    434       8.1021      0.00000
    435       8.1085      0.00000
    436       8.1513      0.00000
    437       8.2595      0.00000
    438       8.4177      0.00000
    439       8.4336      0.00000
    440       8.4527      0.00000
    441       8.4659      0.00000
    442       8.4901      0.00000
    443       8.5121      0.00000
    444       8.5599      0.00000
    445       8.5693      0.00000
    446       8.6107      0.00000
    447       8.6301      0.00000
    448       8.6558      0.00000
    449       8.6955      0.00000
    450       8.7496      0.00000
    451       8.7738      0.00000
    452       8.7847      0.00000
    453       8.8134      0.00000
    454       8.8469      0.00000
    455       8.8669      0.00000
    456       8.8740      0.00000
    457       8.8819      0.00000
    458       8.9005      0.00000
    459       8.9126      0.00000
    460       8.9433      0.00000
    461       8.9486      0.00000
    462       8.9794      0.00000
    463       8.9910      0.00000
    464       8.9942      0.00000
    465       9.0072      0.00000
    466       9.0523      0.00000
    467       9.0750      0.00000
    468       9.0923      0.00000
    469       9.1277      0.00000
    470       9.1358      0.00000
    471       9.1399      0.00000
    472       9.1557      0.00000
    473       9.1673      0.00000
    474       9.1955      0.00000
    475       9.2187      0.00000
    476       9.2252      0.00000
    477       9.2418      0.00000
    478       9.2552      0.00000
    479       9.2682      0.00000
    480       9.2764      0.00000
    481       9.3088      0.00000
    482       9.3178      0.00000
    483       9.3309      0.00000
    484       9.3447      0.00000
    485       9.3488      0.00000
    486       9.3558      0.00000
    487       9.3674      0.00000
    488       9.3776      0.00000
    489       9.3839      0.00000
    490       9.3943      0.00000
    491       9.4077      0.00000
    492       9.4134      0.00000
    493       9.4148      0.00000
    494       9.4312      0.00000
    495       9.4426      0.00000
    496       9.4467      0.00000
    497       9.4601      0.00000
    498       9.4668      0.00000
    499       9.4757      0.00000
    500       9.4845      0.00000
    501       9.4974      0.00000
    502       9.5144      0.00000
    503       9.5208      0.00000
    504       9.5348      0.00000
    505       9.5603      0.00000
    506       9.5892      0.00000
    507       9.5940      0.00000
    508       9.5993      0.00000
    509       9.6456      0.00000
    510       9.6472      0.00000
    511       9.6683      0.00000
    512       9.6816      0.00000
    513       9.7066      0.00000
    514       9.7251      0.00000
    515       9.7375      0.00000
    516       9.7541      0.00000
    517       9.7645      0.00000
    518       9.8086      0.00000
    519       9.8205      0.00000
    520       9.8485      0.00000
    521       9.8568      0.00000
    522       9.9079      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0880      2.00000
      2     -36.0645      2.00000
      3     -36.0272      2.00000
      4     -35.9934      2.00000
      5     -35.9884      2.00000
      6     -35.9801      2.00000
      7     -35.9698      2.00000
      8     -35.9679      2.00000
      9     -35.9650      2.00000
     10     -35.9569      2.00000
     11     -35.9436      2.00000
     12     -35.8937      2.00000
     13     -35.8645      2.00000
     14     -35.8232      2.00000
     15     -35.7956      2.00000
     16     -35.7707      2.00000
     17     -35.7672      2.00000
     18     -35.7497      2.00000
     19     -35.7429      2.00000
     20     -35.7402      2.00000
     21     -35.7370      2.00000
     22     -35.7350      2.00000
     23     -35.7341      2.00000
     24     -35.7335      2.00000
     25     -35.7314      2.00000
     26     -35.7271      2.00000
     27     -35.7256      2.00000
     28     -35.7202      2.00000
     29     -35.7193      2.00000
     30     -35.7183      2.00000
     31     -18.3240      2.00000
     32     -18.3079      2.00000
     33     -18.2996      2.00000
     34     -18.2917      2.00000
     35     -18.2828      2.00000
     36     -18.2765      2.00000
     37     -18.2610      2.00000
     38     -18.2446      2.00000
     39     -18.2267      2.00000
     40     -18.2162      2.00000
     41     -18.2044      2.00000
     42     -18.2028      2.00000
     43     -18.1637      2.00000
     44     -18.1548      2.00000
     45     -18.1348      2.00000
     46     -18.1315      2.00000
     47     -18.1151      2.00000
     48     -18.0337      2.00000
     49     -17.4151      2.00000
     50     -17.4018      2.00000
     51     -17.3703      2.00000
     52     -17.3647      2.00000
     53     -17.3496      2.00000
     54     -17.3470      2.00000
     55     -17.2770      2.00000
     56     -17.2528      2.00000
     57     -17.2449      2.00000
     58     -17.2287      2.00000
     59     -17.2237      2.00000
     60     -17.2181      2.00000
     61     -17.2118      2.00000
     62     -17.2001      2.00000
     63     -17.1952      2.00000
     64     -17.1798      2.00000
     65     -17.1740      2.00000
     66     -17.1629      2.00000
     67     -17.1532      2.00000
     68     -17.1469      2.00000
     69     -17.1386      2.00000
     70     -17.1313      2.00000
     71     -17.1261      2.00000
     72     -17.1195      2.00000
     73     -17.1138      2.00000
     74     -17.1125      2.00000
     75     -17.1047      2.00000
     76     -17.0816      2.00000
     77     -17.0770      2.00000
     78     -17.0608      2.00000
     79     -17.0574      2.00000
     80     -17.0508      2.00000
     81     -17.0455      2.00000
     82     -17.0426      2.00000
     83     -17.0403      2.00000
     84     -17.0352      2.00000
     85     -17.0160      2.00000
     86     -17.0092      2.00000
     87     -17.0041      2.00000
     88     -16.9941      2.00000
     89     -16.9876      2.00000
     90     -16.9757      2.00000
     91     -16.9631      2.00000
     92     -16.9559      2.00000
     93     -16.9473      2.00000
     94     -16.9351      2.00000
     95     -16.9242      2.00000
     96     -16.9197      2.00000
     97     -16.9189      2.00000
     98     -16.9043      2.00000
     99     -16.9000      2.00000
    100     -16.8969      2.00000
    101     -16.8918      2.00000
    102     -16.8876      2.00000
    103     -16.8863      2.00000
    104     -16.8777      2.00000
    105     -16.8707      2.00000
    106     -16.8677      2.00000
    107     -16.8624      2.00000
    108     -16.8591      2.00000
    109     -16.8548      2.00000
    110     -16.8531      2.00000
    111     -16.8490      2.00000
    112     -16.8409      2.00000
    113     -16.8370      2.00000
    114     -16.8312      2.00000
    115     -16.8179      2.00000
    116     -16.8057      2.00000
    117     -16.8017      2.00000
    118     -16.7989      2.00000
    119     -16.7934      2.00000
    120     -16.7867      2.00000
    121     -16.7812      2.00000
    122     -16.7647      2.00000
    123     -16.7318      2.00000
    124     -16.7251      2.00000
    125     -16.7176      2.00000
    126     -16.7123      2.00000
    127     -16.6886      2.00000
    128     -16.6789      2.00000
    129     -16.6635      2.00000
    130     -16.6573      2.00000
    131     -16.6438      2.00000
    132     -16.6373      2.00000
    133     -16.6259      2.00000
    134     -16.6254      2.00000
    135     -16.6212      2.00000
    136     -16.6180      2.00000
    137     -16.6032      2.00000
    138     -16.5991      2.00000
    139     -15.5220      2.00000
    140     -15.4882      2.00000
    141     -15.4305      2.00000
    142     -15.4265      2.00000
    143     -15.4213      2.00000
    144     -15.4195      2.00000
    145     -15.3906      2.00000
    146     -15.3808      2.00000
    147     -15.3658      2.00000
    148     -15.3498      2.00000
    149     -15.3458      2.00000
    150     -15.3357      2.00000
    151     -15.3337      2.00000
    152     -15.3290      2.00000
    153     -15.3180      2.00000
    154     -15.3099      2.00000
    155     -15.3064      2.00000
    156     -15.2973      2.00000
    157     -15.2707      2.00000
    158     -15.2607      2.00000
    159     -15.2501      2.00000
    160     -15.2432      2.00000
    161     -15.2217      2.00000
    162     -15.2141      2.00000
    163     -15.2091      2.00000
    164     -15.2071      2.00000
    165     -15.2011      2.00000
    166     -15.1955      2.00000
    167     -15.1712      2.00000
    168     -15.1670      2.00000
    169     -15.1650      2.00000
    170     -15.1555      2.00000
    171     -15.1389      2.00000
    172     -15.1327      2.00000
    173     -15.1182      2.00000
    174     -15.1113      2.00000
    175     -15.1043      2.00000
    176     -15.0919      2.00000
    177     -15.0823      2.00000
    178     -15.0801      2.00000
    179     -15.0772      2.00000
    180     -15.0680      2.00000
    181     -15.0659      2.00000
    182     -15.0597      2.00000
    183     -15.0525      2.00000
    184     -15.0497      2.00000
    185     -15.0483      2.00000
    186     -15.0411      2.00000
    187     -15.0321      2.00000
    188     -15.0015      2.00000
    189     -14.9972      2.00000
    190     -14.9739      2.00000
    191     -14.9552      2.00000
    192     -14.9507      2.00000
    193     -14.9051      2.00000
    194     -14.7897      2.00000
    195     -14.7770      2.00000
    196     -14.6615      2.00000
    197     -14.6331      2.00000
    198     -14.5951      2.00000
    199      -5.1995      2.00000
    200      -5.1220      2.00000
    201      -5.0862      2.00000
    202      -5.0813      2.00000
    203      -5.0034      2.00000
    204      -4.9969      2.00000
    205      -4.9946      2.00000
    206      -4.9375      2.00000
    207      -4.9247      2.00000
    208      -4.9220      2.00000
    209      -4.9150      2.00000
    210      -4.9037      2.00000
    211      -4.8517      2.00000
    212      -4.8443      2.00000
    213      -4.8235      2.00000
    214      -4.7891      2.00000
    215      -4.7866      2.00000
    216      -4.7370      2.00000
    217      -3.3008      2.00000
    218      -3.2677      2.00000
    219      -3.2412      2.00000
    220      -3.2112      2.00000
    221      -3.2093      2.00000
    222      -3.1920      2.00000
    223      -3.1869      2.00000
    224      -3.0241      2.00000
    225      -3.0043      2.00000
    226      -2.9871      2.00000
    227      -2.9710      2.00000
    228      -2.9665      2.00000
    229      -2.9513      2.00000
    230      -2.9396      2.00000
    231      -2.8893      2.00000
    232      -2.8801      2.00000
    233      -2.8746      2.00000
    234      -2.8663      2.00000
    235      -2.8624      2.00000
    236      -2.8557      2.00000
    237      -2.8402      2.00000
    238      -2.8259      2.00000
    239      -2.8063      2.00000
    240      -2.8040      2.00000
    241      -2.7973      2.00000
    242      -2.7874      2.00000
    243      -2.7256      2.00000
    244      -2.6915      2.00000
    245      -2.6623      2.00000
    246      -2.6415      2.00000
    247      -2.6356      2.00000
    248      -2.6231      2.00000
    249      -2.6135      2.00000
    250      -2.6091      2.00000
    251      -2.5919      2.00000
    252      -2.5866      2.00000
    253      -2.5460      2.00000
    254      -2.5337      2.00000
    255      -2.4949      2.00000
    256      -2.4839      2.00000
    257      -2.4619      2.00000
    258      -2.4538      2.00000
    259      -2.4439      2.00000
    260      -2.4350      2.00000
    261      -2.4298      2.00000
    262      -2.4231      2.00000
    263      -2.4062      2.00000
    264      -2.3804      2.00000
    265      -2.3700      2.00000
    266      -2.3506      2.00000
    267      -2.3444      2.00000
    268      -2.3418      2.00000
    269      -2.3244      2.00000
    270      -2.3230      2.00000
    271      -2.2892      2.00000
    272      -2.2810      2.00000
    273      -2.2202      2.00000
    274      -2.0297      2.00000
    275      -1.8981      2.00000
    276      -1.7270      2.00000
    277      -1.0634      2.00000
    278      -1.0049      2.00000
    279      -0.9951      2.00000
    280      -0.9882      2.00000
    281      -0.9731      2.00000
    282      -0.9720      2.00000
    283      -0.9525      2.00000
    284      -0.8493      2.00000
    285      -0.8356      2.00000
    286      -0.8131      2.00000
    287      -0.7998      2.00000
    288      -0.7906      2.00000
    289      -0.7821      2.00000
    290      -0.7778      2.00000
    291      -0.7587      2.00000
    292      -0.6784      2.00000
    293      -0.6709      2.00000
    294      -0.6184      2.00000
    295      -0.6118      2.00000
    296      -0.5983      2.00000
    297      -0.5802      2.00000
    298      -0.5670      2.00000
    299      -0.5646      2.00000
    300      -0.5562      2.00000
    301      -0.5484      2.00000
    302      -0.5399      2.00000
    303      -0.5301      2.00000
    304      -0.4947      2.00000
    305      -0.4926      2.00000
    306      -0.4799      2.00000
    307      -0.4702      2.00000
    308      -0.4646      2.00000
    309      -0.4556      2.00000
    310      -0.4506      2.00000
    311      -0.4356      2.00000
    312      -0.4240      2.00000
    313      -0.4072      2.00000
    314      -0.3979      2.00000
    315      -0.3927      2.00000
    316      -0.3514      2.00000
    317      -0.3459      2.00000
    318      -0.3317      2.00000
    319      -0.3212      2.00000
    320      -0.3132      2.00000
    321      -0.3089      2.00000
    322      -0.2943      2.00000
    323      -0.2719      2.00000
    324      -0.2513      2.00000
    325      -0.2502      2.00000
    326      -0.2454      2.00000
    327      -0.2167      2.00000
    328      -0.1915      2.00000
    329      -0.1899      2.00000
    330      -0.1512      2.00000
    331      -0.1033      2.00000
    332      -0.0884      2.00000
    333      -0.0501      2.00000
    334      -0.0481      2.00000
    335      -0.0424      2.00000
    336      -0.0297      2.00000
    337       0.0368      2.00000
    338       0.0419      2.00000
    339       0.0755      2.00000
    340       0.0911      2.00000
    341       0.1014      2.00000
    342       0.1125      2.00000
    343       0.1479      2.00000
    344       0.1552      2.00000
    345       0.1652      2.00000
    346       0.1738      2.00000
    347       0.1775      2.00000
    348       0.1841      2.00000
    349       0.2125      2.00000
    350       0.2162      2.00000
    351       0.2264      2.00000
    352       0.2351      2.00000
    353       0.2733      2.00000
    354       0.3120      2.00000
    355       0.3159      2.00000
    356       0.3361      2.00000
    357       0.3400      2.00000
    358       0.4189      2.00000
    359       0.4301      2.00000
    360       0.4642      2.00000
    361       0.4837      2.00000
    362       0.4948      2.00000
    363       0.5019      2.00000
    364       0.5094      2.00000
    365       0.5176      2.00000
    366       0.5642      2.00000
    367       0.8750      2.00000
    368       0.9033      2.00000
    369       0.9116      2.00000
    370       0.9205      2.00000
    371       0.9269      2.00000
    372       0.9578      2.00000
    373       0.9998      2.00000
    374       1.0371      2.00000
    375       1.0511      2.00000
    376       1.0892      2.00000
    377       1.1007      2.00000
    378       1.1094      2.00000
    379       1.1262      2.00000
    380       1.1410      2.00000
    381       1.1470      2.00000
    382       1.1637      2.00000
    383       1.1835      2.00000
    384       1.1955      2.00000
    385       1.2008      2.00000
    386       1.2138      2.00000
    387       1.2233      2.00000
    388       1.2335      2.00000
    389       1.2510      2.00000
    390       1.2557      2.00000
    391       1.2637      2.00000
    392       1.2721      2.00000
    393       1.2888      2.00000
    394       1.2927      2.00000
    395       1.3040      2.00000
    396       1.3202      2.00000
    397       1.3361      2.00000
    398       1.3417      2.00000
    399       1.3561      2.00000
    400       1.3637      2.00000
    401       1.3736      2.00000
    402       1.3877      2.00000
    403       1.4055      2.00000
    404       1.4104      2.00000
    405       1.4397      2.00000
    406       1.4462      2.00000
    407       1.4605      2.00000
    408       1.4686      2.00000
    409       1.4832      2.00000
    410       1.4997      2.00000
    411       1.5063      2.00000
    412       1.5165      2.00000
    413       1.5442      2.00000
    414       1.5488      2.00000
    415       1.5622      2.00000
    416       1.5771      2.00000
    417       1.5805      2.00000
    418       1.5842      2.00000
    419       1.5932      2.00000
    420       1.6045      2.00000
    421       1.6122      2.00000
    422       1.6302      2.00000
    423       1.6389      2.00000
    424       1.6669      2.00000
    425       1.6737      2.00000
    426       1.7398      2.00000
    427       1.7685      2.00000
    428       1.7753      2.00000
    429       1.7893      2.00000
    430       1.7985      2.00000
    431       1.8067      2.00000
    432       1.8203      2.00000
    433       7.6646      0.00000
    434       8.0821      0.00000
    435       8.1050      0.00000
    436       8.1615      0.00000
    437       8.2625      0.00000
    438       8.4057      0.00000
    439       8.4346      0.00000
    440       8.4527      0.00000
    441       8.4649      0.00000
    442       8.4830      0.00000
    443       8.5139      0.00000
    444       8.5626      0.00000
    445       8.5677      0.00000
    446       8.6173      0.00000
    447       8.6360      0.00000
    448       8.6519      0.00000
    449       8.6955      0.00000
    450       8.7459      0.00000
    451       8.7763      0.00000
    452       8.7832      0.00000
    453       8.8126      0.00000
    454       8.8342      0.00000
    455       8.8596      0.00000
    456       8.8697      0.00000
    457       8.8824      0.00000
    458       8.9124      0.00000
    459       8.9308      0.00000
    460       8.9373      0.00000
    461       8.9712      0.00000
    462       8.9815      0.00000
    463       8.9876      0.00000
    464       9.0106      0.00000
    465       9.0209      0.00000
    466       9.0550      0.00000
    467       9.0826      0.00000
    468       9.0938      0.00000
    469       9.1237      0.00000
    470       9.1318      0.00000
    471       9.1431      0.00000
    472       9.1626      0.00000
    473       9.1710      0.00000
    474       9.1792      0.00000
    475       9.2066      0.00000
    476       9.2346      0.00000
    477       9.2388      0.00000
    478       9.2516      0.00000
    479       9.2614      0.00000
    480       9.2750      0.00000
    481       9.2987      0.00000
    482       9.3074      0.00000
    483       9.3183      0.00000
    484       9.3341      0.00000
    485       9.3416      0.00000
    486       9.3574      0.00000
    487       9.3595      0.00000
    488       9.3818      0.00000
    489       9.3884      0.00000
    490       9.3961      0.00000
    491       9.4033      0.00000
    492       9.4088      0.00000
    493       9.4280      0.00000
    494       9.4293      0.00000
    495       9.4415      0.00000
    496       9.4518      0.00000
    497       9.4575      0.00000
    498       9.4682      0.00000
    499       9.4814      0.00000
    500       9.4874      0.00000
    501       9.5037      0.00000
    502       9.5161      0.00000
    503       9.5291      0.00000
    504       9.5405      0.00000
    505       9.5564      0.00000
    506       9.5706      0.00000
    507       9.5983      0.00000
    508       9.6167      0.00000
    509       9.6388      0.00000
    510       9.6610      0.00000
    511       9.6757      0.00000
    512       9.6792      0.00000
    513       9.7110      0.00000
    514       9.7237      0.00000
    515       9.7460      0.00000
    516       9.7568      0.00000
    517       9.7718      0.00000
    518       9.8020      0.00000
    519       9.8146      0.00000
    520       9.8326      0.00000
    521       9.8486      0.00000
    522       9.9397      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0880      2.00000
      2     -36.0645      2.00000
      3     -36.0272      2.00000
      4     -35.9934      2.00000
      5     -35.9884      2.00000
      6     -35.9801      2.00000
      7     -35.9698      2.00000
      8     -35.9679      2.00000
      9     -35.9650      2.00000
     10     -35.9569      2.00000
     11     -35.9436      2.00000
     12     -35.8937      2.00000
     13     -35.8645      2.00000
     14     -35.8232      2.00000
     15     -35.7956      2.00000
     16     -35.7707      2.00000
     17     -35.7672      2.00000
     18     -35.7497      2.00000
     19     -35.7429      2.00000
     20     -35.7402      2.00000
     21     -35.7370      2.00000
     22     -35.7350      2.00000
     23     -35.7341      2.00000
     24     -35.7335      2.00000
     25     -35.7314      2.00000
     26     -35.7271      2.00000
     27     -35.7256      2.00000
     28     -35.7202      2.00000
     29     -35.7193      2.00000
     30     -35.7183      2.00000
     31     -18.3308      2.00000
     32     -18.3065      2.00000
     33     -18.3005      2.00000
     34     -18.2898      2.00000
     35     -18.2831      2.00000
     36     -18.2759      2.00000
     37     -18.2390      2.00000
     38     -18.2354      2.00000
     39     -18.2270      2.00000
     40     -18.2233      2.00000
     41     -18.2184      2.00000
     42     -18.2066      2.00000
     43     -18.1706      2.00000
     44     -18.1661      2.00000
     45     -18.1251      2.00000
     46     -18.1245      2.00000
     47     -18.1221      2.00000
     48     -18.0287      2.00000
     49     -17.4186      2.00000
     50     -17.4015      2.00000
     51     -17.3685      2.00000
     52     -17.3657      2.00000
     53     -17.3507      2.00000
     54     -17.3467      2.00000
     55     -17.2583      2.00000
     56     -17.2500      2.00000
     57     -17.2442      2.00000
     58     -17.2254      2.00000
     59     -17.2235      2.00000
     60     -17.2179      2.00000
     61     -17.2106      2.00000
     62     -17.1998      2.00000
     63     -17.1943      2.00000
     64     -17.1789      2.00000
     65     -17.1750      2.00000
     66     -17.1612      2.00000
     67     -17.1553      2.00000
     68     -17.1477      2.00000
     69     -17.1433      2.00000
     70     -17.1375      2.00000
     71     -17.1290      2.00000
     72     -17.1167      2.00000
     73     -17.1159      2.00000
     74     -17.1099      2.00000
     75     -17.1064      2.00000
     76     -17.0860      2.00000
     77     -17.0768      2.00000
     78     -17.0678      2.00000
     79     -17.0567      2.00000
     80     -17.0524      2.00000
     81     -17.0506      2.00000
     82     -17.0467      2.00000
     83     -17.0348      2.00000
     84     -17.0319      2.00000
     85     -17.0189      2.00000
     86     -17.0094      2.00000
     87     -17.0074      2.00000
     88     -16.9931      2.00000
     89     -16.9876      2.00000
     90     -16.9729      2.00000
     91     -16.9583      2.00000
     92     -16.9525      2.00000
     93     -16.9391      2.00000
     94     -16.9387      2.00000
     95     -16.9312      2.00000
     96     -16.9178      2.00000
     97     -16.9120      2.00000
     98     -16.9069      2.00000
     99     -16.9019      2.00000
    100     -16.8967      2.00000
    101     -16.8915      2.00000
    102     -16.8899      2.00000
    103     -16.8854      2.00000
    104     -16.8790      2.00000
    105     -16.8740      2.00000
    106     -16.8724      2.00000
    107     -16.8677      2.00000
    108     -16.8593      2.00000
    109     -16.8556      2.00000
    110     -16.8525      2.00000
    111     -16.8494      2.00000
    112     -16.8429      2.00000
    113     -16.8362      2.00000
    114     -16.8299      2.00000
    115     -16.8211      2.00000
    116     -16.8046      2.00000
    117     -16.8023      2.00000
    118     -16.7935      2.00000
    119     -16.7881      2.00000
    120     -16.7840      2.00000
    121     -16.7791      2.00000
    122     -16.7580      2.00000
    123     -16.7301      2.00000
    124     -16.7283      2.00000
    125     -16.7130      2.00000
    126     -16.7107      2.00000
    127     -16.6930      2.00000
    128     -16.6736      2.00000
    129     -16.6707      2.00000
    130     -16.6616      2.00000
    131     -16.6457      2.00000
    132     -16.6367      2.00000
    133     -16.6274      2.00000
    134     -16.6224      2.00000
    135     -16.6202      2.00000
    136     -16.6198      2.00000
    137     -16.6029      2.00000
    138     -16.6000      2.00000
    139     -15.5216      2.00000
    140     -15.4862      2.00000
    141     -15.4386      2.00000
    142     -15.4268      2.00000
    143     -15.4182      2.00000
    144     -15.4134      2.00000
    145     -15.3915      2.00000
    146     -15.3850      2.00000
    147     -15.3717      2.00000
    148     -15.3556      2.00000
    149     -15.3535      2.00000
    150     -15.3444      2.00000
    151     -15.3372      2.00000
    152     -15.3190      2.00000
    153     -15.3091      2.00000
    154     -15.3081      2.00000
    155     -15.3018      2.00000
    156     -15.2980      2.00000
    157     -15.2634      2.00000
    158     -15.2599      2.00000
    159     -15.2551      2.00000
    160     -15.2455      2.00000
    161     -15.2133      2.00000
    162     -15.2109      2.00000
    163     -15.2104      2.00000
    164     -15.2067      2.00000
    165     -15.2013      2.00000
    166     -15.1965      2.00000
    167     -15.1769      2.00000
    168     -15.1759      2.00000
    169     -15.1686      2.00000
    170     -15.1590      2.00000
    171     -15.1285      2.00000
    172     -15.1278      2.00000
    173     -15.1160      2.00000
    174     -15.1103      2.00000
    175     -15.1030      2.00000
    176     -15.0961      2.00000
    177     -15.0917      2.00000
    178     -15.0839      2.00000
    179     -15.0726      2.00000
    180     -15.0705      2.00000
    181     -15.0658      2.00000
    182     -15.0609      2.00000
    183     -15.0526      2.00000
    184     -15.0477      2.00000
    185     -15.0432      2.00000
    186     -15.0398      2.00000
    187     -15.0367      2.00000
    188     -15.0032      2.00000
    189     -14.9986      2.00000
    190     -14.9740      2.00000
    191     -14.9520      2.00000
    192     -14.9436      2.00000
    193     -14.9053      2.00000
    194     -14.7894      2.00000
    195     -14.7727      2.00000
    196     -14.6612      2.00000
    197     -14.6332      2.00000
    198     -14.5945      2.00000
    199      -5.1944      2.00000
    200      -5.1265      2.00000
    201      -5.0851      2.00000
    202      -5.0786      2.00000
    203      -5.0099      2.00000
    204      -5.0023      2.00000
    205      -4.9963      2.00000
    206      -4.9308      2.00000
    207      -4.9267      2.00000
    208      -4.9212      2.00000
    209      -4.9104      2.00000
    210      -4.9049      2.00000
    211      -4.8569      2.00000
    212      -4.8468      2.00000
    213      -4.8220      2.00000
    214      -4.7881      2.00000
    215      -4.7853      2.00000
    216      -4.7366      2.00000
    217      -3.3384      2.00000
    218      -3.2883      2.00000
    219      -3.2465      2.00000
    220      -3.2210      2.00000
    221      -3.1980      2.00000
    222      -3.1943      2.00000
    223      -3.1677      2.00000
    224      -3.0057      2.00000
    225      -2.9830      2.00000
    226      -2.9745      2.00000
    227      -2.9676      2.00000
    228      -2.9576      2.00000
    229      -2.9546      2.00000
    230      -2.9338      2.00000
    231      -2.8998      2.00000
    232      -2.8926      2.00000
    233      -2.8767      2.00000
    234      -2.8698      2.00000
    235      -2.8636      2.00000
    236      -2.8556      2.00000
    237      -2.8478      2.00000
    238      -2.8261      2.00000
    239      -2.8169      2.00000
    240      -2.8013      2.00000
    241      -2.7943      2.00000
    242      -2.7829      2.00000
    243      -2.7345      2.00000
    244      -2.6874      2.00000
    245      -2.6593      2.00000
    246      -2.6468      2.00000
    247      -2.6410      2.00000
    248      -2.6179      2.00000
    249      -2.6117      2.00000
    250      -2.6053      2.00000
    251      -2.5888      2.00000
    252      -2.5753      2.00000
    253      -2.5609      2.00000
    254      -2.5395      2.00000
    255      -2.4958      2.00000
    256      -2.4819      2.00000
    257      -2.4716      2.00000
    258      -2.4518      2.00000
    259      -2.4454      2.00000
    260      -2.4298      2.00000
    261      -2.4240      2.00000
    262      -2.4175      2.00000
    263      -2.3957      2.00000
    264      -2.3855      2.00000
    265      -2.3693      2.00000
    266      -2.3509      2.00000
    267      -2.3447      2.00000
    268      -2.3316      2.00000
    269      -2.3265      2.00000
    270      -2.3227      2.00000
    271      -2.2833      2.00000
    272      -2.2726      2.00000
    273      -2.2129      2.00000
    274      -2.0328      2.00000
    275      -1.9007      2.00000
    276      -1.7197      2.00000
    277      -1.0616      2.00000
    278      -1.0036      2.00000
    279      -0.9920      2.00000
    280      -0.9830      2.00000
    281      -0.9776      2.00000
    282      -0.9706      2.00000
    283      -0.9536      2.00000
    284      -0.8434      2.00000
    285      -0.8350      2.00000
    286      -0.8237      2.00000
    287      -0.7971      2.00000
    288      -0.7920      2.00000
    289      -0.7774      2.00000
    290      -0.7734      2.00000
    291      -0.7473      2.00000
    292      -0.6908      2.00000
    293      -0.6679      2.00000
    294      -0.6220      2.00000
    295      -0.6131      2.00000
    296      -0.5962      2.00000
    297      -0.5749      2.00000
    298      -0.5703      2.00000
    299      -0.5609      2.00000
    300      -0.5537      2.00000
    301      -0.5494      2.00000
    302      -0.5334      2.00000
    303      -0.5305      2.00000
    304      -0.4947      2.00000
    305      -0.4871      2.00000
    306      -0.4774      2.00000
    307      -0.4740      2.00000
    308      -0.4726      2.00000
    309      -0.4532      2.00000
    310      -0.4448      2.00000
    311      -0.4384      2.00000
    312      -0.4295      2.00000
    313      -0.4072      2.00000
    314      -0.4006      2.00000
    315      -0.3942      2.00000
    316      -0.3511      2.00000
    317      -0.3425      2.00000
    318      -0.3306      2.00000
    319      -0.3219      2.00000
    320      -0.3165      2.00000
    321      -0.3053      2.00000
    322      -0.3000      2.00000
    323      -0.2840      2.00000
    324      -0.2521      2.00000
    325      -0.2473      2.00000
    326      -0.2432      2.00000
    327      -0.2120      2.00000
    328      -0.1981      2.00000
    329      -0.1951      2.00000
    330      -0.1548      2.00000
    331      -0.1020      2.00000
    332      -0.0917      2.00000
    333      -0.0505      2.00000
    334      -0.0462      2.00000
    335      -0.0411      2.00000
    336      -0.0326      2.00000
    337       0.0262      2.00000
    338       0.0524      2.00000
    339       0.0597      2.00000
    340       0.0986      2.00000
    341       0.1107      2.00000
    342       0.1152      2.00000
    343       0.1489      2.00000
    344       0.1534      2.00000
    345       0.1638      2.00000
    346       0.1675      2.00000
    347       0.1751      2.00000
    348       0.1901      2.00000
    349       0.2118      2.00000
    350       0.2152      2.00000
    351       0.2215      2.00000
    352       0.2310      2.00000
    353       0.2696      2.00000
    354       0.3099      2.00000
    355       0.3194      2.00000
    356       0.3356      2.00000
    357       0.3376      2.00000
    358       0.4217      2.00000
    359       0.4311      2.00000
    360       0.4549      2.00000
    361       0.4854      2.00000
    362       0.4878      2.00000
    363       0.5041      2.00000
    364       0.5092      2.00000
    365       0.5197      2.00000
    366       0.5653      2.00000
    367       0.8353      2.00000
    368       0.8829      2.00000
    369       0.9133      2.00000
    370       0.9355      2.00000
    371       0.9440      2.00000
    372       0.9637      2.00000
    373       0.9985      2.00000
    374       1.0449      2.00000
    375       1.0520      2.00000
    376       1.0896      2.00000
    377       1.0951      2.00000
    378       1.1019      2.00000
    379       1.1363      2.00000
    380       1.1415      2.00000
    381       1.1611      2.00000
    382       1.1789      2.00000
    383       1.1851      2.00000
    384       1.1926      2.00000
    385       1.1950      2.00000
    386       1.2080      2.00000
    387       1.2239      2.00000
    388       1.2359      2.00000
    389       1.2431      2.00000
    390       1.2574      2.00000
    391       1.2624      2.00000
    392       1.2725      2.00000
    393       1.2866      2.00000
    394       1.2931      2.00000
    395       1.3011      2.00000
    396       1.3222      2.00000
    397       1.3428      2.00000
    398       1.3492      2.00000
    399       1.3525      2.00000
    400       1.3633      2.00000
    401       1.3806      2.00000
    402       1.3900      2.00000
    403       1.4102      2.00000
    404       1.4152      2.00000
    405       1.4388      2.00000
    406       1.4485      2.00000
    407       1.4674      2.00000
    408       1.4779      2.00000
    409       1.4861      2.00000
    410       1.4922      2.00000
    411       1.5065      2.00000
    412       1.5263      2.00000
    413       1.5383      2.00000
    414       1.5450      2.00000
    415       1.5517      2.00000
    416       1.5654      2.00000
    417       1.5772      2.00000
    418       1.5894      2.00000
    419       1.5928      2.00000
    420       1.6081      2.00000
    421       1.6127      2.00000
    422       1.6275      2.00000
    423       1.6349      2.00000
    424       1.6630      2.00000
    425       1.6713      2.00000
    426       1.7391      2.00000
    427       1.7679      2.00000
    428       1.7750      2.00000
    429       1.7914      2.00000
    430       1.7985      2.00000
    431       1.8018      2.00000
    432       1.8216      2.00000
    433       7.6728      0.00000
    434       8.0927      0.00000
    435       8.1186      0.00000
    436       8.1620      0.00000
    437       8.2595      0.00000
    438       8.4121      0.00000
    439       8.4369      0.00000
    440       8.4631      0.00000
    441       8.4711      0.00000
    442       8.4835      0.00000
    443       8.5047      0.00000
    444       8.5535      0.00000
    445       8.5638      0.00000
    446       8.6074      0.00000
    447       8.6267      0.00000
    448       8.6608      0.00000
    449       8.6688      0.00000
    450       8.7518      0.00000
    451       8.7639      0.00000
    452       8.7977      0.00000
    453       8.8306      0.00000
    454       8.8567      0.00000
    455       8.8729      0.00000
    456       8.8789      0.00000
    457       8.8877      0.00000
    458       8.8999      0.00000
    459       8.9190      0.00000
    460       8.9341      0.00000
    461       8.9475      0.00000
    462       8.9747      0.00000
    463       8.9895      0.00000
    464       8.9923      0.00000
    465       9.0171      0.00000
    466       9.0626      0.00000
    467       9.0757      0.00000
    468       9.0920      0.00000
    469       9.1245      0.00000
    470       9.1313      0.00000
    471       9.1421      0.00000
    472       9.1569      0.00000
    473       9.1734      0.00000
    474       9.1835      0.00000
    475       9.2073      0.00000
    476       9.2158      0.00000
    477       9.2408      0.00000
    478       9.2473      0.00000
    479       9.2666      0.00000
    480       9.2818      0.00000
    481       9.2894      0.00000
    482       9.3121      0.00000
    483       9.3288      0.00000
    484       9.3446      0.00000
    485       9.3543      0.00000
    486       9.3587      0.00000
    487       9.3624      0.00000
    488       9.3800      0.00000
    489       9.3828      0.00000
    490       9.3947      0.00000
    491       9.4110      0.00000
    492       9.4164      0.00000
    493       9.4262      0.00000
    494       9.4362      0.00000
    495       9.4463      0.00000
    496       9.4582      0.00000
    497       9.4621      0.00000
    498       9.4684      0.00000
    499       9.4722      0.00000
    500       9.4844      0.00000
    501       9.4986      0.00000
    502       9.5075      0.00000
    503       9.5117      0.00000
    504       9.5435      0.00000
    505       9.5661      0.00000
    506       9.5757      0.00000
    507       9.5882      0.00000
    508       9.6027      0.00000
    509       9.6413      0.00000
    510       9.6497      0.00000
    511       9.6672      0.00000
    512       9.6934      0.00000
    513       9.7162      0.00000
    514       9.7188      0.00000
    515       9.7450      0.00000
    516       9.7507      0.00000
    517       9.7640      0.00000
    518       9.7998      0.00000
    519       9.8296      0.00000
    520       9.8394      0.00000
    521       9.8592      0.00000
    522       9.8811      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
 12.375 -15.072   0.026  -0.067  -0.038  -0.032   0.085   0.048
-15.072  18.378  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.031   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.031  -8.647  -0.049  -0.041  10.415   0.065
 -0.038   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.335
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.415   0.065   0.055 -12.398  -0.087
  0.048  -0.062  -0.026   0.065  10.335   0.034  -0.087 -12.290
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.255   0.147  -0.042   0.112   0.064
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.035
 -0.097  -0.091   2.214  -0.047  -0.037   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.037   0.103   2.247  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.064   0.035  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.40597-16858.90512-15863.10821    21.91379   -28.83903    43.50950
  Hartree  5621.04024  5604.98117  6057.98101    10.88701   -17.49040     5.55946
  E(xc)   -4053.06735 -4053.23138 -4048.51889     0.07010    -0.02233     0.27487
  Local   -2054.05734 -2012.96948 -3379.65098   -31.78094    46.42270   -31.92568
  n-local -2179.94094 -2180.91644 -2195.73790    -0.13301    -0.25862    -0.65854
  augment  1163.80207  1164.40015  1164.32162    -0.00109     0.02462    -1.01851
  Kinetic 15122.43853 15133.65001 15059.75668    -0.39533     0.16432   -15.89673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.22964   -44.02997   -45.99556     0.56053     0.00127    -0.15564
  in kB     -46.18459   -43.05572   -44.97782     0.54813     0.00124    -0.15219
  external pressure =      -44.74 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
 -----------------------------------------------------------------------------------------------
   0.875E+02 0.363E+01 0.104E+03   -.103E+03 0.688E+01 -.132E+03   0.157E+02 -.105E+02 0.275E+02   -.252E-03 -.194E-03 -.375E-03
   0.811E+02 -.170E+01 0.951E+02   -.959E+02 0.129E+02 -.123E+03   0.148E+02 -.112E+02 0.281E+02   0.287E-03 -.825E-04 0.507E-04
   0.894E+02 0.458E+01 0.111E+03   -.106E+03 0.515E+01 -.139E+03   0.167E+02 -.973E+01 0.273E+02   0.188E-03 -.733E-04 0.386E-03
   -.861E+02 -.453E+01 -.113E+03   0.101E+03 -.620E+01 0.141E+03   -.153E+02 0.107E+02 -.276E+02   0.390E-03 0.334E-03 -.457E-03
   -.824E+02 0.204E+01 -.942E+02   0.974E+02 -.134E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   0.229E-04 0.209E-04 0.446E-03
   -.840E+02 0.481E+00 -.994E+02   0.993E+02 -.114E+02 0.127E+03   -.153E+02 0.109E+02 -.276E+02   0.615E-03 -.433E-03 0.654E-03
   -.460E+02 0.771E+02 0.106E+03   0.462E+02 -.969E+02 -.133E+03   -.140E+00 0.198E+02 0.271E+02   0.741E-03 -.591E-03 -.524E-04
   -.393E+02 0.738E+02 0.867E+02   0.369E+02 -.930E+02 -.114E+03   0.240E+01 0.191E+02 0.273E+02   0.231E-03 -.400E-03 -.172E-03
   -.486E+02 0.766E+02 0.111E+03   0.487E+02 -.962E+02 -.138E+03   -.101E+00 0.196E+02 0.271E+02   0.313E-03 0.230E-04 0.304E-03
   0.450E+02 -.779E+02 -.116E+03   -.462E+02 0.981E+02 0.143E+03   0.118E+01 -.202E+02 -.270E+02   0.699E-04 -.313E-03 -.454E-03
   0.389E+02 -.739E+02 -.931E+02   -.366E+02 0.928E+02 0.121E+03   -.227E+01 -.189E+02 -.277E+02   0.103E-03 0.228E-03 0.549E-04
   0.417E+02 -.754E+02 -.956E+02   -.401E+02 0.948E+02 0.123E+03   -.165E+01 -.194E+02 -.272E+02   -.142E-03 0.309E-04 -.111E-03
   -.394E+02 -.787E+02 0.107E+03   0.560E+02 0.885E+02 -.134E+03   -.166E+02 -.976E+01 0.273E+02   -.206E-03 0.117E-02 0.168E-03
   -.434E+02 -.689E+02 0.841E+02   0.609E+02 0.762E+02 -.111E+03   -.175E+02 -.729E+01 0.272E+02   0.598E-04 0.901E-04 -.114E-03
   -.404E+02 -.798E+02 0.111E+03   0.571E+02 0.896E+02 -.138E+03   -.167E+02 -.977E+01 0.272E+02   -.414E-03 0.321E-03 0.184E-03
   0.387E+02 0.794E+02 -.115E+03   -.551E+02 -.899E+02 0.143E+03   0.163E+02 0.105E+02 -.273E+02   -.319E-03 -.205E-03 -.756E-03
   0.431E+02 0.700E+02 -.937E+02   -.603E+02 -.774E+02 0.121E+03   0.173E+02 0.739E+01 -.278E+02   -.172E-03 0.268E-04 -.113E-03
   0.428E+02 0.737E+02 -.946E+02   -.602E+02 -.818E+02 0.122E+03   0.173E+02 0.815E+01 -.272E+02   0.179E-03 -.455E-03 -.989E-04
   -.848E+02 0.229E+01 0.947E+02   0.103E+03 -.118E+02 -.121E+03   -.181E+02 0.955E+01 0.261E+02   -.132E-03 -.617E-04 -.123E-03
   -.106E+03 -.805E+01 0.103E+03   0.125E+03 -.529E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.238E-03 -.131E-03 0.601E-03
   -.983E+02 -.544E+01 0.104E+03   0.117E+03 -.310E+01 -.131E+03   -.188E+02 0.853E+01 0.264E+02   -.419E-03 -.136E-03 0.769E-03
   0.869E+02 0.299E-01 -.104E+03   -.105E+03 0.958E+01 0.130E+03   0.180E+02 -.960E+01 -.263E+02   -.202E-03 0.840E-04 0.323E-04
   0.106E+03 0.874E+01 -.107E+03   -.125E+03 -.562E+00 0.133E+03   0.191E+02 -.818E+01 -.264E+02   -.299E-03 -.924E-04 0.572E-03
   0.911E+02 0.125E+01 -.957E+02   -.108E+03 0.895E+01 0.123E+03   0.172E+02 -.102E+02 -.270E+02   -.179E-04 -.258E-04 0.231E-03
   0.424E+02 -.731E+02 0.955E+02   -.419E+02 0.921E+02 -.123E+03   -.574E+00 -.191E+02 0.278E+02   0.126E-03 -.154E-03 -.516E-03
   0.595E+02 -.869E+02 0.104E+03   -.614E+02 0.107E+03 -.130E+03   0.189E+01 -.204E+02 0.265E+02   0.384E-03 -.471E-04 0.362E-03
   0.539E+02 -.806E+02 0.105E+03   -.551E+02 0.101E+03 -.132E+03   0.118E+01 -.200E+02 0.267E+02   0.163E-03 -.137E-03 -.143E-03
   -.457E+02 0.738E+02 -.102E+03   0.457E+02 -.932E+02 0.130E+03   -.713E-01 0.195E+02 -.275E+02   -.419E-03 0.601E-03 -.717E-03
   -.597E+02 0.867E+02 -.106E+03   0.613E+02 -.107E+03 0.133E+03   -.165E+01 0.203E+02 -.265E+02   -.222E-03 0.270E-03 0.149E-03
   -.471E+02 0.766E+02 -.968E+02   0.467E+02 -.963E+02 0.124E+03   0.369E+00 0.197E+02 -.273E+02   0.158E-05 0.210E-03 0.706E-03
   0.427E+02 0.779E+02 0.944E+02   -.602E+02 -.875E+02 -.122E+03   0.174E+02 0.961E+01 0.274E+02   -.246E-03 0.396E-04 -.769E-03
   0.459E+02 0.964E+02 0.104E+03   -.627E+02 -.108E+03 -.130E+03   0.168E+02 0.119E+02 0.264E+02   -.103E-03 0.107E-03 0.316E-03
   0.440E+02 0.883E+02 0.105E+03   -.609E+02 -.996E+02 -.131E+03   0.170E+02 0.113E+02 0.266E+02   -.373E-03 0.854E-04 -.165E-03
   -.422E+02 -.788E+02 -.101E+03   0.596E+02 0.888E+02 0.128E+03   -.174E+02 -.100E+02 -.271E+02   -.164E-03 -.617E-03 -.417E-03
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.119E+02 -.264E+02   0.551E-04 -.321E-03 0.318E-03
   -.436E+02 -.799E+02 -.965E+02   0.610E+02 0.895E+02 0.124E+03   -.174E+02 -.959E+01 -.271E+02   -.133E-03 -.142E-03 0.532E-03
   -.615E+02 -.284E+02 0.378E+01   0.869E+02 0.482E+02 -.446E+01   -.254E+02 -.198E+02 0.688E+00   -.174E-03 0.342E-03 -.929E-04
   -.657E+02 -.245E+02 -.475E+00   0.918E+02 0.434E+02 -.881E+00   -.261E+02 -.190E+02 0.135E+01   0.465E-03 0.361E-03 0.168E-03
   -.635E+02 -.252E+02 0.101E+02   0.892E+02 0.446E+02 -.106E+02   -.257E+02 -.194E+02 0.491E+00   -.113E-03 0.628E-04 0.276E-03
   0.586E+02 0.312E+02 -.120E+02   -.838E+02 -.514E+02 0.125E+02   0.252E+02 0.202E+02 -.448E+00   -.216E-03 0.292E-04 -.353E-03
   0.641E+02 0.219E+02 0.190E+01   -.898E+02 -.408E+02 -.978E+00   0.258E+02 0.189E+02 -.923E+00   0.354E-04 0.792E-04 0.379E-03
   0.640E+02 0.264E+02 -.352E+00   -.900E+02 -.458E+02 0.120E+01   0.259E+02 0.194E+02 -.844E+00   0.112E-03 0.226E-04 0.268E-03
   0.562E+02 -.448E+02 -.112E+01   -.860E+02 0.572E+02 0.106E+01   0.298E+02 -.124E+02 0.688E-01   -.241E-03 0.160E-03 -.638E-03
   0.515E+02 -.428E+02 -.894E+01   -.807E+02 0.557E+02 0.825E+01   0.293E+02 -.130E+02 0.699E+00   -.199E-03 0.154E-03 0.568E-03
   0.542E+02 -.430E+02 0.813E+01   -.839E+02 0.555E+02 -.837E+01   0.297E+02 -.126E+02 0.237E+00   0.351E-04 -.810E-04 0.247E-03
   -.560E+02 0.462E+02 -.897E+01   0.860E+02 -.583E+02 0.901E+01   -.300E+02 0.121E+02 -.444E-01   -.373E-04 -.331E-04 -.667E-03
   -.512E+02 0.458E+02 0.454E+01   0.805E+02 -.587E+02 -.389E+01   -.293E+02 0.129E+02 -.657E+00   -.109E-03 -.193E-03 0.920E-04
   -.531E+02 0.415E+02 0.463E+01   0.828E+02 -.542E+02 -.425E+01   -.297E+02 0.127E+02 -.393E+00   0.762E-04 -.169E-03 0.747E-04
   0.539E+01 0.665E+02 0.600E+00   -.154E+01 -.986E+02 -.106E+01   -.386E+01 0.321E+02 0.466E+00   0.194E-03 -.369E-05 -.468E-03
   0.159E+02 0.678E+02 -.785E+01   -.123E+02 -.994E+02 0.741E+01   -.355E+01 0.316E+02 0.437E+00   0.733E-04 -.322E-03 0.160E-03
   0.838E+01 0.670E+02 0.838E+01   -.440E+01 -.990E+02 -.873E+01   -.397E+01 0.320E+02 0.349E+00   0.103E-03 0.274E-03 0.345E-03
   -.385E+01 -.657E+02 -.967E+01   0.229E+00 0.978E+02 0.102E+02   0.361E+01 -.321E+02 -.571E+00   0.121E-04 0.282E-04 -.688E-03
   -.125E+02 -.659E+02 0.405E+01   0.895E+01 0.977E+02 -.324E+01   0.350E+01 -.318E+02 -.805E+00   0.512E-05 0.426E-04 0.394E-03
   -.111E+02 -.680E+02 0.361E+01   0.703E+01 0.999E+02 -.319E+01   0.407E+01 -.319E+02 -.424E+00   0.345E-03 -.277E-03 -.950E-05
   -.868E+02 0.138E+02 -.871E+01   0.115E+03 0.799E+00 0.102E+02   -.284E+02 -.146E+02 -.147E+01   -.282E-03 -.507E-03 -.767E-03
   -.861E+02 0.115E+02 -.203E+02   0.115E+03 0.319E+01 0.229E+02   -.285E+02 -.147E+02 -.264E+01   -.239E-04 -.158E-03 0.619E-03
   -.848E+02 0.117E+02 0.421E+01   0.113E+03 0.323E+01 -.392E+01   -.283E+02 -.149E+02 -.295E+00   -.762E-04 0.190E-03 0.528E-04
   0.898E+02 -.154E+02 0.277E+01   -.119E+03 0.116E+01 -.491E+01   0.287E+02 0.143E+02 0.215E+01   -.305E-03 -.397E-03 -.301E-03
   0.885E+02 -.125E+02 0.150E+02   -.117E+03 -.211E+01 -.172E+02   0.287E+02 0.146E+02 0.225E+01   0.321E-04 -.227E-04 0.356E-03
   0.843E+02 -.108E+02 0.134E+02   -.113E+03 -.422E+01 -.154E+02   0.283E+02 0.150E+02 0.200E+01   0.493E-03 -.222E-03 0.560E-03
   0.342E+02 -.749E+02 0.425E+01   -.614E+02 0.915E+02 -.456E+01   0.272E+02 -.166E+02 0.282E+00   -.469E-04 -.112E-03 -.152E-02
   0.323E+02 -.837E+02 -.135E+02   -.594E+02 0.101E+03 0.153E+02   0.271E+02 -.177E+02 -.180E+01   -.985E-04 0.202E-04 0.202E-03
   0.326E+02 -.789E+02 0.717E+01   -.596E+02 0.959E+02 -.729E+01   0.270E+02 -.170E+02 0.113E+00   0.185E-03 0.205E-04 0.177E-03
   -.353E+02 0.718E+02 -.172E+02   0.625E+02 -.880E+02 0.184E+02   -.273E+02 0.161E+02 -.119E+01   0.255E-03 -.230E-03 -.505E-03
   -.341E+02 0.826E+02 0.125E+02   0.611E+02 -.100E+03 -.145E+02   -.270E+02 0.176E+02 0.199E+01   0.281E-03 0.898E-04 0.555E-03
   -.321E+02 0.812E+02 0.727E+01   0.593E+02 -.985E+02 -.832E+01   -.272E+02 0.173E+02 0.105E+01   -.428E-03 -.935E-04 0.331E-03
   0.480E+02 0.672E+02 -.247E+01   -.487E+02 -.991E+02 0.267E+01   0.778E+00 0.319E+02 -.210E+00   -.221E-03 -.105E-03 -.817E-03
   0.559E+02 0.736E+02 -.151E+02   -.576E+02 -.106E+03 0.172E+02   0.174E+01 0.324E+02 -.204E+01   0.187E-03 -.195E-04 0.876E-04
   0.524E+02 0.678E+02 0.580E+01   -.536E+02 -.998E+02 -.569E+01   0.123E+01 0.319E+02 -.122E+00   -.262E-03 -.174E-04 -.845E-05
   -.435E+02 -.663E+02 -.575E+01   0.439E+02 0.980E+02 0.591E+01   -.419E+00 -.317E+02 -.149E+00   -.159E-03 -.363E-04 -.322E-03
   -.542E+02 -.709E+02 0.130E+02   0.558E+02 0.103E+03 -.152E+02   -.167E+01 -.322E+02 0.216E+01   -.283E-03 -.414E-04 0.515E-03
   -.541E+02 -.706E+02 0.103E+02   0.554E+02 0.103E+03 -.117E+02   -.134E+01 -.322E+02 0.142E+01   0.158E-03 0.236E-03 0.341E-03
   0.136E+02 0.126E+01 0.437E+02   -.234E+02 -.183E+01 -.754E+02   0.976E+01 0.560E+00 0.318E+02   0.130E-02 -.321E-03 -.692E-03
   -.272E+01 -.691E+00 -.507E+02   0.413E+01 0.785E+00 0.826E+02   -.142E+01 -.916E-01 -.319E+02   -.257E-03 0.627E-04 -.238E-03
   -.136E+00 -.105E+00 0.319E+02   0.780E-01 0.180E+00 -.648E+02   0.546E-01 -.766E-01 0.329E+02   -.870E-04 -.763E-04 0.821E-03
   -.302E+02 -.398E+01 -.433E+02   0.482E+02 0.529E+01 0.711E+02   -.180E+02 -.131E+01 -.278E+02   0.540E-03 0.189E-03 0.832E-03
   0.350E+00 0.522E-02 0.466E+02   -.463E+00 0.180E-01 -.790E+02   0.111E+00 -.243E-01 0.323E+02   -.259E-04 -.296E-04 -.419E-03
   0.145E+01 -.153E+00 0.367E+02   -.244E+01 0.433E-01 -.689E+02   0.987E+00 0.115E+00 0.322E+02   -.128E-03 0.234E-03 -.479E-03
   0.101E+03 0.491E+02 0.603E+01   -.987E+02 -.495E+02 -.611E+01   -.202E+01 0.326E+00 0.746E-01   -.781E-04 -.321E-03 -.782E-03
   0.108E+03 0.496E+02 -.239E+02   -.106E+03 -.507E+02 0.239E+02   -.188E+01 0.108E+01 0.350E-01   -.124E-03 0.925E-04 0.698E-03
   0.106E+03 0.491E+02 0.158E+02   -.104E+03 -.497E+02 -.157E+02   -.199E+01 0.620E+00 -.166E+00   -.181E-04 0.541E-04 0.731E-03
   -.957E+02 -.520E+02 -.200E+02   0.937E+02 0.519E+02 0.202E+02   0.199E+01 0.162E-01 -.109E+00   0.225E-03 0.198E-03 -.794E-03
   -.109E+03 -.528E+02 0.213E+02   0.107E+03 0.538E+02 -.211E+02   0.186E+01 -.989E+00 -.156E+00   -.460E-04 0.137E-03 0.637E-03
   -.106E+03 -.489E+02 0.100E+02   0.104E+03 0.496E+02 -.101E+02   0.192E+01 -.787E+00 0.533E-02   -.351E-03 0.641E-03 0.412E-03
   -.863E+02 0.693E+02 0.641E+01   0.859E+02 -.672E+02 -.640E+01   0.411E+00 -.206E+01 -.113E-01   -.207E-03 -.409E-03 -.168E-02
   -.100E+03 0.686E+02 -.277E+02   0.100E+03 -.665E+02 0.277E+02   0.515E-02 -.209E+01 0.810E-01   0.375E-07 -.130E-03 0.338E-03
   -.937E+02 0.686E+02 0.161E+02   0.933E+02 -.665E+02 -.159E+02   0.421E+00 -.206E+01 -.191E+00   -.123E-03 -.152E-03 0.550E-03
   0.867E+02 -.704E+02 -.224E+02   -.861E+02 0.683E+02 0.221E+02   -.645E+00 0.213E+01 0.357E+00   -.298E-03 -.518E-04 -.133E-02
   0.977E+02 -.702E+02 0.228E+02   -.977E+02 0.680E+02 -.227E+02   -.217E-01 0.216E+01 -.180E+00   -.143E-03 -.634E-04 0.501E-03
   0.978E+02 -.679E+02 0.122E+02   -.975E+02 0.659E+02 -.121E+02   -.331E+00 0.201E+01 -.395E-01   -.168E-03 -.803E-04 0.435E-03
   -.103E+02 -.113E+03 0.634E+01   0.896E+01 0.111E+03 -.657E+01   0.139E+01 0.154E+01 0.231E+00   0.220E-03 0.349E-03 -.107E-02
   -.140E+02 -.119E+03 -.259E+02   0.121E+02 0.118E+03 0.258E+02   0.187E+01 0.106E+01 0.107E+00   0.153E-03 0.366E-04 0.451E-03
   -.104E+02 -.117E+03 0.149E+02   0.884E+01 0.116E+03 -.148E+02   0.153E+01 0.143E+01 -.120E+00   0.367E-03 0.117E-03 0.782E-03
   0.727E+01 0.109E+03 -.196E+02   -.596E+01 -.107E+03 0.199E+02   -.131E+01 -.165E+01 -.303E+00   0.426E-03 0.440E-04 -.918E-03
   0.994E+01 0.121E+03 0.222E+02   -.811E+01 -.120E+03 -.220E+02   -.183E+01 -.112E+01 -.179E+00   0.373E-03 0.122E-03 0.751E-03
   0.115E+02 0.117E+03 0.118E+02   -.985E+01 -.116E+03 -.117E+02   -.162E+01 -.128E+01 -.848E-01   -.765E-04 -.310E-03 0.192E-03
   0.132E+02 0.586E+01 -.673E+02   -.129E+02 -.568E+01 0.675E+02   -.343E+00 -.183E+00 -.195E+00   -.251E-03 -.691E-04 -.203E-03
   -.105E+01 0.257E+00 -.335E+02   0.104E+01 -.244E+00 0.339E+02   0.144E-01 -.141E-01 -.446E+00   -.360E-04 -.956E-04 0.629E-03
   -.172E+01 -.156E+01 -.473E+02   0.170E+01 0.162E+01 0.476E+02   0.188E-01 -.533E-01 -.252E+00   0.777E-04 0.532E-03 -.994E-04
   0.377E+01 0.197E+01 0.290E+02   -.371E+01 -.212E+01 -.295E+02   -.651E-01 0.157E+00 0.447E+00   -.506E-04 0.221E-03 -.221E-03
   0.585E+00 0.116E+00 0.644E+02   -.582E+00 -.121E+00 -.645E+02   -.591E-02 0.175E-02 0.136E+00   -.498E-04 -.222E-03 0.633E-03
   -.672E+01 -.372E+01 0.545E+02   0.654E+01 0.360E+01 -.549E+02   0.186E+00 0.108E+00 0.317E+00   0.283E-03 -.171E-03 -.234E-03
   0.440E+01 0.719E+01 -.576E+02   -.433E+01 -.718E+01 0.578E+02   -.814E-01 -.480E-02 -.175E+00   0.803E-05 0.217E-04 -.140E-02
   0.510E+00 0.447E+01 -.497E+02   -.533E+00 -.443E+01 0.497E+02   0.272E-01 -.368E-01 -.327E-01   -.121E-03 0.482E-04 0.793E-03
   -.636E+00 0.117E+01 -.427E+02   0.627E+00 -.113E+01 0.429E+02   0.125E-01 -.364E-01 -.182E+00   0.177E-03 -.120E-03 0.485E-03
   -.618E+01 -.550E+01 0.420E+02   0.601E+01 0.557E+01 -.423E+02   0.165E+00 -.697E-01 0.254E+00   -.224E-03 -.482E-04 -.151E-02
   0.208E+01 -.105E+01 0.471E+02   -.204E+01 0.987E+00 -.470E+02   -.392E-01 0.621E-01 -.398E-01   -.459E-04 -.127E-03 0.714E-03
   -.195E+01 -.253E+01 0.597E+02   0.193E+01 0.253E+01 -.598E+02   0.210E-01 0.163E-02 0.134E+00   -.561E-04 0.166E-03 0.432E-03
   0.847E+01 0.405E+02 -.190E+01   -.939E+01 -.399E+02 0.186E+01   0.922E+00 -.595E+00 0.388E-01   0.436E-04 -.159E-03 -.561E-03
   0.986E+01 0.384E+02 -.810E+01   -.110E+02 -.376E+02 0.799E+01   0.118E+01 -.798E+00 0.112E+00   0.355E-05 -.193E-03 0.391E-03
   0.951E+01 0.408E+02 0.674E+01   -.106E+02 -.401E+02 -.656E+01   0.109E+01 -.690E+00 -.177E+00   0.173E-04 -.153E-03 0.242E-03
   -.695E+01 -.389E+02 -.431E+01   0.777E+01 0.384E+02 0.449E+01   -.816E+00 0.520E+00 -.183E+00   0.603E-04 -.291E-03 -.636E-03
   -.891E+01 -.397E+02 0.641E+01   0.996E+01 0.389E+02 -.628E+01   -.105E+01 0.792E+00 -.140E+00   0.707E-04 -.756E-04 0.394E-03
   -.102E+02 -.395E+02 0.516E+01   0.112E+02 0.388E+02 -.508E+01   -.102E+01 0.658E+00 -.707E-01   0.164E-03 -.443E-03 0.415E-03
   -.386E+02 -.110E+02 0.273E+01   0.386E+02 0.973E+01 -.261E+01   0.602E-02 0.128E+01 -.120E+00   0.170E-03 0.166E-03 -.443E-03
   -.405E+02 -.143E+02 -.843E+01   0.403E+02 0.130E+02 0.832E+01   0.209E+00 0.128E+01 0.104E+00   0.121E-03 0.604E-04 0.161E-03
   -.405E+02 -.114E+02 0.731E+01   0.404E+02 0.101E+02 -.714E+01   0.535E-01 0.131E+01 -.168E+00   0.248E-03 0.211E-03 0.406E-03
   0.359E+02 0.111E+02 -.108E+02   -.360E+02 -.966E+01 0.107E+02   0.112E+00 -.140E+01 0.155E+00   0.151E-03 0.400E-04 -.472E-03
   0.389E+02 0.117E+02 0.598E+01   -.387E+02 -.103E+02 -.582E+01   -.158E+00 -.135E+01 -.161E+00   0.245E-03 0.114E-03 0.358E-03
   0.407E+02 0.131E+02 0.464E+01   -.406E+02 -.119E+02 -.452E+01   -.113E+00 -.117E+01 -.115E+00   0.504E-04 -.255E-05 0.162E-03
   0.311E+02 -.296E+02 0.100E+01   -.300E+02 0.302E+02 -.857E+00   -.116E+01 -.584E+00 -.145E+00   -.292E-03 0.236E-03 -.411E-03
   0.309E+02 -.278E+02 -.984E+01   -.297E+02 0.283E+02 0.981E+01   -.120E+01 -.406E+00 0.363E-01   -.368E-04 0.621E-04 0.258E-03
   0.310E+02 -.292E+02 0.682E+01   -.299E+02 0.298E+02 -.669E+01   -.117E+01 -.606E+00 -.130E+00   -.363E-03 0.126E-03 0.288E-03
   -.296E+02 0.304E+02 -.864E+01   0.284E+02 -.311E+02 0.847E+01   0.117E+01 0.718E+00 0.168E+00   -.298E-03 -.303E-04 -.724E-03
   -.302E+02 0.280E+02 0.621E+01   0.289E+02 -.286E+02 -.605E+01   0.127E+01 0.533E+00 -.164E+00   -.189E-03 0.540E-04 0.233E-03
   -.306E+02 0.292E+02 0.586E+01   0.295E+02 -.297E+02 -.575E+01   0.103E+01 0.446E+00 -.108E+00   -.142E-03 0.409E-04 0.103E-03
   0.278E+02 0.719E+00 0.598E+02   -.321E+02 -.104E+01 -.663E+02   0.428E+01 0.326E+00 0.651E+01   0.360E-04 0.158E-04 -.917E-04
   -.198E+00 0.278E-01 -.694E+02   0.222E+00 -.317E-01 0.773E+02   -.263E-01 0.451E-02 -.789E+01   0.313E-05 0.111E-05 -.976E-05
   -.149E+01 -.180E+00 -.709E+02   0.172E+01 0.201E+00 0.787E+02   -.230E+00 -.220E-01 -.784E+01   -.118E-05 -.460E-05 -.795E-04
   -.164E+02 -.689E+00 -.681E+02   0.186E+02 0.827E+00 0.756E+02   -.230E+01 -.138E+00 -.743E+01   0.667E-04 -.410E-05 -.123E-03
   0.205E+01 -.796E-01 0.678E+02   -.238E+01 0.653E-01 -.756E+02   0.330E+00 0.127E-01 0.784E+01   0.618E-05 -.736E-05 -.109E-03
   -.225E+00 0.988E-01 -.758E+02   0.240E+00 -.117E+00 0.837E+02   -.118E-01 0.187E-01 -.786E+01   0.213E-05 -.426E-05 0.122E-03
 -----------------------------------------------------------------------------------------------
   0.613E+01 0.168E+00 -.516E+02   -.387E-12 0.160E-12 0.384E-12   -.613E+01 -.171E+00 0.516E+02   0.103E-02 -.167E-02 0.516E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93634      0.73263      0.42324        -0.004927     -0.001015      0.002514
      2.97201      0.74922      7.31241         0.005298      0.000848     -0.000777
      2.87362      0.69859     14.27616        -0.000604     -0.000478     -0.000821
      1.83522      7.52964      6.45024         0.004478      0.006599      0.002403
      1.80379      7.51526     13.35835         0.000882      0.002868      0.001344
      1.83622      7.53103     20.26758         0.005798     -0.001173      0.001092
      7.53490      2.10566      0.46576         0.020716     -0.008973      0.007511
      7.41469      2.18683      7.34739         0.004139     -0.002980     -0.001231
      7.52406      2.12287     14.28223         0.005884     -0.002320      0.004411
     -2.79661      6.19373      6.38327         0.002316     -0.003204      0.001962
     -2.64118      6.08682     13.35608        -0.002763      0.004956     -0.000726
     -2.66184      6.10863     20.24604        -0.004471      0.004167     -0.002990
      3.94748      5.44745      0.46822        -0.002019      0.021231      0.008604
      3.94461      5.30618      7.35748        -0.002356      0.002174     -0.000421
      3.94741      5.44937     14.28388        -0.003222      0.006805      0.004015
      0.84493      2.79163      6.39002        -0.001316     -0.005102     -0.005726
      0.83501      2.94302     13.35511        -0.000824     -0.004889     -0.002072
      0.83806      2.92047     20.24286         0.000786     -0.009906     -0.002496
      2.00397      7.60542      3.95123         0.000527     -0.003310     -0.001479
      1.99303      7.62747     10.86617         0.005871      0.000706      0.002607
      2.00063      7.62889     17.77088        -0.001741     -0.004585      0.000444
      2.81663      0.67999      2.92376         0.004458      0.003799      0.001408
      2.75269      0.63054      9.80709        -0.003744     -0.003531     -0.001749
      2.86681      0.70283     16.77896         0.001841      0.001265     -0.000091
     -2.71734      6.11993      3.88189         0.001276     -0.005654     -0.000640
     -2.81822      6.18041     10.86285         0.006529     -0.005382     -0.003479
     -2.77621      6.15034     17.74790         0.004542     -0.004940     -0.001893
      7.52421      2.14660      2.97275        -0.014258      0.010098      0.005830
      7.58457      2.10609      9.83854        -0.002519      0.003401      0.001703
      7.50284      2.13849     16.78602        -0.003208      0.004604      0.002269
      0.82668      2.85691      3.88804         0.000103      0.003968     -0.006234
      0.82655      2.73648     10.86206         0.000465      0.003306     -0.004066
      0.83554      2.78270     17.74457        -0.003871      0.006464     -0.000440
      3.96124      5.43311      2.97391        -0.003301     -0.017357      0.007438
      3.95010      5.51462      9.84756         0.002246     -0.005689      0.002278
      3.96371      5.43185     16.78705        -0.001173     -0.007815      0.002263
     -0.84845      4.03158      1.68869        -0.003771      0.006204      0.006001
     -0.83164      4.02648      8.58391        -0.000572     -0.002818     -0.003648
     -0.84671      4.02752     15.52444         0.001865      0.002805      0.001460
      5.63690      4.24050      5.16649         0.000017     -0.001451      0.002204
      5.61755      4.24679     12.10503         0.002220      0.001472      0.002365
      5.63200      4.23727     19.01092        -0.004844     -0.000625      0.000017
      1.71497      5.51623      1.72650        -0.004218     -0.001001      0.002370
      1.71146      5.52230      8.61505         0.002020      0.001663      0.004805
      1.71609      5.52815     15.54099        -0.003544      0.001311      0.002505
      3.07839      2.77119      5.13744        -0.002674      0.001242     -0.003228
      3.06685      2.73601     12.09061        -0.001981     -0.001342     -0.005421
      3.07514      2.76352     18.98626         0.000732     -0.002540     -0.004700
     -0.86368      6.98833      1.68676        -0.002274      0.001094      0.003059
     -0.87369      6.98580      8.58506         0.000838     -0.000138     -0.000283
     -0.86055      6.99038     15.52848         0.003665      0.001650      0.002229
      5.67143      1.29026      5.18040        -0.006185     -0.004321     -0.004717
      5.64489      1.28630     12.10097         0.002020      0.000882     -0.001204
      5.63678      1.28041     19.00742         0.006152     -0.003228      0.001113
      5.03325      1.01856      1.76963         0.000922     -0.000577     -0.005050
      5.01469      1.02232      8.73150         0.001144     -0.002195      0.009569
      5.02486      1.03052     15.54166        -0.000388      0.003451     -0.003529
     -0.24060      7.26739      5.06932         0.001787     -0.003079      0.007798
     -0.25705      7.25603     11.96449         0.001834      0.001138     -0.001130
     -0.23337      7.23780     18.89276         0.001901     -0.004592      0.013006
      6.14979      3.81123      1.69340        -0.001761     -0.001148     -0.025596
      6.15835      3.86309      8.71156         0.001547      0.002724     -0.006731
      6.14889      3.82981     15.52348         0.000019     -0.001028     -0.003871
     -1.36379      4.48070      5.20713        -0.001137     -0.005334      0.001125
     -1.37746      4.42475     11.97790         0.001715     -0.001197      0.006065
     -1.36221      4.42478     18.92836        -0.003422     -0.003246      0.005884
      3.17500      3.40677      1.71872        -0.001986     -0.000112     -0.015880
      3.13565      3.39004      8.73760        -0.001382     -0.000375     -0.006677
      3.16380      3.40977     15.53646        -0.000804     -0.000066     -0.005512
      1.60270      4.86441      5.16880         0.000047      0.000857      0.004013
      1.63450      4.86487     11.96882        -0.000991      0.000230      0.003706
      1.63069      4.87955     18.90707         0.000313     -0.000323      0.005605
      0.03861      0.00135      1.79501         0.023052     -0.003990      0.001952
      4.75438      8.27007      8.21822        -0.006807      0.001983     -0.001240
      0.00414      0.00046     15.71199        -0.003428     -0.001974      0.005095
      4.70576      8.26826      5.02458        -0.000403      0.002998      0.011119
      0.00098     -0.00002     12.48010        -0.002039     -0.001054     -0.011341
     -4.75502      8.27199     19.28698        -0.002583      0.006034     -0.011524
      1.20971      2.11985      1.66412         0.000126     -0.000171     -0.002572
      1.16719      2.03618      8.61848        -0.002168     -0.001902     -0.001382
      1.20498      2.08202     15.51285         0.001260     -0.000815      0.003588
      3.58365      6.10738      5.21612         0.005917     -0.002459      0.003818
      3.59368      6.23256     12.07650        -0.000231     -0.002211     -0.000109
      3.59967      6.20815     18.98613        -0.008152      0.003380     -0.000433
      2.40150      8.26343      1.70033         0.002405     -0.000734      0.000384
      7.18053      0.01002      8.63315        -0.004716      0.002510     -0.000522
      2.37609      8.26818     15.52202         0.001779     -0.000298     -0.008714
      2.35516      0.00840      5.13833         0.010333      0.007246     -0.005202
     -2.41908      8.27212     12.06533        -0.000783     -0.000864     -0.008504
     -2.37199      8.26556     18.97152        -0.002475      0.006210      0.004911
      5.99350      6.15820      1.66953         0.001222      0.008825      0.001802
      5.94506      6.24250      8.62672        -0.000078      0.003838      0.000400
     -3.56773      6.19053     15.51561        -0.000071      0.000492      0.003740
     -1.21435      2.14193      5.20067         0.003168      0.000565      0.004342
     -1.17657      2.04264     12.07268         0.003571      0.002166     -0.000249
     -1.18111      2.05722     18.97933        -0.007096     -0.001908     -0.001802
      0.03495      5.57368      6.88479        -0.000222     -0.005996      0.002653
      0.00625      5.51762     13.77657         0.000751     -0.000972      0.003139
      0.01920      5.52223     20.69102        -0.003826      0.010942      0.005381
      4.77303      2.74364      6.91848        -0.005670      0.002974     -0.000690
      4.77115      2.75286     13.80810        -0.002401     -0.003214     -0.001714
      4.76048      2.72778     20.71302         0.009534     -0.005900     -0.006048
      4.80480      2.76068      3.45679        -0.003170      0.002562     -0.005683
      4.78894      2.76821     10.40160         0.003480      0.005755     -0.004007
      4.78891      2.76364     17.27713         0.004164     -0.003397     -0.005306
     -0.02165      5.49989      3.40774        -0.009206      0.000663      0.003932
     -0.00882      5.51043     10.29672        -0.001529     -0.003323      0.001098
     -0.00723      5.50204     17.21435        -0.000206     -0.001245      0.003488
      3.67507      0.24681      1.70325        -0.001730      0.002720      0.002842
      3.66328      0.24667      8.60997         0.001143      0.000445     -0.000381
      3.67145      0.24825     15.53238         0.000607      0.003867     -0.001863
      1.12140      8.02976      5.16074         0.001844      0.000503      0.004058
      1.09813      8.02549     12.07179         0.002051      0.001729     -0.000920
      1.11384      8.02393     18.98284         0.002440     -0.001796      0.002164
      7.51079      3.04245      1.70460        -0.001996      0.000998     -0.000573
      7.50062      3.07009      8.62315        -0.001581     -0.001769     -0.003458
      7.50349      3.04947     15.52952        -0.000248      0.000604     -0.000683
     -2.73039      5.23946      5.16004        -0.000754     -0.004128      0.003909
     -2.72263      5.21349     12.07479         0.001434      0.000399      0.000982
     -2.71272      5.20748     18.98166        -0.004372     -0.002555     -0.000433
      3.16590      4.96994      1.72396        -0.001620     -0.000953      0.000626
      3.15049      4.94804      8.64414         0.001728     -0.001046     -0.000388
      3.16338      4.97311     15.53869        -0.001017     -0.000996     -0.000322
      1.62187      3.30041      5.14487        -0.000755      0.000936     -0.001270
      1.62415      3.30566     12.06728        -0.000773     -0.000957     -0.002209
      1.62982      3.31900     18.96700         0.002594     -0.002403     -0.000171
      4.17204      8.22802      4.20505         0.017186      0.004732      0.005110
     -4.77174      8.27178     13.45876        -0.001876      0.000693     -0.009139
      0.05023      0.00238     20.26690         0.001351     -0.001601     -0.009808
      0.32674      0.01840      2.73064        -0.030987     -0.000069      0.015367
      4.71288      8.26847      7.23846        -0.002238     -0.001580     -0.002310
     -4.77039      8.27053     16.69005         0.003410      0.000575      0.004589
 -----------------------------------------------------------------------------------
    total drift:                                0.003037     -0.004773     -0.008776


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63436788 eV

  energy  without entropy=     -934.63436788  energy(sigma->0) =     -934.63436788
 
 d Force = 0.2229791E-03[ 0.208E-03, 0.238E-03]  d Energy = 0.2245507E-03-0.157E-05
 d Force = 0.6221626E-01[ 0.621E-01, 0.624E-01]  d Ewald  = 0.6221739E-01-0.112E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.22964      0.56053     -0.15564
      0.56053    -44.02997      0.00127
     -0.15564      0.00127    -45.99556
  FORCES: max atom, RMS     0.034588    0.008647
  FORCE total and by dimension    0.099351    0.030987
  Stress total and by dimension   79.281435   47.229641
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.190E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4724
 eigenvalue spectrum of G is  0.7093  1.8539  1.8539


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61314.43 KBytes
  max/ min on nodes  :       5742.81       4783.77

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.18: real time    9.24


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.85: real time    1.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.94: real time    1.94

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.1977052E-03  (-0.3035568E-02)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604462 magnetization 

 Broyden mixing:
  rms(total) = 0.34805E-02    rms(broyden)= 0.34557E-02
  rms(prec ) = 0.35542E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.00613750
  -Hartree energ DENC   =    -17283.94901337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55073028
  PAW double counting   =    101738.04606188  -101734.31925512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60435432
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63456576 eV

  energy without entropy =     -934.63456576  energy(sigma->0) =     -934.63456576


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4177
 total energy-change (2. order) :-0.7283212E-04  (-0.8331891E-04)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604522 magnetization 

 Broyden mixing:
  rms(total) = 0.15589E-02    rms(broyden)= 0.15531E-02
  rms(prec ) = 0.16344E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9753
  0.9753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.00613750
  -Hartree energ DENC   =    -17283.94689223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55044770
  PAW double counting   =    101737.97846228  -101734.25182671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60609453
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63463860 eV

  energy without entropy =     -934.63463860  energy(sigma->0) =     -934.63463860


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5087
 total energy-change (2. order) : 0.6992996E-05  (-0.2642972E-05)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604288 magnetization 

 Broyden mixing:
  rms(total) = 0.95798E-03    rms(broyden)= 0.95719E-03
  rms(prec ) = 0.10094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6388
  1.0448  2.2328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.00613750
  -Hartree energ DENC   =    -17283.95060732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55061998
  PAW double counting   =    101737.97730202  -101734.25062928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60258188
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63463160 eV

  energy without entropy =     -934.63463160  energy(sigma->0) =     -934.63463160


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    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  :  3979
 total energy-change (2. order) : 0.1282286E-05  (-0.1402420E-05)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604069 magnetization 

 Broyden mixing:
  rms(total) = 0.27022E-03    rms(broyden)= 0.26976E-03
  rms(prec ) = 0.28534E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3902
  2.2320  0.9694  0.9694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.00613750
  -Hartree energ DENC   =    -17283.95347865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55068339
  PAW double counting   =    101737.96094364  -101734.23403376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60000982
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63463032 eV

  energy without entropy =     -934.63463032  energy(sigma->0) =     -934.63463032


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.50: real time    0.50
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    1.00

 eigenvalue-minimisations  :  2468
 total energy-change (2. order) : 0.2955640E-06  (-0.4421489E-07)
 number of electron     864.0000080 magnetization 
 augmentation part      122.8604069 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.00613750
  -Hartree energ DENC   =    -17283.95293698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55063336
  PAW double counting   =    101737.95664892  -101734.22969714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60054306
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63463003 eV

  energy without entropy =     -934.63463003  energy(sigma->0) =     -934.63463003


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




 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 -71.4971       2 -71.4740       3 -71.4849       4 -71.5015       5 -71.4763
       6 -71.4808       7 -71.5210       8 -71.5025       9 -71.4840      10 -71.5406
      11 -71.4671      12 -71.4923      13 -71.5100      14 -71.5287      15 -71.4813
      16 -71.5230      17 -71.4650      18 -71.5031      19 -71.5256      20 -71.4956
      21 -71.4840      22 -71.4924      23 -71.4886      24 -71.4527      25 -71.5104
      26 -71.4862      27 -71.4980      28 -71.4973      29 -71.5019      30 -71.4519
      31 -71.4961      32 -71.4812      33 -71.5049      34 -71.4838      35 -71.5096
      36 -71.4517      37 -71.7373      38 -71.7308      39 -71.7026      40 -71.7580
      41 -71.7267      42 -71.7040      43 -71.7260      44 -71.7508      45 -71.6991
      46 -71.7381      47 -71.7252      48 -71.7126      49 -71.6991      50 -71.7496
      51 -71.6973      52 -71.7015      53 -71.7292      54 -71.7073      55 -71.6957
      56 -71.7096      57 -71.6912      58 -71.6911      59 -71.6964      60 -71.6892
      61 -71.7338      62 -71.7018      63 -71.6925      64 -71.7778      65 -71.6925
      66 -71.6897      67 -71.7195      68 -71.7036      69 -71.6902      70 -71.7549
      71 -71.6882      72 -71.6902      73 -71.2608      74 -71.0312      75 -71.2198
      76 -71.3304      77 -71.0649      78 -71.1059      79 -44.6395      80 -44.6155
      81 -44.6012      82 -44.6954      83 -44.5967      84 -44.6109      85 -44.6752
      86 -44.6076      87 -44.6099      88 -44.7492      89 -44.6127      90 -44.5951
      91 -44.6111      92 -44.6290      93 -44.6017      94 -44.6403      95 -44.5965
      96 -44.6194      97 -44.8575      98 -44.9588      99 -44.9159     100 -44.9831
     101 -44.8287     102 -44.8481     103 -44.8451     104 -44.8425     105 -44.8703
     106 -44.8736     107 -44.8481     108 -44.7688     109 -86.5468     110 -86.5545
     111 -86.5280     112 -86.5581     113 -86.5458     114 -86.5377     115 -86.5672
     116 -86.5537     117 -86.5283     118 -86.5905     119 -86.5389     120 -86.5403
     121 -86.5561     122 -86.5668     123 -86.5280     124 -86.5723     125 -86.5375
     126 -86.5467     127 -36.2155     128 -35.7069     129 -35.7252     130 -36.0823
     131 -35.5960     132 -35.9741
 
 
 
 E-fermi :   2.0881     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0883      2.00000
      2     -36.0643      2.00000
      3     -36.0269      2.00000
      4     -35.9928      2.00000
      5     -35.9887      2.00000
      6     -35.9799      2.00000
      7     -35.9700      2.00000
      8     -35.9681      2.00000
      9     -35.9649      2.00000
     10     -35.9571      2.00000
     11     -35.9438      2.00000
     12     -35.8936      2.00000
     13     -35.8650      2.00000
     14     -35.8230      2.00000
     15     -35.7963      2.00000
     16     -35.7702      2.00000
     17     -35.7665      2.00000
     18     -35.7501      2.00000
     19     -35.7424      2.00000
     20     -35.7398      2.00000
     21     -35.7373      2.00000
     22     -35.7349      2.00000
     23     -35.7341      2.00000
     24     -35.7334      2.00000
     25     -35.7309      2.00000
     26     -35.7272      2.00000
     27     -35.7257      2.00000
     28     -35.7202      2.00000
     29     -35.7199      2.00000
     30     -35.7183      2.00000
     31     -18.3233      2.00000
     32     -18.2988      2.00000
     33     -18.2940      2.00000
     34     -18.2888      2.00000
     35     -18.2722      2.00000
     36     -18.2581      2.00000
     37     -18.2531      2.00000
     38     -18.2488      2.00000
     39     -18.2430      2.00000
     40     -18.2232      2.00000
     41     -18.2170      2.00000
     42     -18.1705      2.00000
     43     -18.1653      2.00000
     44     -18.1595      2.00000
     45     -18.1540      2.00000
     46     -18.1451      2.00000
     47     -18.0729      2.00000
     48     -18.0619      2.00000
     49     -17.5651      2.00000
     50     -17.4486      2.00000
     51     -17.4452      2.00000
     52     -17.3118      2.00000
     53     -17.2908      2.00000
     54     -17.2723      2.00000
     55     -17.2561      2.00000
     56     -17.2520      2.00000
     57     -17.2355      2.00000
     58     -17.2314      2.00000
     59     -17.2251      2.00000
     60     -17.2237      2.00000
     61     -17.2124      2.00000
     62     -17.1866      2.00000
     63     -17.1830      2.00000
     64     -17.1817      2.00000
     65     -17.1779      2.00000
     66     -17.1739      2.00000
     67     -17.1608      2.00000
     68     -17.1433      2.00000
     69     -17.1272      2.00000
     70     -17.1134      2.00000
     71     -17.1090      2.00000
     72     -17.1035      2.00000
     73     -17.0956      2.00000
     74     -17.0859      2.00000
     75     -17.0834      2.00000
     76     -17.0792      2.00000
     77     -17.0745      2.00000
     78     -17.0724      2.00000
     79     -17.0715      2.00000
     80     -17.0582      2.00000
     81     -17.0576      2.00000
     82     -17.0463      2.00000
     83     -17.0400      2.00000
     84     -17.0367      2.00000
     85     -17.0345      2.00000
     86     -17.0290      2.00000
     87     -17.0264      2.00000
     88     -17.0038      2.00000
     89     -16.9894      2.00000
     90     -16.9652      2.00000
     91     -16.9624      2.00000
     92     -16.9548      2.00000
     93     -16.9484      2.00000
     94     -16.9414      2.00000
     95     -16.9364      2.00000
     96     -16.9123      2.00000
     97     -16.9057      2.00000
     98     -16.8993      2.00000
     99     -16.8949      2.00000
    100     -16.8934      2.00000
    101     -16.8898      2.00000
    102     -16.8849      2.00000
    103     -16.8802      2.00000
    104     -16.8763      2.00000
    105     -16.8741      2.00000
    106     -16.8722      2.00000
    107     -16.8692      2.00000
    108     -16.8610      2.00000
    109     -16.8562      2.00000
    110     -16.8547      2.00000
    111     -16.8472      2.00000
    112     -16.8422      2.00000
    113     -16.8379      2.00000
    114     -16.8369      2.00000
    115     -16.8310      2.00000
    116     -16.8099      2.00000
    117     -16.8051      2.00000
    118     -16.7939      2.00000
    119     -16.7879      2.00000
    120     -16.7818      2.00000
    121     -16.7803      2.00000
    122     -16.7391      2.00000
    123     -16.7321      2.00000
    124     -16.7061      2.00000
    125     -16.6955      2.00000
    126     -16.6922      2.00000
    127     -16.6902      2.00000
    128     -16.6892      2.00000
    129     -16.6860      2.00000
    130     -16.6820      2.00000
    131     -16.6466      2.00000
    132     -16.6422      2.00000
    133     -16.6393      2.00000
    134     -16.6321      2.00000
    135     -16.6109      2.00000
    136     -16.6102      2.00000
    137     -16.5986      2.00000
    138     -16.5964      2.00000
    139     -15.5868      2.00000
    140     -15.4472      2.00000
    141     -15.4386      2.00000
    142     -15.4354      2.00000
    143     -15.4263      2.00000
    144     -15.3873      2.00000
    145     -15.3842      2.00000
    146     -15.3771      2.00000
    147     -15.3722      2.00000
    148     -15.3635      2.00000
    149     -15.3548      2.00000
    150     -15.3443      2.00000
    151     -15.3202      2.00000
    152     -15.3171      2.00000
    153     -15.3114      2.00000
    154     -15.3089      2.00000
    155     -15.2608      2.00000
    156     -15.2411      2.00000
    157     -15.2376      2.00000
    158     -15.2351      2.00000
    159     -15.2278      2.00000
    160     -15.2266      2.00000
    161     -15.2197      2.00000
    162     -15.2058      2.00000
    163     -15.2046      2.00000
    164     -15.1918      2.00000
    165     -15.1888      2.00000
    166     -15.1853      2.00000
    167     -15.1815      2.00000
    168     -15.1763      2.00000
    169     -15.1697      2.00000
    170     -15.1673      2.00000
    171     -15.1629      2.00000
    172     -15.1537      2.00000
    173     -15.1429      2.00000
    174     -15.1400      2.00000
    175     -15.1212      2.00000
    176     -15.0946      2.00000
    177     -15.0934      2.00000
    178     -15.0904      2.00000
    179     -15.0878      2.00000
    180     -15.0840      2.00000
    181     -15.0803      2.00000
    182     -15.0557      2.00000
    183     -15.0547      2.00000
    184     -15.0452      2.00000
    185     -15.0405      2.00000
    186     -15.0359      2.00000
    187     -15.0323      2.00000
    188     -15.0154      2.00000
    189     -15.0106      2.00000
    190     -14.9552      2.00000
    191     -14.9506      2.00000
    192     -14.9480      2.00000
    193     -14.9334      2.00000
    194     -14.8063      2.00000
    195     -14.7862      2.00000
    196     -14.6625      2.00000
    197     -14.6351      2.00000
    198     -14.5972      2.00000
    199      -5.3286      2.00000
    200      -5.1809      2.00000
    201      -5.1789      2.00000
    202      -5.0026      2.00000
    203      -4.9982      2.00000
    204      -4.9322      2.00000
    205      -4.9277      2.00000
    206      -4.9113      2.00000
    207      -4.9094      2.00000
    208      -4.9028      2.00000
    209      -4.8967      2.00000
    210      -4.8532      2.00000
    211      -4.8432      2.00000
    212      -4.8285      2.00000
    213      -4.8235      2.00000
    214      -4.8229      2.00000
    215      -4.8128      2.00000
    216      -4.8101      2.00000
    217      -3.2827      2.00000
    218      -3.1297      2.00000
    219      -3.0818      2.00000
    220      -3.0739      2.00000
    221      -3.0426      2.00000
    222      -3.0250      2.00000
    223      -3.0185      2.00000
    224      -3.0151      2.00000
    225      -3.0100      2.00000
    226      -2.9923      2.00000
    227      -2.9889      2.00000
    228      -2.9839      2.00000
    229      -2.9827      2.00000
    230      -2.9795      2.00000
    231      -2.9753      2.00000
    232      -2.9362      2.00000
    233      -2.9311      2.00000
    234      -2.9245      2.00000
    235      -2.8692      2.00000
    236      -2.8595      2.00000
    237      -2.8063      2.00000
    238      -2.7822      2.00000
    239      -2.7735      2.00000
    240      -2.7462      2.00000
    241      -2.7439      2.00000
    242      -2.7262      2.00000
    243      -2.6903      2.00000
    244      -2.6522      2.00000
    245      -2.6447      2.00000
    246      -2.6437      2.00000
    247      -2.6392      2.00000
    248      -2.6302      2.00000
    249      -2.6139      2.00000
    250      -2.6013      2.00000
    251      -2.5734      2.00000
    252      -2.5585      2.00000
    253      -2.5521      2.00000
    254      -2.5477      2.00000
    255      -2.5433      2.00000
    256      -2.5418      2.00000
    257      -2.5059      2.00000
    258      -2.4811      2.00000
    259      -2.4728      2.00000
    260      -2.4686      2.00000
    261      -2.4608      2.00000
    262      -2.4584      2.00000
    263      -2.4436      2.00000
    264      -2.4251      2.00000
    265      -2.4240      2.00000
    266      -2.4189      2.00000
    267      -2.4113      2.00000
    268      -2.4107      2.00000
    269      -2.4044      2.00000
    270      -2.3576      2.00000
    271      -2.3336      2.00000
    272      -2.3308      2.00000
    273      -2.3011      2.00000
    274      -2.0354      2.00000
    275      -1.9042      2.00000
    276      -1.7403      2.00000
    277      -1.1081      2.00000
    278      -1.0910      2.00000
    279      -1.0829      2.00000
    280      -1.0582      2.00000
    281      -1.0424      2.00000
    282      -1.0091      2.00000
    283      -0.8885      2.00000
    284      -0.8729      2.00000
    285      -0.8692      2.00000
    286      -0.8586      2.00000
    287      -0.7940      2.00000
    288      -0.7850      2.00000
    289      -0.7467      2.00000
    290      -0.7361      2.00000
    291      -0.7177      2.00000
    292      -0.6922      2.00000
    293      -0.6872      2.00000
    294      -0.6851      2.00000
    295      -0.6730      2.00000
    296      -0.6651      2.00000
    297      -0.6488      2.00000
    298      -0.6135      2.00000
    299      -0.5309      2.00000
    300      -0.5183      2.00000
    301      -0.5153      2.00000
    302      -0.5058      2.00000
    303      -0.5049      2.00000
    304      -0.4979      2.00000
    305      -0.4937      2.00000
    306      -0.4718      2.00000
    307      -0.4639      2.00000
    308      -0.4616      2.00000
    309      -0.4523      2.00000
    310      -0.4454      2.00000
    311      -0.4353      2.00000
    312      -0.4024      2.00000
    313      -0.3986      2.00000
    314      -0.3909      2.00000
    315      -0.3804      2.00000
    316      -0.3599      2.00000
    317      -0.3511      2.00000
    318      -0.3471      2.00000
    319      -0.3349      2.00000
    320      -0.3241      2.00000
    321      -0.3136      2.00000
    322      -0.2988      2.00000
    323      -0.2954      2.00000
    324      -0.2786      2.00000
    325      -0.2701      2.00000
    326      -0.2617      2.00000
    327      -0.2608      2.00000
    328      -0.2468      2.00000
    329      -0.0614      2.00000
    330      -0.0584      2.00000
    331       0.0073      2.00000
    332       0.0168      2.00000
    333       0.0394      2.00000
    334       0.0431      2.00000
    335       0.0464      2.00000
    336       0.0492      2.00000
    337       0.0523      2.00000
    338       0.0997      2.00000
    339       0.1053      2.00000
    340       0.1169      2.00000
    341       0.1229      2.00000
    342       0.1294      2.00000
    343       0.1375      2.00000
    344       0.1736      2.00000
    345       0.1843      2.00000
    346       0.1900      2.00000
    347       0.1920      2.00000
    348       0.1962      2.00000
    349       0.2040      2.00000
    350       0.2061      2.00000
    351       0.2393      2.00000
    352       0.2463      2.00000
    353       0.2561      2.00000
    354       0.2628      2.00000
    355       0.2764      2.00000
    356       0.2809      2.00000
    357       0.2924      2.00000
    358       0.2951      2.00000
    359       0.3754      2.00000
    360       0.3897      2.00000
    361       0.4083      2.00000
    362       0.4144      2.00000
    363       0.4224      2.00000
    364       0.4573      2.00000
    365       0.4729      2.00000
    366       0.6860      2.00000
    367       0.8725      2.00000
    368       0.8947      2.00000
    369       0.9258      2.00000
    370       0.9448      2.00000
    371       0.9507      2.00000
    372       0.9619      2.00000
    373       0.9816      2.00000
    374       0.9928      2.00000
    375       0.9943      2.00000
    376       0.9986      2.00000
    377       1.0268      2.00000
    378       1.0402      2.00000
    379       1.0643      2.00000
    380       1.1277      2.00000
    381       1.1321      2.00000
    382       1.1908      2.00000
    383       1.1970      2.00000
    384       1.2050      2.00000
    385       1.2411      2.00000
    386       1.2424      2.00000
    387       1.2493      2.00000
    388       1.2523      2.00000
    389       1.2564      2.00000
    390       1.2594      2.00000
    391       1.2675      2.00000
    392       1.2706      2.00000
    393       1.2961      2.00000
    394       1.3006      2.00000
    395       1.3083      2.00000
    396       1.3089      2.00000
    397       1.3218      2.00000
    398       1.3397      2.00000
    399       1.3627      2.00000
    400       1.3778      2.00000
    401       1.3840      2.00000
    402       1.3979      2.00000
    403       1.4094      2.00000
    404       1.4267      2.00000
    405       1.4301      2.00000
    406       1.4428      2.00000
    407       1.4577      2.00000
    408       1.4864      2.00000
    409       1.4906      2.00000
    410       1.5323      2.00000
    411       1.5379      2.00000
    412       1.5403      2.00000
    413       1.5694      2.00000
    414       1.5704      2.00000
    415       1.6326      2.00000
    416       1.6356      2.00000
    417       1.6452      2.00000
    418       1.6544      2.00000
    419       1.6593      2.00000
    420       1.6812      2.00000
    421       1.6878      2.00000
    422       1.6886      2.00000
    423       1.6986      2.00000
    424       1.7089      2.00000
    425       1.7176      2.00000
    426       1.7286      2.00000
    427       1.7372      2.00000
    428       1.7436      2.00000
    429       1.7674      2.00000
    430       1.7837      2.00000
    431       1.8020      2.00000
    432       1.8066      2.00000
    433       7.1180      0.00000
    434       7.7064      0.00000
    435       7.8081      0.00000
    436       8.1710      0.00000
    437       8.3847      0.00000
    438       8.4671      0.00000
    439       8.4935      0.00000
    440       8.5178      0.00000
    441       8.5369      0.00000
    442       8.5614      0.00000
    443       8.5649      0.00000
    444       8.5769      0.00000
    445       8.5857      0.00000
    446       8.5962      0.00000
    447       8.6356      0.00000
    448       8.6538      0.00000
    449       8.6712      0.00000
    450       8.6948      0.00000
    451       8.7222      0.00000
    452       8.7263      0.00000
    453       8.7353      0.00000
    454       8.7413      0.00000
    455       8.7871      0.00000
    456       8.8018      0.00000
    457       8.8890      0.00000
    458       8.9249      0.00000
    459       8.9331      0.00000
    460       8.9798      0.00000
    461       9.0170      0.00000
    462       9.0335      0.00000
    463       9.0362      0.00000
    464       9.0505      0.00000
    465       9.0551      0.00000
    466       9.0637      0.00000
    467       9.0750      0.00000
    468       9.0827      0.00000
    469       9.0901      0.00000
    470       9.1267      0.00000
    471       9.1373      0.00000
    472       9.1597      0.00000
    473       9.1912      0.00000
    474       9.2010      0.00000
    475       9.2196      0.00000
    476       9.2354      0.00000
    477       9.2420      0.00000
    478       9.2448      0.00000
    479       9.2583      0.00000
    480       9.2602      0.00000
    481       9.2648      0.00000
    482       9.2794      0.00000
    483       9.2843      0.00000
    484       9.2950      0.00000
    485       9.3266      0.00000
    486       9.3379      0.00000
    487       9.3576      0.00000
    488       9.3713      0.00000
    489       9.3806      0.00000
    490       9.4691      0.00000
    491       9.4926      0.00000
    492       9.5003      0.00000
    493       9.5060      0.00000
    494       9.5220      0.00000
    495       9.5272      0.00000
    496       9.5352      0.00000
    497       9.5396      0.00000
    498       9.5501      0.00000
    499       9.5557      0.00000
    500       9.5659      0.00000
    501       9.5714      0.00000
    502       9.5779      0.00000
    503       9.5897      0.00000
    504       9.5949      0.00000
    505       9.6093      0.00000
    506       9.6141      0.00000
    507       9.6348      0.00000
    508       9.6465      0.00000
    509       9.6605      0.00000
    510       9.6674      0.00000
    511       9.6754      0.00000
    512       9.6771      0.00000
    513       9.6953      0.00000
    514       9.6989      0.00000
    515       9.7068      0.00000
    516       9.7278      0.00000
    517       9.7380      0.00000
    518       9.7468      0.00000
    519       9.7875      0.00000
    520       9.8005      0.00000
    521       9.8053      0.00000
    522       9.8224      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0883      2.00000
      2     -36.0643      2.00000
      3     -36.0269      2.00000
      4     -35.9928      2.00000
      5     -35.9887      2.00000
      6     -35.9799      2.00000
      7     -35.9700      2.00000
      8     -35.9681      2.00000
      9     -35.9649      2.00000
     10     -35.9571      2.00000
     11     -35.9438      2.00000
     12     -35.8936      2.00000
     13     -35.8650      2.00000
     14     -35.8230      2.00000
     15     -35.7963      2.00000
     16     -35.7702      2.00000
     17     -35.7665      2.00000
     18     -35.7501      2.00000
     19     -35.7424      2.00000
     20     -35.7398      2.00000
     21     -35.7373      2.00000
     22     -35.7350      2.00000
     23     -35.7341      2.00000
     24     -35.7334      2.00000
     25     -35.7309      2.00000
     26     -35.7272      2.00000
     27     -35.7257      2.00000
     28     -35.7202      2.00000
     29     -35.7198      2.00000
     30     -35.7183      2.00000
     31     -18.3200      2.00000
     32     -18.3039      2.00000
     33     -18.2924      2.00000
     34     -18.2887      2.00000
     35     -18.2808      2.00000
     36     -18.2775      2.00000
     37     -18.2586      2.00000
     38     -18.2491      2.00000
     39     -18.2350      2.00000
     40     -18.2268      2.00000
     41     -18.2171      2.00000
     42     -18.2056      2.00000
     43     -18.1634      2.00000
     44     -18.1622      2.00000
     45     -18.1263      2.00000
     46     -18.1224      2.00000
     47     -18.1167      2.00000
     48     -18.0243      2.00000
     49     -17.4202      2.00000
     50     -17.3959      2.00000
     51     -17.3685      2.00000
     52     -17.3660      2.00000
     53     -17.3487      2.00000
     54     -17.3423      2.00000
     55     -17.2818      2.00000
     56     -17.2534      2.00000
     57     -17.2432      2.00000
     58     -17.2276      2.00000
     59     -17.2241      2.00000
     60     -17.2230      2.00000
     61     -17.2101      2.00000
     62     -17.2023      2.00000
     63     -17.1936      2.00000
     64     -17.1801      2.00000
     65     -17.1718      2.00000
     66     -17.1617      2.00000
     67     -17.1547      2.00000
     68     -17.1491      2.00000
     69     -17.1412      2.00000
     70     -17.1311      2.00000
     71     -17.1236      2.00000
     72     -17.1208      2.00000
     73     -17.1112      2.00000
     74     -17.1081      2.00000
     75     -17.1019      2.00000
     76     -17.0890      2.00000
     77     -17.0775      2.00000
     78     -17.0581      2.00000
     79     -17.0570      2.00000
     80     -17.0527      2.00000
     81     -17.0454      2.00000
     82     -17.0422      2.00000
     83     -17.0374      2.00000
     84     -17.0352      2.00000
     85     -17.0179      2.00000
     86     -17.0157      2.00000
     87     -17.0028      2.00000
     88     -16.9939      2.00000
     89     -16.9891      2.00000
     90     -16.9747      2.00000
     91     -16.9639      2.00000
     92     -16.9512      2.00000
     93     -16.9393      2.00000
     94     -16.9367      2.00000
     95     -16.9233      2.00000
     96     -16.9210      2.00000
     97     -16.9145      2.00000
     98     -16.9096      2.00000
     99     -16.9010      2.00000
    100     -16.8966      2.00000
    101     -16.8899      2.00000
    102     -16.8866      2.00000
    103     -16.8864      2.00000
    104     -16.8855      2.00000
    105     -16.8703      2.00000
    106     -16.8673      2.00000
    107     -16.8634      2.00000
    108     -16.8613      2.00000
    109     -16.8580      2.00000
    110     -16.8515      2.00000
    111     -16.8453      2.00000
    112     -16.8421      2.00000
    113     -16.8353      2.00000
    114     -16.8280      2.00000
    115     -16.8252      2.00000
    116     -16.8053      2.00000
    117     -16.7976      2.00000
    118     -16.7948      2.00000
    119     -16.7894      2.00000
    120     -16.7845      2.00000
    121     -16.7823      2.00000
    122     -16.7635      2.00000
    123     -16.7402      2.00000
    124     -16.7310      2.00000
    125     -16.7161      2.00000
    126     -16.7112      2.00000
    127     -16.6887      2.00000
    128     -16.6783      2.00000
    129     -16.6616      2.00000
    130     -16.6591      2.00000
    131     -16.6446      2.00000
    132     -16.6356      2.00000
    133     -16.6263      2.00000
    134     -16.6250      2.00000
    135     -16.6205      2.00000
    136     -16.6194      2.00000
    137     -16.6019      2.00000
    138     -16.6001      2.00000
    139     -15.5176      2.00000
    140     -15.4820      2.00000
    141     -15.4310      2.00000
    142     -15.4251      2.00000
    143     -15.4200      2.00000
    144     -15.4176      2.00000
    145     -15.3845      2.00000
    146     -15.3833      2.00000
    147     -15.3720      2.00000
    148     -15.3538      2.00000
    149     -15.3496      2.00000
    150     -15.3436      2.00000
    151     -15.3418      2.00000
    152     -15.3262      2.00000
    153     -15.3162      2.00000
    154     -15.3101      2.00000
    155     -15.3059      2.00000
    156     -15.3016      2.00000
    157     -15.2617      2.00000
    158     -15.2574      2.00000
    159     -15.2520      2.00000
    160     -15.2510      2.00000
    161     -15.2181      2.00000
    162     -15.2164      2.00000
    163     -15.2085      2.00000
    164     -15.2064      2.00000
    165     -15.2008      2.00000
    166     -15.1946      2.00000
    167     -15.1800      2.00000
    168     -15.1761      2.00000
    169     -15.1660      2.00000
    170     -15.1615      2.00000
    171     -15.1336      2.00000
    172     -15.1253      2.00000
    173     -15.1153      2.00000
    174     -15.1109      2.00000
    175     -15.1051      2.00000
    176     -15.0897      2.00000
    177     -15.0838      2.00000
    178     -15.0785      2.00000
    179     -15.0737      2.00000
    180     -15.0682      2.00000
    181     -15.0657      2.00000
    182     -15.0616      2.00000
    183     -15.0575      2.00000
    184     -15.0493      2.00000
    185     -15.0459      2.00000
    186     -15.0395      2.00000
    187     -15.0369      2.00000
    188     -15.0022      2.00000
    189     -14.9971      2.00000
    190     -14.9726      2.00000
    191     -14.9524      2.00000
    192     -14.9438      2.00000
    193     -14.9040      2.00000
    194     -14.7895      2.00000
    195     -14.7739      2.00000
    196     -14.6615      2.00000
    197     -14.6332      2.00000
    198     -14.5946      2.00000
    199      -5.1924      2.00000
    200      -5.1263      2.00000
    201      -5.0830      2.00000
    202      -5.0764      2.00000
    203      -5.0092      2.00000
    204      -5.0047      2.00000
    205      -4.9957      2.00000
    206      -4.9348      2.00000
    207      -4.9278      2.00000
    208      -4.9223      2.00000
    209      -4.9188      2.00000
    210      -4.9031      2.00000
    211      -4.8448      2.00000
    212      -4.8437      2.00000
    213      -4.8221      2.00000
    214      -4.7907      2.00000
    215      -4.7871      2.00000
    216      -4.7378      2.00000
    217      -3.3116      2.00000
    218      -3.2622      2.00000
    219      -3.2505      2.00000
    220      -3.2213      2.00000
    221      -3.2101      2.00000
    222      -3.1926      2.00000
    223      -3.1886      2.00000
    224      -3.0150      2.00000
    225      -2.9985      2.00000
    226      -2.9805      2.00000
    227      -2.9703      2.00000
    228      -2.9617      2.00000
    229      -2.9526      2.00000
    230      -2.9352      2.00000
    231      -2.8930      2.00000
    232      -2.8849      2.00000
    233      -2.8761      2.00000
    234      -2.8655      2.00000
    235      -2.8632      2.00000
    236      -2.8510      2.00000
    237      -2.8436      2.00000
    238      -2.8211      2.00000
    239      -2.8103      2.00000
    240      -2.8010      2.00000
    241      -2.7898      2.00000
    242      -2.7880      2.00000
    243      -2.7393      2.00000
    244      -2.7225      2.00000
    245      -2.6677      2.00000
    246      -2.6480      2.00000
    247      -2.6414      2.00000
    248      -2.6188      2.00000
    249      -2.6148      2.00000
    250      -2.6125      2.00000
    251      -2.5886      2.00000
    252      -2.5774      2.00000
    253      -2.5592      2.00000
    254      -2.5362      2.00000
    255      -2.4871      2.00000
    256      -2.4709      2.00000
    257      -2.4561      2.00000
    258      -2.4497      2.00000
    259      -2.4435      2.00000
    260      -2.4335      2.00000
    261      -2.4290      2.00000
    262      -2.4175      2.00000
    263      -2.4155      2.00000
    264      -2.3796      2.00000
    265      -2.3710      2.00000
    266      -2.3520      2.00000
    267      -2.3394      2.00000
    268      -2.3348      2.00000
    269      -2.3285      2.00000
    270      -2.3186      2.00000
    271      -2.2825      2.00000
    272      -2.2583      2.00000
    273      -2.2183      2.00000
    274      -2.0355      2.00000
    275      -1.8989      2.00000
    276      -1.7178      2.00000
    277      -1.0567      2.00000
    278      -0.9885      2.00000
    279      -0.9827      2.00000
    280      -0.9825      2.00000
    281      -0.9773      2.00000
    282      -0.9676      2.00000
    283      -0.9483      2.00000
    284      -0.8414      2.00000
    285      -0.8407      2.00000
    286      -0.8250      2.00000
    287      -0.7999      2.00000
    288      -0.7945      2.00000
    289      -0.7888      2.00000
    290      -0.7761      2.00000
    291      -0.7547      2.00000
    292      -0.6700      2.00000
    293      -0.6670      2.00000
    294      -0.6179      2.00000
    295      -0.6130      2.00000
    296      -0.5861      2.00000
    297      -0.5737      2.00000
    298      -0.5712      2.00000
    299      -0.5559      2.00000
    300      -0.5527      2.00000
    301      -0.5522      2.00000
    302      -0.5493      2.00000
    303      -0.5339      2.00000
    304      -0.4944      2.00000
    305      -0.4910      2.00000
    306      -0.4818      2.00000
    307      -0.4741      2.00000
    308      -0.4698      2.00000
    309      -0.4574      2.00000
    310      -0.4500      2.00000
    311      -0.4451      2.00000
    312      -0.4389      2.00000
    313      -0.4050      2.00000
    314      -0.3943      2.00000
    315      -0.3913      2.00000
    316      -0.3542      2.00000
    317      -0.3475      2.00000
    318      -0.3275      2.00000
    319      -0.3233      2.00000
    320      -0.3146      2.00000
    321      -0.3078      2.00000
    322      -0.2973      2.00000
    323      -0.2749      2.00000
    324      -0.2537      2.00000
    325      -0.2486      2.00000
    326      -0.2457      2.00000
    327      -0.2154      2.00000
    328      -0.1942      2.00000
    329      -0.1907      2.00000
    330      -0.1473      2.00000
    331      -0.1064      2.00000
    332      -0.0894      2.00000
    333      -0.0531      2.00000
    334      -0.0514      2.00000
    335      -0.0395      2.00000
    336      -0.0337      2.00000
    337       0.0327      2.00000
    338       0.0483      2.00000
    339       0.0687      2.00000
    340       0.0936      2.00000
    341       0.1033      2.00000
    342       0.1073      2.00000
    343       0.1412      2.00000
    344       0.1448      2.00000
    345       0.1599      2.00000
    346       0.1726      2.00000
    347       0.1741      2.00000
    348       0.1878      2.00000
    349       0.2132      2.00000
    350       0.2168      2.00000
    351       0.2292      2.00000
    352       0.2346      2.00000
    353       0.2785      2.00000
    354       0.3072      2.00000
    355       0.3225      2.00000
    356       0.3305      2.00000
    357       0.3344      2.00000
    358       0.4242      2.00000
    359       0.4322      2.00000
    360       0.4468      2.00000
    361       0.4813      2.00000
    362       0.4874      2.00000
    363       0.5013      2.00000
    364       0.5087      2.00000
    365       0.5193      2.00000
    366       0.5704      2.00000
    367       0.8387      2.00000
    368       0.8863      2.00000
    369       0.9095      2.00000
    370       0.9308      2.00000
    371       0.9454      2.00000
    372       0.9699      2.00000
    373       1.0078      2.00000
    374       1.0345      2.00000
    375       1.0504      2.00000
    376       1.0860      2.00000
    377       1.0962      2.00000
    378       1.0982      2.00000
    379       1.1240      2.00000
    380       1.1393      2.00000
    381       1.1598      2.00000
    382       1.1728      2.00000
    383       1.1827      2.00000
    384       1.1995      2.00000
    385       1.2082      2.00000
    386       1.2127      2.00000
    387       1.2261      2.00000
    388       1.2335      2.00000
    389       1.2465      2.00000
    390       1.2618      2.00000
    391       1.2672      2.00000
    392       1.2784      2.00000
    393       1.2910      2.00000
    394       1.3059      2.00000
    395       1.3157      2.00000
    396       1.3219      2.00000
    397       1.3437      2.00000
    398       1.3475      2.00000
    399       1.3552      2.00000
    400       1.3687      2.00000
    401       1.3786      2.00000
    402       1.3841      2.00000
    403       1.4078      2.00000
    404       1.4165      2.00000
    405       1.4352      2.00000
    406       1.4428      2.00000
    407       1.4674      2.00000
    408       1.4764      2.00000
    409       1.4828      2.00000
    410       1.4924      2.00000
    411       1.5045      2.00000
    412       1.5178      2.00000
    413       1.5393      2.00000
    414       1.5452      2.00000
    415       1.5553      2.00000
    416       1.5646      2.00000
    417       1.5768      2.00000
    418       1.5813      2.00000
    419       1.5867      2.00000
    420       1.6005      2.00000
    421       1.6142      2.00000
    422       1.6338      2.00000
    423       1.6361      2.00000
    424       1.6722      2.00000
    425       1.6745      2.00000
    426       1.7356      2.00000
    427       1.7655      2.00000
    428       1.7755      2.00000
    429       1.7914      2.00000
    430       1.7967      2.00000
    431       1.8051      2.00000
    432       1.8214      2.00000
    433       7.6740      0.00000
    434       8.1017      0.00000
    435       8.1084      0.00000
    436       8.1513      0.00000
    437       8.2594      0.00000
    438       8.4179      0.00000
    439       8.4336      0.00000
    440       8.4526      0.00000
    441       8.4659      0.00000
    442       8.4902      0.00000
    443       8.5121      0.00000
    444       8.5599      0.00000
    445       8.5692      0.00000
    446       8.6108      0.00000
    447       8.6300      0.00000
    448       8.6557      0.00000
    449       8.6958      0.00000
    450       8.7497      0.00000
    451       8.7739      0.00000
    452       8.7848      0.00000
    453       8.8134      0.00000
    454       8.8468      0.00000
    455       8.8671      0.00000
    456       8.8738      0.00000
    457       8.8818      0.00000
    458       8.9005      0.00000
    459       8.9127      0.00000
    460       8.9434      0.00000
    461       8.9487      0.00000
    462       8.9794      0.00000
    463       8.9910      0.00000
    464       8.9940      0.00000
    465       9.0072      0.00000
    466       9.0524      0.00000
    467       9.0750      0.00000
    468       9.0923      0.00000
    469       9.1277      0.00000
    470       9.1358      0.00000
    471       9.1400      0.00000
    472       9.1558      0.00000
    473       9.1673      0.00000
    474       9.1957      0.00000
    475       9.2188      0.00000
    476       9.2252      0.00000
    477       9.2417      0.00000
    478       9.2552      0.00000
    479       9.2682      0.00000
    480       9.2764      0.00000
    481       9.3089      0.00000
    482       9.3178      0.00000
    483       9.3309      0.00000
    484       9.3448      0.00000
    485       9.3487      0.00000
    486       9.3559      0.00000
    487       9.3675      0.00000
    488       9.3776      0.00000
    489       9.3839      0.00000
    490       9.3944      0.00000
    491       9.4077      0.00000
    492       9.4135      0.00000
    493       9.4149      0.00000
    494       9.4312      0.00000
    495       9.4427      0.00000
    496       9.4467      0.00000
    497       9.4602      0.00000
    498       9.4668      0.00000
    499       9.4756      0.00000
    500       9.4845      0.00000
    501       9.4974      0.00000
    502       9.5144      0.00000
    503       9.5208      0.00000
    504       9.5348      0.00000
    505       9.5603      0.00000
    506       9.5890      0.00000
    507       9.5939      0.00000
    508       9.5991      0.00000
    509       9.6453      0.00000
    510       9.6468      0.00000
    511       9.6678      0.00000
    512       9.6811      0.00000
    513       9.7055      0.00000
    514       9.7210      0.00000
    515       9.7357      0.00000
    516       9.7503      0.00000
    517       9.7565      0.00000
    518       9.8013      0.00000
    519       9.8121      0.00000
    520       9.8354      0.00000
    521       9.8397      0.00000
    522       9.8773      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0883      2.00000
      2     -36.0643      2.00000
      3     -36.0269      2.00000
      4     -35.9928      2.00000
      5     -35.9887      2.00000
      6     -35.9799      2.00000
      7     -35.9700      2.00000
      8     -35.9681      2.00000
      9     -35.9649      2.00000
     10     -35.9571      2.00000
     11     -35.9438      2.00000
     12     -35.8936      2.00000
     13     -35.8650      2.00000
     14     -35.8230      2.00000
     15     -35.7963      2.00000
     16     -35.7702      2.00000
     17     -35.7665      2.00000
     18     -35.7501      2.00000
     19     -35.7424      2.00000
     20     -35.7398      2.00000
     21     -35.7373      2.00000
     22     -35.7350      2.00000
     23     -35.7341      2.00000
     24     -35.7334      2.00000
     25     -35.7309      2.00000
     26     -35.7272      2.00000
     27     -35.7257      2.00000
     28     -35.7202      2.00000
     29     -35.7198      2.00000
     30     -35.7183      2.00000
     31     -18.3239      2.00000
     32     -18.3081      2.00000
     33     -18.2994      2.00000
     34     -18.2915      2.00000
     35     -18.2828      2.00000
     36     -18.2765      2.00000
     37     -18.2609      2.00000
     38     -18.2446      2.00000
     39     -18.2267      2.00000
     40     -18.2163      2.00000
     41     -18.2043      2.00000
     42     -18.2030      2.00000
     43     -18.1638      2.00000
     44     -18.1547      2.00000
     45     -18.1347      2.00000
     46     -18.1313      2.00000
     47     -18.1151      2.00000
     48     -18.0336      2.00000
     49     -17.4151      2.00000
     50     -17.4017      2.00000
     51     -17.3702      2.00000
     52     -17.3647      2.00000
     53     -17.3496      2.00000
     54     -17.3470      2.00000
     55     -17.2769      2.00000
     56     -17.2529      2.00000
     57     -17.2449      2.00000
     58     -17.2287      2.00000
     59     -17.2237      2.00000
     60     -17.2181      2.00000
     61     -17.2117      2.00000
     62     -17.2001      2.00000
     63     -17.1951      2.00000
     64     -17.1798      2.00000
     65     -17.1741      2.00000
     66     -17.1629      2.00000
     67     -17.1532      2.00000
     68     -17.1468      2.00000
     69     -17.1386      2.00000
     70     -17.1313      2.00000
     71     -17.1261      2.00000
     72     -17.1195      2.00000
     73     -17.1138      2.00000
     74     -17.1125      2.00000
     75     -17.1046      2.00000
     76     -17.0815      2.00000
     77     -17.0769      2.00000
     78     -17.0608      2.00000
     79     -17.0575      2.00000
     80     -17.0507      2.00000
     81     -17.0455      2.00000
     82     -17.0425      2.00000
     83     -17.0403      2.00000
     84     -17.0352      2.00000
     85     -17.0161      2.00000
     86     -17.0092      2.00000
     87     -17.0041      2.00000
     88     -16.9941      2.00000
     89     -16.9876      2.00000
     90     -16.9757      2.00000
     91     -16.9630      2.00000
     92     -16.9559      2.00000
     93     -16.9474      2.00000
     94     -16.9350      2.00000
     95     -16.9242      2.00000
     96     -16.9197      2.00000
     97     -16.9189      2.00000
     98     -16.9042      2.00000
     99     -16.8999      2.00000
    100     -16.8969      2.00000
    101     -16.8918      2.00000
    102     -16.8877      2.00000
    103     -16.8863      2.00000
    104     -16.8776      2.00000
    105     -16.8707      2.00000
    106     -16.8677      2.00000
    107     -16.8624      2.00000
    108     -16.8590      2.00000
    109     -16.8548      2.00000
    110     -16.8530      2.00000
    111     -16.8489      2.00000
    112     -16.8409      2.00000
    113     -16.8369      2.00000
    114     -16.8313      2.00000
    115     -16.8179      2.00000
    116     -16.8056      2.00000
    117     -16.8018      2.00000
    118     -16.7989      2.00000
    119     -16.7935      2.00000
    120     -16.7868      2.00000
    121     -16.7812      2.00000
    122     -16.7647      2.00000
    123     -16.7317      2.00000
    124     -16.7250      2.00000
    125     -16.7176      2.00000
    126     -16.7124      2.00000
    127     -16.6886      2.00000
    128     -16.6789      2.00000
    129     -16.6635      2.00000
    130     -16.6572      2.00000
    131     -16.6438      2.00000
    132     -16.6372      2.00000
    133     -16.6259      2.00000
    134     -16.6254      2.00000
    135     -16.6212      2.00000
    136     -16.6180      2.00000
    137     -16.6032      2.00000
    138     -16.5991      2.00000
    139     -15.5220      2.00000
    140     -15.4882      2.00000
    141     -15.4304      2.00000
    142     -15.4265      2.00000
    143     -15.4213      2.00000
    144     -15.4194      2.00000
    145     -15.3906      2.00000
    146     -15.3810      2.00000
    147     -15.3658      2.00000
    148     -15.3498      2.00000
    149     -15.3458      2.00000
    150     -15.3356      2.00000
    151     -15.3338      2.00000
    152     -15.3291      2.00000
    153     -15.3179      2.00000
    154     -15.3100      2.00000
    155     -15.3064      2.00000
    156     -15.2973      2.00000
    157     -15.2706      2.00000
    158     -15.2606      2.00000
    159     -15.2501      2.00000
    160     -15.2431      2.00000
    161     -15.2217      2.00000
    162     -15.2141      2.00000
    163     -15.2090      2.00000
    164     -15.2071      2.00000
    165     -15.2011      2.00000
    166     -15.1954      2.00000
    167     -15.1711      2.00000
    168     -15.1671      2.00000
    169     -15.1649      2.00000
    170     -15.1555      2.00000
    171     -15.1388      2.00000
    172     -15.1327      2.00000
    173     -15.1182      2.00000
    174     -15.1112      2.00000
    175     -15.1043      2.00000
    176     -15.0919      2.00000
    177     -15.0822      2.00000
    178     -15.0800      2.00000
    179     -15.0771      2.00000
    180     -15.0679      2.00000
    181     -15.0660      2.00000
    182     -15.0597      2.00000
    183     -15.0526      2.00000
    184     -15.0498      2.00000
    185     -15.0484      2.00000
    186     -15.0412      2.00000
    187     -15.0321      2.00000
    188     -15.0016      2.00000
    189     -14.9971      2.00000
    190     -14.9738      2.00000
    191     -14.9557      2.00000
    192     -14.9508      2.00000
    193     -14.9051      2.00000
    194     -14.7898      2.00000
    195     -14.7774      2.00000
    196     -14.6617      2.00000
    197     -14.6331      2.00000
    198     -14.5949      2.00000
    199      -5.1995      2.00000
    200      -5.1220      2.00000
    201      -5.0862      2.00000
    202      -5.0813      2.00000
    203      -5.0033      2.00000
    204      -4.9970      2.00000
    205      -4.9945      2.00000
    206      -4.9375      2.00000
    207      -4.9246      2.00000
    208      -4.9221      2.00000
    209      -4.9149      2.00000
    210      -4.9037      2.00000
    211      -4.8517      2.00000
    212      -4.8442      2.00000
    213      -4.8234      2.00000
    214      -4.7890      2.00000
    215      -4.7866      2.00000
    216      -4.7370      2.00000
    217      -3.3008      2.00000
    218      -3.2682      2.00000
    219      -3.2415      2.00000
    220      -3.2112      2.00000
    221      -3.2093      2.00000
    222      -3.1921      2.00000
    223      -3.1870      2.00000
    224      -3.0240      2.00000
    225      -3.0044      2.00000
    226      -2.9869      2.00000
    227      -2.9708      2.00000
    228      -2.9664      2.00000
    229      -2.9513      2.00000
    230      -2.9396      2.00000
    231      -2.8892      2.00000
    232      -2.8800      2.00000
    233      -2.8747      2.00000
    234      -2.8662      2.00000
    235      -2.8624      2.00000
    236      -2.8556      2.00000
    237      -2.8403      2.00000
    238      -2.8259      2.00000
    239      -2.8063      2.00000
    240      -2.8039      2.00000
    241      -2.7973      2.00000
    242      -2.7875      2.00000
    243      -2.7256      2.00000
    244      -2.6916      2.00000
    245      -2.6622      2.00000
    246      -2.6415      2.00000
    247      -2.6356      2.00000
    248      -2.6232      2.00000
    249      -2.6135      2.00000
    250      -2.6090      2.00000
    251      -2.5919      2.00000
    252      -2.5865      2.00000
    253      -2.5459      2.00000
    254      -2.5337      2.00000
    255      -2.4949      2.00000
    256      -2.4838      2.00000
    257      -2.4618      2.00000
    258      -2.4538      2.00000
    259      -2.4439      2.00000
    260      -2.4350      2.00000
    261      -2.4298      2.00000
    262      -2.4231      2.00000
    263      -2.4061      2.00000
    264      -2.3804      2.00000
    265      -2.3700      2.00000
    266      -2.3505      2.00000
    267      -2.3444      2.00000
    268      -2.3419      2.00000
    269      -2.3244      2.00000
    270      -2.3231      2.00000
    271      -2.2892      2.00000
    272      -2.2810      2.00000
    273      -2.2202      2.00000
    274      -2.0299      2.00000
    275      -1.8979      2.00000
    276      -1.7269      2.00000
    277      -1.0633      2.00000
    278      -1.0049      2.00000
    279      -0.9951      2.00000
    280      -0.9881      2.00000
    281      -0.9731      2.00000
    282      -0.9721      2.00000
    283      -0.9524      2.00000
    284      -0.8492      2.00000
    285      -0.8356      2.00000
    286      -0.8131      2.00000
    287      -0.7998      2.00000
    288      -0.7906      2.00000
    289      -0.7821      2.00000
    290      -0.7778      2.00000
    291      -0.7587      2.00000
    292      -0.6784      2.00000
    293      -0.6709      2.00000
    294      -0.6183      2.00000
    295      -0.6118      2.00000
    296      -0.5982      2.00000
    297      -0.5802      2.00000
    298      -0.5669      2.00000
    299      -0.5644      2.00000
    300      -0.5562      2.00000
    301      -0.5484      2.00000
    302      -0.5399      2.00000
    303      -0.5302      2.00000
    304      -0.4946      2.00000
    305      -0.4926      2.00000
    306      -0.4798      2.00000
    307      -0.4703      2.00000
    308      -0.4646      2.00000
    309      -0.4556      2.00000
    310      -0.4506      2.00000
    311      -0.4357      2.00000
    312      -0.4240      2.00000
    313      -0.4073      2.00000
    314      -0.3979      2.00000
    315      -0.3927      2.00000
    316      -0.3514      2.00000
    317      -0.3459      2.00000
    318      -0.3316      2.00000
    319      -0.3212      2.00000
    320      -0.3132      2.00000
    321      -0.3089      2.00000
    322      -0.2943      2.00000
    323      -0.2719      2.00000
    324      -0.2513      2.00000
    325      -0.2502      2.00000
    326      -0.2454      2.00000
    327      -0.2167      2.00000
    328      -0.1915      2.00000
    329      -0.1899      2.00000
    330      -0.1512      2.00000
    331      -0.1034      2.00000
    332      -0.0885      2.00000
    333      -0.0500      2.00000
    334      -0.0482      2.00000
    335      -0.0424      2.00000
    336      -0.0297      2.00000
    337       0.0368      2.00000
    338       0.0419      2.00000
    339       0.0754      2.00000
    340       0.0911      2.00000
    341       0.1014      2.00000
    342       0.1125      2.00000
    343       0.1480      2.00000
    344       0.1551      2.00000
    345       0.1651      2.00000
    346       0.1738      2.00000
    347       0.1776      2.00000
    348       0.1841      2.00000
    349       0.2125      2.00000
    350       0.2162      2.00000
    351       0.2264      2.00000
    352       0.2351      2.00000
    353       0.2734      2.00000
    354       0.3120      2.00000
    355       0.3158      2.00000
    356       0.3361      2.00000
    357       0.3400      2.00000
    358       0.4189      2.00000
    359       0.4302      2.00000
    360       0.4641      2.00000
    361       0.4837      2.00000
    362       0.4948      2.00000
    363       0.5018      2.00000
    364       0.5095      2.00000
    365       0.5177      2.00000
    366       0.5642      2.00000
    367       0.8749      2.00000
    368       0.9033      2.00000
    369       0.9116      2.00000
    370       0.9204      2.00000
    371       0.9268      2.00000
    372       0.9578      2.00000
    373       0.9996      2.00000
    374       1.0369      2.00000
    375       1.0511      2.00000
    376       1.0891      2.00000
    377       1.1006      2.00000
    378       1.1094      2.00000
    379       1.1261      2.00000
    380       1.1410      2.00000
    381       1.1469      2.00000
    382       1.1637      2.00000
    383       1.1833      2.00000
    384       1.1955      2.00000
    385       1.2008      2.00000
    386       1.2138      2.00000
    387       1.2233      2.00000
    388       1.2335      2.00000
    389       1.2511      2.00000
    390       1.2557      2.00000
    391       1.2637      2.00000
    392       1.2723      2.00000
    393       1.2888      2.00000
    394       1.2927      2.00000
    395       1.3042      2.00000
    396       1.3202      2.00000
    397       1.3361      2.00000
    398       1.3417      2.00000
    399       1.3561      2.00000
    400       1.3636      2.00000
    401       1.3737      2.00000
    402       1.3877      2.00000
    403       1.4056      2.00000
    404       1.4104      2.00000
    405       1.4397      2.00000
    406       1.4461      2.00000
    407       1.4605      2.00000
    408       1.4687      2.00000
    409       1.4831      2.00000
    410       1.4996      2.00000
    411       1.5063      2.00000
    412       1.5166      2.00000
    413       1.5443      2.00000
    414       1.5488      2.00000
    415       1.5621      2.00000
    416       1.5771      2.00000
    417       1.5804      2.00000
    418       1.5844      2.00000
    419       1.5931      2.00000
    420       1.6045      2.00000
    421       1.6121      2.00000
    422       1.6300      2.00000
    423       1.6388      2.00000
    424       1.6670      2.00000
    425       1.6738      2.00000
    426       1.7399      2.00000
    427       1.7686      2.00000
    428       1.7753      2.00000
    429       1.7893      2.00000
    430       1.7986      2.00000
    431       1.8067      2.00000
    432       1.8202      2.00000
    433       7.6641      0.00000
    434       8.0817      0.00000
    435       8.1050      0.00000
    436       8.1614      0.00000
    437       8.2625      0.00000
    438       8.4057      0.00000
    439       8.4346      0.00000
    440       8.4528      0.00000
    441       8.4649      0.00000
    442       8.4830      0.00000
    443       8.5139      0.00000
    444       8.5626      0.00000
    445       8.5677      0.00000
    446       8.6173      0.00000
    447       8.6362      0.00000
    448       8.6519      0.00000
    449       8.6958      0.00000
    450       8.7458      0.00000
    451       8.7764      0.00000
    452       8.7832      0.00000
    453       8.8126      0.00000
    454       8.8341      0.00000
    455       8.8596      0.00000
    456       8.8694      0.00000
    457       8.8826      0.00000
    458       8.9124      0.00000
    459       8.9307      0.00000
    460       8.9373      0.00000
    461       8.9713      0.00000
    462       8.9817      0.00000
    463       8.9876      0.00000
    464       9.0107      0.00000
    465       9.0210      0.00000
    466       9.0550      0.00000
    467       9.0827      0.00000
    468       9.0938      0.00000
    469       9.1237      0.00000
    470       9.1319      0.00000
    471       9.1431      0.00000
    472       9.1626      0.00000
    473       9.1710      0.00000
    474       9.1792      0.00000
    475       9.2066      0.00000
    476       9.2346      0.00000
    477       9.2388      0.00000
    478       9.2516      0.00000
    479       9.2615      0.00000
    480       9.2749      0.00000
    481       9.2988      0.00000
    482       9.3073      0.00000
    483       9.3183      0.00000
    484       9.3342      0.00000
    485       9.3416      0.00000
    486       9.3574      0.00000
    487       9.3595      0.00000
    488       9.3818      0.00000
    489       9.3884      0.00000
    490       9.3961      0.00000
    491       9.4032      0.00000
    492       9.4089      0.00000
    493       9.4280      0.00000
    494       9.4293      0.00000
    495       9.4415      0.00000
    496       9.4517      0.00000
    497       9.4574      0.00000
    498       9.4682      0.00000
    499       9.4815      0.00000
    500       9.4873      0.00000
    501       9.5036      0.00000
    502       9.5160      0.00000
    503       9.5291      0.00000
    504       9.5405      0.00000
    505       9.5564      0.00000
    506       9.5704      0.00000
    507       9.5981      0.00000
    508       9.6164      0.00000
    509       9.6385      0.00000
    510       9.6607      0.00000
    511       9.6754      0.00000
    512       9.6786      0.00000
    513       9.7094      0.00000
    514       9.7229      0.00000
    515       9.7445      0.00000
    516       9.7540      0.00000
    517       9.7671      0.00000
    518       9.7994      0.00000
    519       9.8086      0.00000
    520       9.8298      0.00000
    521       9.8358      0.00000
    522       9.9177      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0883      2.00000
      2     -36.0643      2.00000
      3     -36.0269      2.00000
      4     -35.9928      2.00000
      5     -35.9887      2.00000
      6     -35.9799      2.00000
      7     -35.9700      2.00000
      8     -35.9681      2.00000
      9     -35.9649      2.00000
     10     -35.9571      2.00000
     11     -35.9438      2.00000
     12     -35.8936      2.00000
     13     -35.8650      2.00000
     14     -35.8230      2.00000
     15     -35.7963      2.00000
     16     -35.7702      2.00000
     17     -35.7665      2.00000
     18     -35.7501      2.00000
     19     -35.7424      2.00000
     20     -35.7398      2.00000
     21     -35.7373      2.00000
     22     -35.7350      2.00000
     23     -35.7341      2.00000
     24     -35.7334      2.00000
     25     -35.7309      2.00000
     26     -35.7272      2.00000
     27     -35.7257      2.00000
     28     -35.7202      2.00000
     29     -35.7198      2.00000
     30     -35.7183      2.00000
     31     -18.3308      2.00000
     32     -18.3063      2.00000
     33     -18.3006      2.00000
     34     -18.2896      2.00000
     35     -18.2831      2.00000
     36     -18.2760      2.00000
     37     -18.2392      2.00000
     38     -18.2353      2.00000
     39     -18.2270      2.00000
     40     -18.2231      2.00000
     41     -18.2185      2.00000
     42     -18.2064      2.00000
     43     -18.1705      2.00000
     44     -18.1659      2.00000
     45     -18.1251      2.00000
     46     -18.1245      2.00000
     47     -18.1221      2.00000
     48     -18.0287      2.00000
     49     -17.4185      2.00000
     50     -17.4015      2.00000
     51     -17.3684      2.00000
     52     -17.3657      2.00000
     53     -17.3506      2.00000
     54     -17.3466      2.00000
     55     -17.2582      2.00000
     56     -17.2500      2.00000
     57     -17.2441      2.00000
     58     -17.2254      2.00000
     59     -17.2234      2.00000
     60     -17.2180      2.00000
     61     -17.2106      2.00000
     62     -17.1999      2.00000
     63     -17.1943      2.00000
     64     -17.1790      2.00000
     65     -17.1749      2.00000
     66     -17.1611      2.00000
     67     -17.1553      2.00000
     68     -17.1478      2.00000
     69     -17.1433      2.00000
     70     -17.1375      2.00000
     71     -17.1289      2.00000
     72     -17.1167      2.00000
     73     -17.1159      2.00000
     74     -17.1099      2.00000
     75     -17.1064      2.00000
     76     -17.0860      2.00000
     77     -17.0768      2.00000
     78     -17.0677      2.00000
     79     -17.0568      2.00000
     80     -17.0525      2.00000
     81     -17.0507      2.00000
     82     -17.0468      2.00000
     83     -17.0347      2.00000
     84     -17.0319      2.00000
     85     -17.0188      2.00000
     86     -17.0094      2.00000
     87     -17.0074      2.00000
     88     -16.9932      2.00000
     89     -16.9876      2.00000
     90     -16.9729      2.00000
     91     -16.9582      2.00000
     92     -16.9525      2.00000
     93     -16.9392      2.00000
     94     -16.9387      2.00000
     95     -16.9312      2.00000
     96     -16.9177      2.00000
     97     -16.9119      2.00000
     98     -16.9070      2.00000
     99     -16.9017      2.00000
    100     -16.8968      2.00000
    101     -16.8915      2.00000
    102     -16.8898      2.00000
    103     -16.8854      2.00000
    104     -16.8790      2.00000
    105     -16.8740      2.00000
    106     -16.8723      2.00000
    107     -16.8677      2.00000
    108     -16.8593      2.00000
    109     -16.8557      2.00000
    110     -16.8525      2.00000
    111     -16.8494      2.00000
    112     -16.8429      2.00000
    113     -16.8363      2.00000
    114     -16.8299      2.00000
    115     -16.8211      2.00000
    116     -16.8047      2.00000
    117     -16.8024      2.00000
    118     -16.7935      2.00000
    119     -16.7881      2.00000
    120     -16.7840      2.00000
    121     -16.7791      2.00000
    122     -16.7578      2.00000
    123     -16.7301      2.00000
    124     -16.7283      2.00000
    125     -16.7129      2.00000
    126     -16.7107      2.00000
    127     -16.6930      2.00000
    128     -16.6735      2.00000
    129     -16.6707      2.00000
    130     -16.6615      2.00000
    131     -16.6457      2.00000
    132     -16.6368      2.00000
    133     -16.6274      2.00000
    134     -16.6225      2.00000
    135     -16.6201      2.00000
    136     -16.6198      2.00000
    137     -16.6030      2.00000
    138     -16.6000      2.00000
    139     -15.5216      2.00000
    140     -15.4862      2.00000
    141     -15.4386      2.00000
    142     -15.4268      2.00000
    143     -15.4182      2.00000
    144     -15.4134      2.00000
    145     -15.3914      2.00000
    146     -15.3851      2.00000
    147     -15.3717      2.00000
    148     -15.3555      2.00000
    149     -15.3534      2.00000
    150     -15.3443      2.00000
    151     -15.3372      2.00000
    152     -15.3190      2.00000
    153     -15.3090      2.00000
    154     -15.3081      2.00000
    155     -15.3018      2.00000
    156     -15.2981      2.00000
    157     -15.2633      2.00000
    158     -15.2599      2.00000
    159     -15.2552      2.00000
    160     -15.2455      2.00000
    161     -15.2134      2.00000
    162     -15.2109      2.00000
    163     -15.2104      2.00000
    164     -15.2067      2.00000
    165     -15.2011      2.00000
    166     -15.1966      2.00000
    167     -15.1768      2.00000
    168     -15.1760      2.00000
    169     -15.1686      2.00000
    170     -15.1588      2.00000
    171     -15.1285      2.00000
    172     -15.1276      2.00000
    173     -15.1161      2.00000
    174     -15.1104      2.00000
    175     -15.1031      2.00000
    176     -15.0960      2.00000
    177     -15.0918      2.00000
    178     -15.0839      2.00000
    179     -15.0726      2.00000
    180     -15.0705      2.00000
    181     -15.0657      2.00000
    182     -15.0608      2.00000
    183     -15.0526      2.00000
    184     -15.0477      2.00000
    185     -15.0431      2.00000
    186     -15.0399      2.00000
    187     -15.0368      2.00000
    188     -15.0033      2.00000
    189     -14.9985      2.00000
    190     -14.9740      2.00000
    191     -14.9521      2.00000
    192     -14.9439      2.00000
    193     -14.9053      2.00000
    194     -14.7895      2.00000
    195     -14.7732      2.00000
    196     -14.6613      2.00000
    197     -14.6332      2.00000
    198     -14.5943      2.00000
    199      -5.1944      2.00000
    200      -5.1264      2.00000
    201      -5.0850      2.00000
    202      -5.0787      2.00000
    203      -5.0099      2.00000
    204      -5.0023      2.00000
    205      -4.9962      2.00000
    206      -4.9307      2.00000
    207      -4.9265      2.00000
    208      -4.9211      2.00000
    209      -4.9105      2.00000
    210      -4.9050      2.00000
    211      -4.8569      2.00000
    212      -4.8467      2.00000
    213      -4.8220      2.00000
    214      -4.7881      2.00000
    215      -4.7853      2.00000
    216      -4.7366      2.00000
    217      -3.3386      2.00000
    218      -3.2884      2.00000
    219      -3.2466      2.00000
    220      -3.2210      2.00000
    221      -3.1981      2.00000
    222      -3.1943      2.00000
    223      -3.1679      2.00000
    224      -3.0057      2.00000
    225      -2.9831      2.00000
    226      -2.9745      2.00000
    227      -2.9677      2.00000
    228      -2.9577      2.00000
    229      -2.9547      2.00000
    230      -2.9337      2.00000
    231      -2.8997      2.00000
    232      -2.8925      2.00000
    233      -2.8766      2.00000
    234      -2.8697      2.00000
    235      -2.8635      2.00000
    236      -2.8556      2.00000
    237      -2.8477      2.00000
    238      -2.8261      2.00000
    239      -2.8169      2.00000
    240      -2.8012      2.00000
    241      -2.7944      2.00000
    242      -2.7830      2.00000
    243      -2.7344      2.00000
    244      -2.6874      2.00000
    245      -2.6593      2.00000
    246      -2.6468      2.00000
    247      -2.6409      2.00000
    248      -2.6179      2.00000
    249      -2.6117      2.00000
    250      -2.6054      2.00000
    251      -2.5887      2.00000
    252      -2.5752      2.00000
    253      -2.5610      2.00000
    254      -2.5395      2.00000
    255      -2.4958      2.00000
    256      -2.4819      2.00000
    257      -2.4714      2.00000
    258      -2.4519      2.00000
    259      -2.4455      2.00000
    260      -2.4299      2.00000
    261      -2.4240      2.00000
    262      -2.4175      2.00000
    263      -2.3957      2.00000
    264      -2.3855      2.00000
    265      -2.3692      2.00000
    266      -2.3508      2.00000
    267      -2.3448      2.00000
    268      -2.3315      2.00000
    269      -2.3264      2.00000
    270      -2.3226      2.00000
    271      -2.2833      2.00000
    272      -2.2726      2.00000
    273      -2.2130      2.00000
    274      -2.0330      2.00000
    275      -1.9006      2.00000
    276      -1.7197      2.00000
    277      -1.0616      2.00000
    278      -1.0036      2.00000
    279      -0.9919      2.00000
    280      -0.9830      2.00000
    281      -0.9776      2.00000
    282      -0.9706      2.00000
    283      -0.9536      2.00000
    284      -0.8434      2.00000
    285      -0.8349      2.00000
    286      -0.8236      2.00000
    287      -0.7971      2.00000
    288      -0.7919      2.00000
    289      -0.7774      2.00000
    290      -0.7734      2.00000
    291      -0.7474      2.00000
    292      -0.6907      2.00000
    293      -0.6679      2.00000
    294      -0.6219      2.00000
    295      -0.6132      2.00000
    296      -0.5962      2.00000
    297      -0.5748      2.00000
    298      -0.5702      2.00000
    299      -0.5610      2.00000
    300      -0.5538      2.00000
    301      -0.5495      2.00000
    302      -0.5334      2.00000
    303      -0.5306      2.00000
    304      -0.4947      2.00000
    305      -0.4870      2.00000
    306      -0.4774      2.00000
    307      -0.4739      2.00000
    308      -0.4727      2.00000
    309      -0.4531      2.00000
    310      -0.4448      2.00000
    311      -0.4384      2.00000
    312      -0.4294      2.00000
    313      -0.4072      2.00000
    314      -0.4006      2.00000
    315      -0.3942      2.00000
    316      -0.3511      2.00000
    317      -0.3425      2.00000
    318      -0.3306      2.00000
    319      -0.3219      2.00000
    320      -0.3164      2.00000
    321      -0.3052      2.00000
    322      -0.3001      2.00000
    323      -0.2839      2.00000
    324      -0.2520      2.00000
    325      -0.2473      2.00000
    326      -0.2433      2.00000
    327      -0.2121      2.00000
    328      -0.1981      2.00000
    329      -0.1950      2.00000
    330      -0.1548      2.00000
    331      -0.1021      2.00000
    332      -0.0917      2.00000
    333      -0.0505      2.00000
    334      -0.0462      2.00000
    335      -0.0412      2.00000
    336      -0.0325      2.00000
    337       0.0262      2.00000
    338       0.0524      2.00000
    339       0.0598      2.00000
    340       0.0986      2.00000
    341       0.1107      2.00000
    342       0.1152      2.00000
    343       0.1489      2.00000
    344       0.1533      2.00000
    345       0.1639      2.00000
    346       0.1675      2.00000
    347       0.1753      2.00000
    348       0.1900      2.00000
    349       0.2118      2.00000
    350       0.2152      2.00000
    351       0.2214      2.00000
    352       0.2310      2.00000
    353       0.2696      2.00000
    354       0.3099      2.00000
    355       0.3194      2.00000
    356       0.3356      2.00000
    357       0.3375      2.00000
    358       0.4218      2.00000
    359       0.4310      2.00000
    360       0.4551      2.00000
    361       0.4855      2.00000
    362       0.4878      2.00000
    363       0.5042      2.00000
    364       0.5091      2.00000
    365       0.5196      2.00000
    366       0.5652      2.00000
    367       0.8353      2.00000
    368       0.8830      2.00000
    369       0.9133      2.00000
    370       0.9355      2.00000
    371       0.9439      2.00000
    372       0.9638      2.00000
    373       0.9986      2.00000
    374       1.0448      2.00000
    375       1.0518      2.00000
    376       1.0896      2.00000
    377       1.0949      2.00000
    378       1.1018      2.00000
    379       1.1361      2.00000
    380       1.1414      2.00000
    381       1.1609      2.00000
    382       1.1789      2.00000
    383       1.1849      2.00000
    384       1.1926      2.00000
    385       1.1951      2.00000
    386       1.2080      2.00000
    387       1.2237      2.00000
    388       1.2359      2.00000
    389       1.2431      2.00000
    390       1.2575      2.00000
    391       1.2623      2.00000
    392       1.2724      2.00000
    393       1.2866      2.00000
    394       1.2931      2.00000
    395       1.3010      2.00000
    396       1.3222      2.00000
    397       1.3428      2.00000
    398       1.3490      2.00000
    399       1.3525      2.00000
    400       1.3633      2.00000
    401       1.3805      2.00000
    402       1.3899      2.00000
    403       1.4102      2.00000
    404       1.4151      2.00000
    405       1.4389      2.00000
    406       1.4486      2.00000
    407       1.4674      2.00000
    408       1.4779      2.00000
    409       1.4862      2.00000
    410       1.4921      2.00000
    411       1.5065      2.00000
    412       1.5263      2.00000
    413       1.5382      2.00000
    414       1.5451      2.00000
    415       1.5518      2.00000
    416       1.5654      2.00000
    417       1.5772      2.00000
    418       1.5895      2.00000
    419       1.5927      2.00000
    420       1.6081      2.00000
    421       1.6127      2.00000
    422       1.6275      2.00000
    423       1.6349      2.00000
    424       1.6630      2.00000
    425       1.6714      2.00000
    426       1.7391      2.00000
    427       1.7680      2.00000
    428       1.7750      2.00000
    429       1.7914      2.00000
    430       1.7986      2.00000
    431       1.8019      2.00000
    432       1.8216      2.00000
    433       7.6724      0.00000
    434       8.0924      0.00000
    435       8.1184      0.00000
    436       8.1617      0.00000
    437       8.2595      0.00000
    438       8.4121      0.00000
    439       8.4369      0.00000
    440       8.4630      0.00000
    441       8.4712      0.00000
    442       8.4835      0.00000
    443       8.5048      0.00000
    444       8.5536      0.00000
    445       8.5637      0.00000
    446       8.6075      0.00000
    447       8.6268      0.00000
    448       8.6608      0.00000
    449       8.6689      0.00000
    450       8.7518      0.00000
    451       8.7639      0.00000
    452       8.7976      0.00000
    453       8.8308      0.00000
    454       8.8567      0.00000
    455       8.8728      0.00000
    456       8.8789      0.00000
    457       8.8877      0.00000
    458       8.8999      0.00000
    459       8.9190      0.00000
    460       8.9341      0.00000
    461       8.9476      0.00000
    462       8.9748      0.00000
    463       8.9897      0.00000
    464       8.9925      0.00000
    465       9.0171      0.00000
    466       9.0627      0.00000
    467       9.0757      0.00000
    468       9.0920      0.00000
    469       9.1245      0.00000
    470       9.1313      0.00000
    471       9.1421      0.00000
    472       9.1570      0.00000
    473       9.1734      0.00000
    474       9.1837      0.00000
    475       9.2073      0.00000
    476       9.2160      0.00000
    477       9.2408      0.00000
    478       9.2474      0.00000
    479       9.2667      0.00000
    480       9.2818      0.00000
    481       9.2895      0.00000
    482       9.3121      0.00000
    483       9.3288      0.00000
    484       9.3446      0.00000
    485       9.3543      0.00000
    486       9.3587      0.00000
    487       9.3625      0.00000
    488       9.3800      0.00000
    489       9.3828      0.00000
    490       9.3948      0.00000
    491       9.4111      0.00000
    492       9.4164      0.00000
    493       9.4261      0.00000
    494       9.4361      0.00000
    495       9.4462      0.00000
    496       9.4582      0.00000
    497       9.4620      0.00000
    498       9.4685      0.00000
    499       9.4722      0.00000
    500       9.4844      0.00000
    501       9.4985      0.00000
    502       9.5075      0.00000
    503       9.5117      0.00000
    504       9.5434      0.00000
    505       9.5660      0.00000
    506       9.5756      0.00000
    507       9.5880      0.00000
    508       9.6026      0.00000
    509       9.6410      0.00000
    510       9.6493      0.00000
    511       9.6669      0.00000
    512       9.6926      0.00000
    513       9.7155      0.00000
    514       9.7160      0.00000
    515       9.7427      0.00000
    516       9.7483      0.00000
    517       9.7601      0.00000
    518       9.7882      0.00000
    519       9.8211      0.00000
    520       9.8353      0.00000
    521       9.8447      0.00000
    522       9.8632      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
 12.375 -15.072   0.026  -0.067  -0.038  -0.032   0.085   0.048
-15.072  18.378  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.031   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.031  -8.647  -0.049  -0.041  10.415   0.065
 -0.038   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.335
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.415   0.065   0.055 -12.398  -0.087
  0.048  -0.062  -0.026   0.065  10.335   0.034  -0.087 -12.290
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.255   0.147  -0.042   0.112   0.064
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.035
 -0.097  -0.091   2.214  -0.047  -0.037   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.037   0.103   2.247  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.064   0.035  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.75094-16858.74350-15862.98059    21.85400   -28.89115    43.42231
  Hartree  5620.89074  5605.08240  6057.97980    10.87951   -17.50641     5.57243
  E(xc)   -4053.06860 -4053.23116 -4048.51834     0.06986    -0.02238     0.27446
  Local   -2053.59479 -2013.24008 -3379.73512   -31.71691    46.48793   -31.88660
  n-local -2179.94374 -2180.91772 -2195.73933    -0.13333    -0.26074    -0.66233
  augment  1163.80299  1164.40130  1164.31916    -0.00123     0.02514    -1.01578
  Kinetic 15122.47057 15133.65562 15059.72247    -0.39229     0.17215   -15.85393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.23266   -44.03202   -45.99084     0.55961     0.00453    -0.14945
  in kB     -46.18754   -43.05773   -44.97320     0.54722     0.00443    -0.14614
  external pressure =      -44.74 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
 -----------------------------------------------------------------------------------------------
   0.875E+02 0.362E+01 0.104E+03   -.103E+03 0.689E+01 -.132E+03   0.157E+02 -.105E+02 0.275E+02   -.350E-03 -.289E-04 -.144E-03
   0.811E+02 -.168E+01 0.952E+02   -.959E+02 0.128E+02 -.123E+03   0.148E+02 -.112E+02 0.281E+02   0.352E-03 0.112E-04 0.196E-03
   0.894E+02 0.460E+01 0.111E+03   -.106E+03 0.512E+01 -.139E+03   0.167E+02 -.973E+01 0.273E+02   0.207E-03 0.113E-03 0.764E-04
   -.861E+02 -.450E+01 -.113E+03   0.101E+03 -.623E+01 0.141E+03   -.153E+02 0.107E+02 -.276E+02   0.369E-03 0.625E-03 0.465E-04
   -.824E+02 0.206E+01 -.941E+02   0.974E+02 -.134E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   0.120E-03 0.236E-03 0.140E-03
   -.840E+02 0.469E+00 -.994E+02   0.993E+02 -.114E+02 0.127E+03   -.153E+02 0.109E+02 -.276E+02   0.632E-03 -.215E-03 0.430E-03
   -.461E+02 0.771E+02 0.106E+03   0.463E+02 -.969E+02 -.133E+03   -.160E+00 0.198E+02 0.271E+02   0.694E-03 -.542E-03 0.316E-03
   -.392E+02 0.739E+02 0.867E+02   0.368E+02 -.930E+02 -.114E+03   0.240E+01 0.191E+02 0.273E+02   0.246E-03 -.345E-03 -.113E-03
   -.486E+02 0.766E+02 0.111E+03   0.488E+02 -.962E+02 -.138E+03   -.106E+00 0.196E+02 0.271E+02   0.194E-03 -.245E-04 0.200E-03
   0.450E+02 -.780E+02 -.116E+03   -.462E+02 0.982E+02 0.143E+03   0.117E+01 -.202E+02 -.270E+02   -.572E-04 -.344E-03 0.153E-03
   0.389E+02 -.739E+02 -.932E+02   -.366E+02 0.928E+02 0.121E+03   -.227E+01 -.189E+02 -.277E+02   -.118E-03 0.276E-03 -.245E-03
   0.418E+02 -.754E+02 -.955E+02   -.401E+02 0.948E+02 0.123E+03   -.164E+01 -.194E+02 -.271E+02   -.290E-03 0.159E-03 -.169E-03
   -.395E+02 -.787E+02 0.107E+03   0.560E+02 0.885E+02 -.134E+03   -.166E+02 -.978E+01 0.273E+02   -.182E-03 0.122E-02 0.497E-03
   -.434E+02 -.689E+02 0.841E+02   0.609E+02 0.762E+02 -.111E+03   -.175E+02 -.729E+01 0.272E+02   0.584E-04 -.303E-04 -.239E-04
   -.404E+02 -.798E+02 0.111E+03   0.571E+02 0.896E+02 -.138E+03   -.167E+02 -.977E+01 0.272E+02   -.341E-03 0.237E-03 0.126E-03
   0.387E+02 0.795E+02 -.116E+03   -.550E+02 -.900E+02 0.143E+03   0.163E+02 0.105E+02 -.273E+02   -.144E-03 -.390E-03 -.384E-03
   0.430E+02 0.700E+02 -.937E+02   -.603E+02 -.774E+02 0.121E+03   0.173E+02 0.739E+01 -.278E+02   -.718E-04 -.208E-03 -.498E-03
   0.428E+02 0.736E+02 -.946E+02   -.602E+02 -.818E+02 0.122E+03   0.173E+02 0.815E+01 -.272E+02   0.264E-03 -.802E-03 -.166E-03
   -.848E+02 0.228E+01 0.948E+02   0.103E+03 -.118E+02 -.121E+03   -.181E+02 0.956E+01 0.261E+02   0.114E-03 0.157E-04 0.403E-03
   -.106E+03 -.804E+01 0.103E+03   0.125E+03 -.541E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.387E-03 0.385E-04 0.126E-03
   -.983E+02 -.545E+01 0.105E+03   0.117E+03 -.309E+01 -.131E+03   -.187E+02 0.853E+01 0.264E+02   -.914E-04 -.578E-04 0.288E-03
   0.869E+02 0.581E-02 -.104E+03   -.105E+03 0.960E+01 0.130E+03   0.180E+02 -.961E+01 -.264E+02   -.472E-05 0.142E-03 0.588E-03
   0.106E+03 0.873E+01 -.107E+03   -.125E+03 -.553E+00 0.133E+03   0.191E+02 -.818E+01 -.264E+02   -.352E-03 -.775E-04 0.146E-03
   0.911E+02 0.129E+01 -.957E+02   -.108E+03 0.891E+01 0.123E+03   0.172E+02 -.102E+02 -.270E+02   0.534E-04 0.210E-03 -.241E-03
   0.425E+02 -.731E+02 0.955E+02   -.419E+02 0.921E+02 -.123E+03   -.573E+00 -.190E+02 0.278E+02   0.712E-05 -.204E-03 0.253E-03
   0.595E+02 -.869E+02 0.104E+03   -.614E+02 0.107E+03 -.130E+03   0.188E+01 -.204E+02 0.265E+02   0.269E-03 -.143E-03 -.169E-03
   0.539E+02 -.806E+02 0.105E+03   -.551E+02 0.101E+03 -.132E+03   0.118E+01 -.200E+02 0.267E+02   0.168E-04 -.319E-03 -.424E-03
   -.456E+02 0.738E+02 -.102E+03   0.457E+02 -.932E+02 0.130E+03   -.610E-01 0.195E+02 -.275E+02   -.659E-03 0.647E-03 0.267E-03
   -.597E+02 0.867E+02 -.106E+03   0.613E+02 -.107E+03 0.133E+03   -.164E+01 0.203E+02 -.265E+02   -.231E-03 0.258E-03 -.134E-03
   -.470E+02 0.766E+02 -.967E+02   0.467E+02 -.963E+02 0.124E+03   0.369E+00 0.197E+02 -.273E+02   -.273E-03 0.196E-03 0.200E-03
   0.427E+02 0.779E+02 0.944E+02   -.602E+02 -.875E+02 -.122E+03   0.174E+02 0.961E+01 0.274E+02   -.189E-03 -.133E-03 -.670E-04
   0.459E+02 0.964E+02 0.104E+03   -.627E+02 -.108E+03 -.130E+03   0.168E+02 0.119E+02 0.264E+02   0.365E-04 0.140E-04 -.194E-03
   0.440E+02 0.883E+02 0.105E+03   -.609E+02 -.995E+02 -.131E+03   0.170E+02 0.113E+02 0.266E+02   -.168E-03 -.525E-04 -.513E-03
   -.422E+02 -.788E+02 -.101E+03   0.597E+02 0.888E+02 0.128E+03   -.174E+02 -.100E+02 -.271E+02   -.113E-03 -.897E-03 0.556E-03
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.119E+02 -.264E+02   0.216E-03 -.421E-03 0.444E-04
   -.436E+02 -.799E+02 -.965E+02   0.610E+02 0.895E+02 0.124E+03   -.174E+02 -.958E+01 -.271E+02   0.458E-04 -.357E-03 0.332E-04
   -.615E+02 -.284E+02 0.381E+01   0.869E+02 0.482E+02 -.449E+01   -.254E+02 -.198E+02 0.684E+00   -.287E-03 0.341E-03 0.589E-03
   -.657E+02 -.244E+02 -.505E+00   0.918E+02 0.434E+02 -.849E+00   -.261E+02 -.189E+02 0.135E+01   0.212E-03 0.797E-04 -.146E-03
   -.635E+02 -.252E+02 0.101E+02   0.891E+02 0.446E+02 -.106E+02   -.257E+02 -.194E+02 0.490E+00   0.509E-04 0.154E-03 -.940E-04
   0.585E+02 0.312E+02 -.120E+02   -.837E+02 -.514E+02 0.125E+02   0.252E+02 0.202E+02 -.446E+00   -.130E-03 -.250E-05 0.454E-03
   0.641E+02 0.219E+02 0.187E+01   -.899E+02 -.408E+02 -.944E+00   0.258E+02 0.189E+02 -.925E+00   0.113E-03 0.949E-04 -.525E-04
   0.641E+02 0.263E+02 -.348E+00   -.900E+02 -.457E+02 0.119E+01   0.259E+02 0.194E+02 -.845E+00   -.956E-04 -.174E-03 -.155E-03
   0.562E+02 -.448E+02 -.115E+01   -.860E+02 0.572E+02 0.109E+01   0.298E+02 -.124E+02 0.664E-01   -.181E-03 0.145E-03 0.330E-04
   0.515E+02 -.428E+02 -.895E+01   -.807E+02 0.558E+02 0.826E+01   0.293E+02 -.130E+02 0.694E+00   -.316E-04 0.524E-04 0.333E-03
   0.542E+02 -.429E+02 0.812E+01   -.839E+02 0.555E+02 -.835E+01   0.297E+02 -.126E+02 0.235E+00   -.136E-03 0.372E-04 -.118E-03
   -.560E+02 0.462E+02 -.896E+01   0.860E+02 -.583E+02 0.900E+01   -.300E+02 0.121E+02 -.434E-01   -.815E-04 -.286E-04 0.835E-04
   -.512E+02 0.459E+02 0.453E+01   0.805E+02 -.587E+02 -.388E+01   -.293E+02 0.129E+02 -.653E+00   -.147E-03 -.203E-03 -.408E-03
   -.532E+02 0.415E+02 0.464E+01   0.828E+02 -.541E+02 -.425E+01   -.297E+02 0.127E+02 -.391E+00   0.611E-04 -.278E-03 -.404E-03
   0.538E+01 0.665E+02 0.586E+00   -.152E+01 -.986E+02 -.105E+01   -.386E+01 0.321E+02 0.464E+00   -.495E-04 0.941E-04 0.193E-03
   0.159E+02 0.677E+02 -.785E+01   -.123E+02 -.994E+02 0.741E+01   -.355E+01 0.316E+02 0.439E+00   -.241E-04 -.807E-04 -.737E-05
   0.839E+01 0.670E+02 0.837E+01   -.441E+01 -.990E+02 -.871E+01   -.397E+01 0.320E+02 0.346E+00   0.129E-03 0.238E-03 -.508E-04
   -.385E+01 -.657E+02 -.964E+01   0.231E+00 0.978E+02 0.102E+02   0.361E+01 -.321E+02 -.566E+00   -.201E-03 -.369E-03 0.571E-04
   -.124E+02 -.659E+02 0.404E+01   0.894E+01 0.978E+02 -.324E+01   0.350E+01 -.318E+02 -.803E+00   0.802E-05 0.114E-03 -.319E-04
   -.111E+02 -.680E+02 0.364E+01   0.700E+01 0.999E+02 -.323E+01   0.407E+01 -.319E+02 -.416E+00   0.422E-03 -.173E-03 -.177E-03
   -.868E+02 0.138E+02 -.871E+01   0.115E+03 0.801E+00 0.102E+02   -.284E+02 -.146E+02 -.147E+01   -.823E-04 -.130E-03 -.192E-03
   -.861E+02 0.114E+02 -.203E+02   0.115E+03 0.320E+01 0.229E+02   -.285E+02 -.147E+02 -.265E+01   -.345E-04 -.775E-04 0.455E-03
   -.848E+02 0.117E+02 0.421E+01   0.113E+03 0.319E+01 -.392E+01   -.283E+02 -.149E+02 -.293E+00   -.166E-03 0.415E-03 -.317E-03
   0.898E+02 -.154E+02 0.275E+01   -.119E+03 0.115E+01 -.488E+01   0.287E+02 0.143E+02 0.214E+01   -.327E-03 -.101E-03 0.562E-03
   0.885E+02 -.125E+02 0.150E+02   -.117E+03 -.212E+01 -.172E+02   0.287E+02 0.146E+02 0.225E+01   0.151E-04 0.183E-03 -.114E-03
   0.844E+02 -.108E+02 0.135E+02   -.113E+03 -.420E+01 -.155E+02   0.283E+02 0.150E+02 0.199E+01   0.293E-03 -.157E-03 0.508E-03
   0.342E+02 -.749E+02 0.429E+01   -.614E+02 0.915E+02 -.461E+01   0.272E+02 -.166E+02 0.298E+00   -.386E-04 -.290E-03 -.120E-02
   0.323E+02 -.837E+02 -.135E+02   -.594E+02 0.101E+03 0.152E+02   0.271E+02 -.177E+02 -.180E+01   -.104E-03 0.604E-04 -.192E-03
   0.326E+02 -.789E+02 0.721E+01   -.596E+02 0.959E+02 -.733E+01   0.270E+02 -.170E+02 0.116E+00   0.182E-04 -.174E-03 -.145E-03
   -.352E+02 0.718E+02 -.172E+02   0.625E+02 -.879E+02 0.184E+02   -.273E+02 0.161E+02 -.119E+01   0.486E-04 -.400E-03 0.256E-03
   -.341E+02 0.826E+02 0.125E+02   0.611E+02 -.100E+03 -.145E+02   -.270E+02 0.176E+02 0.199E+01   0.221E-03 -.113E-03 0.160E-03
   -.321E+02 0.812E+02 0.724E+01   0.593E+02 -.984E+02 -.827E+01   -.272E+02 0.173E+02 0.105E+01   -.673E-03 -.186E-03 -.841E-05
   0.479E+02 0.671E+02 -.239E+01   -.487E+02 -.990E+02 0.258E+01   0.779E+00 0.319E+02 -.199E+00   -.109E-03 -.911E-04 -.367E-03
   0.559E+02 0.736E+02 -.152E+02   -.576E+02 -.106E+03 0.172E+02   0.174E+01 0.324E+02 -.204E+01   0.177E-03 -.128E-04 -.303E-03
   0.524E+02 0.678E+02 0.582E+01   -.536E+02 -.998E+02 -.571E+01   0.123E+01 0.319E+02 -.120E+00   -.129E-04 -.149E-03 -.377E-03
   -.435E+02 -.664E+02 -.574E+01   0.439E+02 0.981E+02 0.590E+01   -.420E+00 -.317E+02 -.150E+00   0.241E-04 -.174E-03 0.484E-03
   -.542E+02 -.709E+02 0.130E+02   0.558E+02 0.103E+03 -.152E+02   -.167E+01 -.322E+02 0.215E+01   -.120E-03 -.114E-03 0.819E-04
   -.541E+02 -.706E+02 0.103E+02   0.554E+02 0.103E+03 -.117E+02   -.134E+01 -.322E+02 0.141E+01   0.320E-03 0.254E-03 0.772E-06
   0.137E+02 0.123E+01 0.436E+02   -.234E+02 -.179E+01 -.754E+02   0.970E+01 0.563E+00 0.318E+02   0.170E-02 -.357E-03 0.705E-03
   -.275E+01 -.667E+00 -.507E+02   0.416E+01 0.764E+00 0.826E+02   -.141E+01 -.953E-01 -.319E+02   -.242E-03 0.122E-03 -.268E-03
   -.164E+00 -.105E+00 0.319E+02   0.100E+00 0.178E+00 -.648E+02   0.617E-01 -.741E-01 0.329E+02   -.113E-03 -.956E-04 0.791E-03
   -.302E+02 -.394E+01 -.433E+02   0.482E+02 0.525E+01 0.711E+02   -.180E+02 -.131E+01 -.278E+02   0.309E-03 0.252E-03 0.122E-02
   0.324E+00 0.139E-01 0.466E+02   -.437E+00 0.727E-02 -.790E+02   0.112E+00 -.221E-01 0.323E+02   -.221E-04 -.126E-04 -.145E-02
   0.144E+01 -.108E+00 0.367E+02   -.243E+01 0.609E-02 -.689E+02   0.992E+00 0.107E+00 0.322E+02   -.152E-03 0.306E-03 -.155E-02
   0.101E+03 0.491E+02 0.599E+01   -.988E+02 -.494E+02 -.607E+01   -.202E+01 0.326E+00 0.764E-01   0.202E-03 -.465E-03 0.517E-03
   0.108E+03 0.496E+02 -.239E+02   -.106E+03 -.507E+02 0.239E+02   -.188E+01 0.108E+01 0.342E-01   0.452E-04 -.328E-04 0.320E-03
   0.106E+03 0.491E+02 0.159E+02   -.104E+03 -.498E+02 -.157E+02   -.199E+01 0.620E+00 -.167E+00   0.236E-03 -.110E-03 0.224E-05
   -.956E+02 -.520E+02 -.200E+02   0.936E+02 0.520E+02 0.201E+02   0.200E+01 0.165E-01 -.109E+00   0.423E-03 0.414E-04 0.598E-03
   -.109E+03 -.528E+02 0.213E+02   0.107E+03 0.538E+02 -.211E+02   0.186E+01 -.990E+00 -.156E+00   0.185E-03 0.147E-03 -.253E-03
   -.106E+03 -.488E+02 0.101E+02   0.104E+03 0.496E+02 -.101E+02   0.192E+01 -.787E+00 0.562E-02   -.953E-04 0.578E-03 -.273E-03
   -.864E+02 0.693E+02 0.629E+01   0.860E+02 -.672E+02 -.628E+01   0.415E+00 -.206E+01 -.849E-02   -.225E-03 -.182E-03 -.499E-03
   -.100E+03 0.686E+02 -.278E+02   0.100E+03 -.665E+02 0.277E+02   0.495E-02 -.209E+01 0.822E-01   0.427E-04 0.963E-04 -.152E-03
   -.937E+02 0.686E+02 0.160E+02   0.933E+02 -.665E+02 -.158E+02   0.419E+00 -.206E+01 -.187E+00   -.119E-03 0.140E-03 -.183E-03
   0.868E+02 -.703E+02 -.225E+02   -.861E+02 0.682E+02 0.221E+02   -.647E+00 0.213E+01 0.358E+00   -.284E-03 0.296E-03 0.110E-03
   0.977E+02 -.702E+02 0.228E+02   -.977E+02 0.680E+02 -.226E+02   -.220E-01 0.216E+01 -.179E+00   -.282E-03 0.155E-03 -.360E-03
   0.978E+02 -.679E+02 0.123E+02   -.975E+02 0.659E+02 -.122E+02   -.329E+00 0.201E+01 -.415E-01   -.219E-03 0.278E-03 -.246E-03
   -.103E+02 -.112E+03 0.629E+01   0.891E+01 0.111E+03 -.652E+01   0.139E+01 0.153E+01 0.233E+00   0.924E-04 0.268E-03 0.143E-03
   -.139E+02 -.119E+03 -.259E+02   0.121E+02 0.118E+03 0.258E+02   0.187E+01 0.106E+01 0.107E+00   0.125E-04 -.151E-04 0.757E-04
   -.104E+02 -.117E+03 0.150E+02   0.885E+01 0.116E+03 -.149E+02   0.153E+01 0.143E+01 -.121E+00   0.106E-03 0.236E-05 0.236E-04
   0.732E+01 0.109E+03 -.195E+02   -.601E+01 -.107E+03 0.198E+02   -.131E+01 -.165E+01 -.305E+00   0.310E-03 -.466E-04 0.546E-03
   0.997E+01 0.121E+03 0.222E+02   -.814E+01 -.120E+03 -.220E+02   -.183E+01 -.112E+01 -.179E+00   0.337E-03 -.670E-06 -.111E-03
   0.114E+02 0.117E+03 0.118E+02   -.981E+01 -.116E+03 -.117E+02   -.162E+01 -.128E+01 -.844E-01   -.307E-03 -.535E-03 -.447E-03
   0.132E+02 0.582E+01 -.673E+02   -.128E+02 -.564E+01 0.675E+02   -.342E+00 -.183E+00 -.195E+00   -.245E-03 -.809E-04 0.285E-03
   -.103E+01 0.229E+00 -.335E+02   0.102E+01 -.215E+00 0.339E+02   0.141E-01 -.136E-01 -.447E+00   -.387E-04 -.149E-03 -.148E-03
   -.173E+01 -.144E+01 -.473E+02   0.170E+01 0.150E+01 0.476E+02   0.189E-01 -.553E-01 -.252E+00   0.838E-04 0.605E-03 0.592E-04
   0.373E+01 0.202E+01 0.290E+02   -.367E+01 -.218E+01 -.295E+02   -.637E-01 0.155E+00 0.447E+00   -.106E-03 0.227E-03 0.267E-03
   0.592E+00 0.789E-01 0.644E+02   -.588E+00 -.844E-01 -.646E+02   -.583E-02 0.277E-02 0.135E+00   -.554E-04 -.277E-03 0.809E-04
   -.667E+01 -.375E+01 0.545E+02   0.649E+01 0.364E+01 -.549E+02   0.184E+00 0.107E+00 0.316E+00   0.310E-03 -.115E-03 -.201E-03
   0.436E+01 0.716E+01 -.576E+02   -.428E+01 -.716E+01 0.577E+02   -.813E-01 -.431E-02 -.176E+00   -.740E-04 0.214E-04 0.418E-03
   0.527E+00 0.447E+01 -.498E+02   -.549E+00 -.443E+01 0.498E+02   0.264E-01 -.362E-01 -.323E-01   -.167E-03 0.232E-04 -.121E-03
   -.602E+00 0.115E+01 -.428E+02   0.593E+00 -.112E+01 0.429E+02   0.124E-01 -.368E-01 -.180E+00   0.118E-03 -.945E-04 -.349E-03
   -.626E+01 -.552E+01 0.420E+02   0.608E+01 0.559E+01 -.423E+02   0.166E+00 -.689E-01 0.255E+00   -.226E-03 -.138E-03 0.326E-03
   0.207E+01 -.107E+01 0.470E+02   -.204E+01 0.101E+01 -.470E+02   -.394E-01 0.618E-01 -.397E-01   -.100E-03 -.178E-03 -.124E-03
   -.192E+01 -.256E+01 0.597E+02   0.190E+01 0.255E+01 -.598E+02   0.205E-01 0.236E-02 0.135E+00   -.553E-04 0.998E-04 -.493E-03
   0.846E+01 0.405E+02 -.188E+01   -.938E+01 -.399E+02 0.185E+01   0.922E+00 -.597E+00 0.340E-01   -.175E-03 0.142E-03 0.191E-03
   0.987E+01 0.384E+02 -.811E+01   -.110E+02 -.376E+02 0.800E+01   0.117E+01 -.799E+00 0.115E+00   -.256E-05 0.360E-06 0.131E-03
   0.952E+01 0.409E+02 0.673E+01   -.106E+02 -.402E+02 -.655E+01   0.109E+01 -.693E+00 -.175E+00   0.455E-04 0.346E-03 -.131E-03
   -.696E+01 -.389E+02 -.426E+01   0.778E+01 0.384E+02 0.445E+01   -.818E+00 0.514E+00 -.190E+00   -.231E-04 0.116E-03 0.316E-03
   -.889E+01 -.397E+02 0.641E+01   0.994E+01 0.389E+02 -.627E+01   -.105E+01 0.791E+00 -.138E+00   0.112E-03 0.183E-03 -.224E-05
   -.101E+02 -.395E+02 0.516E+01   0.112E+02 0.388E+02 -.509E+01   -.102E+01 0.655E+00 -.668E-01   0.298E-03 -.103E-03 0.229E-03
   -.386E+02 -.110E+02 0.273E+01   0.386E+02 0.973E+01 -.260E+01   0.833E-02 0.128E+01 -.122E+00   -.152E-03 0.138E-04 0.444E-04
   -.405E+02 -.143E+02 -.844E+01   0.403E+02 0.130E+02 0.833E+01   0.211E+00 0.128E+01 0.105E+00   -.249E-04 0.209E-04 -.180E-03
   -.405E+02 -.114E+02 0.731E+01   0.404E+02 0.101E+02 -.714E+01   0.561E-01 0.131E+01 -.166E+00   -.959E-04 -.915E-05 -.286E-05
   0.359E+02 0.110E+02 -.108E+02   -.360E+02 -.963E+01 0.107E+02   0.114E+00 -.140E+01 0.150E+00   -.870E-04 -.261E-03 0.323E-03
   0.389E+02 0.117E+02 0.595E+01   -.387E+02 -.103E+02 -.579E+01   -.157E+00 -.135E+01 -.160E+00   0.562E-04 0.219E-04 -.877E-04
   0.407E+02 0.130E+02 0.464E+01   -.406E+02 -.119E+02 -.453E+01   -.112E+00 -.117E+01 -.113E+00   -.309E-03 -.159E-03 -.232E-03
   0.311E+02 -.296E+02 0.102E+01   -.299E+02 0.302E+02 -.872E+00   -.116E+01 -.583E+00 -.145E+00   -.705E-04 0.432E-04 0.215E-03
   0.309E+02 -.279E+02 -.986E+01   -.297E+02 0.283E+02 0.982E+01   -.120E+01 -.404E+00 0.375E-01   0.145E-03 -.168E-03 -.824E-05
   0.310E+02 -.292E+02 0.681E+01   -.299E+02 0.298E+02 -.668E+01   -.117E+01 -.605E+00 -.128E+00   -.223E-04 -.869E-04 -.107E-03
   -.295E+02 0.304E+02 -.860E+01   0.284E+02 -.311E+02 0.843E+01   0.117E+01 0.717E+00 0.164E+00   -.451E-04 -.186E-03 0.540E-04
   -.302E+02 0.280E+02 0.619E+01   0.289E+02 -.285E+02 -.603E+01   0.127E+01 0.534E+00 -.162E+00   -.553E-04 -.142E-03 -.271E-03
   -.305E+02 0.292E+02 0.586E+01   0.295E+02 -.296E+02 -.575E+01   0.103E+01 0.449E+00 -.108E+00   0.240E-03 -.286E-03 -.291E-03
   0.278E+02 0.722E+00 0.598E+02   -.321E+02 -.104E+01 -.664E+02   0.428E+01 0.326E+00 0.652E+01   0.770E-04 0.248E-04 0.884E-04
   -.205E+00 0.255E-01 -.694E+02   0.229E+00 -.291E-01 0.773E+02   -.263E-01 0.412E-02 -.789E+01   0.226E-05 0.424E-05 -.119E-03
   -.150E+01 -.163E+00 -.709E+02   0.173E+01 0.182E+00 0.787E+02   -.231E+00 -.203E-01 -.784E+01   -.337E-05 0.654E-06 -.121E-03
   -.163E+02 -.701E+00 -.682E+02   0.185E+02 0.840E+00 0.756E+02   -.229E+01 -.139E+00 -.743E+01   0.834E-04 -.107E-05 0.819E-04
   0.203E+01 -.687E-01 0.678E+02   -.236E+01 0.538E-01 -.756E+02   0.329E+00 0.135E-01 0.784E+01   0.922E-05 0.246E-05 -.536E-04
   -.239E+00 0.965E-01 -.758E+02   0.255E+00 -.114E+00 0.837E+02   -.133E-01 0.181E-01 -.786E+01   0.570E-05 -.391E-05 0.479E-04
 -----------------------------------------------------------------------------------------------
   0.616E+01 0.188E+00 -.516E+02   0.110E-12 -.168E-12 0.398E-12   -.616E+01 -.190E+00 0.516E+02   0.112E-02 -.212E-02 0.362E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93622      0.73263      0.42328        -0.004452     -0.001516      0.003566
      2.97218      0.74925      7.31242         0.004495      0.001386     -0.002095
      2.87362      0.69858     14.27614        -0.001176     -0.000187     -0.001525
      1.83535      7.52984      6.45024         0.004590      0.005675      0.004095
      1.80381      7.51533     13.35838         0.000563      0.002869      0.000839
      1.83642      7.53097     20.26768         0.004924     -0.000230     -0.000407
      7.53546      2.10541      0.46598         0.019814     -0.008775      0.007159
      7.41478      2.18672      7.34738         0.003678     -0.002805     -0.001677
      7.52423      2.12284     14.28234         0.005776     -0.003494      0.002963
     -2.79654      6.19363      6.38330         0.002035     -0.002347      0.002650
     -2.64124      6.08697     13.35604        -0.002819      0.004274     -0.001213
     -2.66199      6.10871     20.24597        -0.004421      0.004041     -0.003676
      3.94744      5.44803      0.46845        -0.002405      0.020541      0.008684
      3.94456      5.30622      7.35749        -0.001763      0.002400     -0.000767
      3.94730      5.44956     14.28395        -0.002022      0.006921      0.003173
      0.84489      2.79149      6.38984        -0.001481     -0.005261     -0.003923
      0.83498      2.94290     13.35503        -0.000182     -0.005115     -0.002314
      0.83811      2.92020     20.24281         0.001297     -0.009499     -0.003489
      2.00401      7.60531      3.95127        -0.001361     -0.002159     -0.000121
      1.99319      7.62748     10.86625         0.005463      0.000829      0.002237
      2.00053      7.62880     17.77090        -0.001055     -0.004812     -0.000229
      2.81676      0.68009      2.92384         0.003689      0.004893      0.002823
      2.75258      0.63048      9.80704        -0.003564     -0.003971     -0.002552
      2.86685      0.70287     16.77896         0.001954      0.001271     -0.000054
     -2.71731      6.11979      3.88189         0.001293     -0.006211      0.000723
     -2.81803      6.18027     10.86277         0.006295     -0.005064     -0.003857
     -2.77611      6.15021     17.74782         0.004414     -0.004460     -0.001946
      7.52381      2.14688      2.97290        -0.013742      0.009452      0.006180
      7.58446      2.10618      9.83854        -0.002149      0.003660      0.001640
      7.50277      2.13861     16.78612        -0.003718      0.004379      0.001364
      0.82666      2.85702      3.88789         0.001204      0.004390     -0.004368
      0.82656      2.73657     10.86196        -0.000093      0.003341     -0.004579
      0.83543      2.78287     17.74453        -0.002981      0.006281     -0.000546
      3.96114      5.43263      2.97412        -0.002530     -0.016388      0.007805
      3.95016      5.51445      9.84758         0.002370     -0.005770      0.002406
      3.96367      5.43164     16.78715        -0.001163     -0.007480      0.001591
     -0.84854      4.03175      1.68888        -0.005229      0.004962      0.005219
     -0.83160      4.02645      8.58381        -0.001119     -0.003461     -0.003513
     -0.84668      4.02758     15.52446         0.000384      0.001718      0.001548
      5.63688      4.24045      5.16656        -0.000941     -0.002241      0.002102
      5.61759      4.24681     12.10509         0.001668      0.001111      0.002239
      5.63189      4.23728     19.01094        -0.005251     -0.001376     -0.000324
      1.71485      5.51619      1.72657        -0.002649     -0.001361      0.002741
      1.71147      5.52237      8.61519         0.003060      0.000835      0.004309
      1.71603      5.52817     15.54104        -0.001977      0.000672      0.002724
      3.07835      2.77122      5.13737        -0.001603      0.000605     -0.003305
      3.06682      2.73595     12.09045        -0.001348     -0.001094     -0.004964
      3.07514      2.76348     18.98615         0.002227     -0.003730     -0.004797
     -0.86371      6.98838      1.68685        -0.003253      0.001827      0.002887
     -0.87365      6.98576      8.58502         0.000578      0.000770      0.000137
     -0.86045      6.99043     15.52853         0.003197      0.003418      0.002127
      5.67130      1.29019      5.18029        -0.007039     -0.002160     -0.004261
      5.64494      1.28634     12.10093         0.001903      0.001350     -0.001161
      5.63694      1.28030     19.00740         0.005700     -0.001197      0.001989
      5.03323      1.01852      1.76950         0.001555      0.000013     -0.005098
      5.01470      1.02227      8.73174         0.001061     -0.001531      0.009052
      5.02484      1.03062     15.54156         0.000556      0.003553     -0.003291
     -0.24059      7.26726      5.06955         0.003020     -0.002211      0.007372
     -0.25699      7.25606     11.96446         0.002015      0.001317     -0.001391
     -0.23329      7.23769     18.89306         0.001573     -0.003191      0.012943
      6.14972      3.81118      1.69270        -0.001924     -0.000713     -0.024197
      6.15838      3.86311      8.71139         0.001022      0.003208     -0.007085
      6.14890      3.82979     15.52336        -0.000642     -0.000635     -0.004048
     -1.36380      4.48055      5.20717        -0.001511     -0.004628      0.001454
     -1.37740      4.42473     11.97806         0.001039     -0.000914      0.006219
     -1.36231      4.42466     18.92852        -0.003891     -0.002358      0.005924
      3.17493      3.40677      1.71831        -0.001125     -0.000449     -0.016097
      3.13566      3.39003      8.73742        -0.001923     -0.001299     -0.006335
      3.16375      3.40978     15.53630        -0.000401     -0.000988     -0.005610
      1.60269      4.86443      5.16892         0.000056      0.000570      0.003963
      1.63445      4.86488     11.96892        -0.000555     -0.000475      0.003380
      1.63073      4.87952     18.90723        -0.000199     -0.001240      0.005677
      0.03928      0.00123      1.79504         0.018110     -0.003339      0.000589
      4.75418      8.27013      8.21818        -0.005724      0.001585     -0.002009
      0.00405      0.00041     15.71212        -0.002744     -0.001686      0.004496
      4.70573      8.26834      5.02492         0.003032      0.002840      0.013014
      0.00093     -0.00005     12.47980        -0.001791     -0.000918     -0.009160
     -4.75510      8.27217     19.28668        -0.002217      0.004889     -0.009542
      1.20972      2.11983      1.66405        -0.000153      0.000347     -0.002844
      1.16712      2.03613      8.61845        -0.002058     -0.001879     -0.001742
      1.20501      2.08199     15.51298         0.000728     -0.000501      0.002848
      3.58383      6.10730      5.21622         0.004488     -0.001639      0.002789
      3.59368      6.23250     12.07651        -0.000520     -0.002051     -0.000309
      3.59943      6.20826     18.98612        -0.006934      0.002390     -0.000011
      2.40156      8.26340      1.70029         0.002786     -0.000918      0.001364
      7.18041      0.01009      8.63315        -0.004231      0.002074     -0.000286
      2.37615      8.26817     15.52177         0.001365     -0.000642     -0.006999
      2.35546      0.00861      5.13814         0.009397      0.005659     -0.003398
     -2.41911      8.27210     12.06508        -0.000380     -0.001001     -0.007227
     -2.37207      8.26573     18.97167        -0.001844      0.004946      0.003887
      5.99354      6.15848      1.66958         0.001385      0.006677      0.001364
      5.94507      6.24261      8.62674        -0.000061      0.003471      0.000132
     -3.56773      6.19055     15.51574        -0.000021      0.000394      0.002999
     -1.21425      2.14197      5.20078         0.002306     -0.000124      0.003440
     -1.17647      2.04269     12.07270         0.002934      0.001963     -0.000657
     -1.18132      2.05716     18.97927        -0.005633     -0.001115     -0.001256
      0.03494      5.57350      6.88488        -0.000214     -0.005226      0.002045
      0.00626      5.51760     13.77668         0.000792     -0.000568      0.002998
      0.01909      5.52255     20.69116        -0.003561      0.009137      0.005185
      4.77287      2.74373      6.91845        -0.005204      0.002258     -0.000927
      4.77109      2.75278     13.80807        -0.002490     -0.002998     -0.002306
      4.76076      2.72761     20.71285         0.007639     -0.005276     -0.005709
      4.80470      2.76074      3.45663        -0.002421      0.002972     -0.005926
      4.78902      2.76836     10.40150         0.003665      0.005540     -0.003406
      4.78904      2.76354     17.27698         0.003487     -0.002574     -0.004675
     -0.02192      5.49991      3.40783        -0.007892      0.000509      0.003827
     -0.00886      5.51033     10.29672        -0.001631     -0.002945      0.001588
     -0.00724      5.50201     17.21446        -0.000204     -0.001422      0.003541
      3.67499      0.24688      1.70332         0.000854      0.001064     -0.000462
      3.66332      0.24666      8.60999         0.001027     -0.000937      0.000820
      3.67146      0.24833     15.53234         0.000689      0.000174     -0.001041
      1.12140      8.02977      5.16083         0.003199     -0.002707     -0.000128
      1.09818      8.02554     12.07176         0.002187      0.000678     -0.000314
      1.11393      8.02386     18.98295         0.001632     -0.004281      0.001632
      7.51075      3.04251      1.70459         0.000196      0.001939     -0.001081
      7.50061      3.07007      8.62304        -0.000622     -0.001495     -0.001827
      7.50349      3.04948     15.52952         0.002070      0.002512      0.000940
     -2.73039      5.23933      5.16014         0.000637     -0.001893      0.001573
     -2.72259      5.21348     12.07482         0.002467      0.001021      0.002277
     -2.71282      5.20742     18.98164        -0.002130     -0.001270      0.001383
      3.16585      4.96993      1.72397        -0.003227      0.000539     -0.000672
      3.15050      4.94801      8.64413         0.000448      0.000348      0.000769
      3.16337      4.97310     15.53869        -0.003572      0.000168      0.001499
      1.62185      3.30044      5.14481        -0.002365      0.001450     -0.004055
      1.62415      3.30564     12.06722        -0.001379     -0.000256     -0.000760
      1.62986      3.31892     18.96699        -0.000597     -0.000357      0.001278
      4.17251      8.22815      4.20516         0.014173      0.004242      0.003149
     -4.77180      8.27180     13.45850        -0.001551      0.000586     -0.010865
      0.05027      0.00233     20.26663         0.000918     -0.001321     -0.011398
      0.32590      0.01840      2.73108        -0.028671      0.000121      0.016686
      4.71282      8.26842      7.23839        -0.002465     -0.001429     -0.001320
     -4.77029      8.27054     16.69018         0.003081      0.000539      0.005115
 -----------------------------------------------------------------------------------
    total drift:                                0.003266     -0.004234     -0.008644


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63463003 eV

  energy  without entropy=     -934.63463003  energy(sigma->0) =     -934.63463003
 
 d Force = 0.2590521E-03[ 0.247E-03, 0.271E-03]  d Energy = 0.2621451E-03-0.309E-05
 d Force = 0.5568389E-01[ 0.556E-01, 0.558E-01]  d Ewald  = 0.5568564E-01-0.174E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.23266      0.55961     -0.14945
      0.55961    -44.03202      0.00453
     -0.14945      0.00453    -45.99084
  FORCES: max atom, RMS     0.033173    0.008100
  FORCE total and by dimension    0.093060    0.028671
  Stress total and by dimension   79.281591   47.232655
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.167E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.4413
 eigenvalue spectrum of G is  5.7846  5.7846  0.7272  1.4689


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


    WAVPRE:  cpu time    0.02: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61311.92 KBytes
  max/ min on nodes  :       5742.65       4784.21

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.20: real time    9.24


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.81
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.89: real time    1.89

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.5232226E-03  (-0.7977014E-01)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8606551 magnetization 

 Broyden mixing:
  rms(total) = 0.16623E-01    rms(broyden)= 0.16488E-01
  rms(prec ) = 0.16987E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.28379902
  -Hartree energ DENC   =    -17283.68392601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55165844
  PAW double counting   =    101737.95134694  -101734.22432692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59246292
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63410710 eV

  energy without entropy =     -934.63410710  energy(sigma->0) =     -934.63410710


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1817838E-02  (-0.2064942E-02)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8607332 magnetization 

 Broyden mixing:
  rms(total) = 0.77065E-02    rms(broyden)= 0.76763E-02
  rms(prec ) = 0.80828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9556
  0.9556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.28379902
  -Hartree energ DENC   =    -17283.65042327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54893799
  PAW double counting   =    101738.27560349  -101734.55019740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.62344912
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63592494 eV

  energy without entropy =     -934.63592494  energy(sigma->0) =     -934.63592494


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  5144
 total energy-change (2. order) : 0.1576365E-03  (-0.6309701E-04)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8605621 magnetization 

 Broyden mixing:
  rms(total) = 0.48373E-02    rms(broyden)= 0.48333E-02
  rms(prec ) = 0.50969E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6510
  1.0464  2.2557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.28379902
  -Hartree energ DENC   =    -17283.67566751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55039542
  PAW double counting   =    101738.19582873  -101734.47048039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59944692
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63576730 eV

  energy without entropy =     -934.63576730  energy(sigma->0) =     -934.63576730


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4395
 total energy-change (2. order) : 0.3383074E-04  (-0.3536496E-04)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603546 magnetization 

 Broyden mixing:
  rms(total) = 0.13427E-02    rms(broyden)= 0.13404E-02
  rms(prec ) = 0.14163E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3828
  2.2510  0.9487  0.9487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.28379902
  -Hartree energ DENC   =    -17283.69615861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55132775
  PAW double counting   =    101737.95429155  -101734.22776309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58103442
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63573347 eV

  energy without entropy =     -934.63573347  energy(sigma->0) =     -934.63573347


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
WARNING in EDDRMM: call to ZHEGV failed, returncode =   8  4 23
  RMM-DIIS:  cpu time    1.22: real time    1.22
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.77

 eigenvalue-minimisations  :  6598
 total energy-change (2. order) : 0.5743466E-05  (-0.2944306E-05)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603594 magnetization 

 Broyden mixing:
  rms(total) = 0.70636E-03    rms(broyden)= 0.70608E-03
  rms(prec ) = 0.73972E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4173
  2.2546  0.8948  1.2598  1.2598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.28379902
  -Hartree energ DENC   =    -17283.68910647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55079431
  PAW double counting   =    101737.92133350  -101734.19441190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58794054
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63572773 eV

  energy without entropy =     -934.63572773  energy(sigma->0) =     -934.63572773


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.03: real time    1.04
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  5720
 total energy-change (2. order) :-0.5606562E-06  (-0.1452458E-05)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603843 magnetization 

 Broyden mixing:
  rms(total) = 0.30256E-03    rms(broyden)= 0.30224E-03
  rms(prec ) = 0.31960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4611
  2.4781  1.0289  1.0289  1.3848  1.3848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.28379902
  -Hartree energ DENC   =    -17283.68548648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55049526
  PAW double counting   =    101737.87447396  -101734.14697638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59183801
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63572829 eV

  energy without entropy =     -934.63572829  energy(sigma->0) =     -934.63572829


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.20

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.3534806E-06  (-0.5121098E-06)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603843 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.28379902
  -Hartree energ DENC   =    -17283.68889457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55070010
  PAW double counting   =    101737.86755240  -101734.13982421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58886572
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63572864 eV

  energy without entropy =     -934.63572864  energy(sigma->0) =     -934.63572864


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




 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 -71.4981       2 -71.4744       3 -71.4845       4 -71.4999       5 -71.4761
       6 -71.4836       7 -71.5214       8 -71.5027       9 -71.4840      10 -71.5396
      11 -71.4675      12 -71.4916      13 -71.5067      14 -71.5296      15 -71.4805
      16 -71.5231      17 -71.4656      18 -71.5000      19 -71.5244      20 -71.4943
      21 -71.4858      22 -71.4937      23 -71.4893      24 -71.4535      25 -71.5116
      26 -71.4872      27 -71.4975      28 -71.4970      29 -71.5019      30 -71.4521
      31 -71.4965      32 -71.4820      33 -71.5031      34 -71.4822      35 -71.5107
      36 -71.4505      37 -71.7367      38 -71.7315      39 -71.7036      40 -71.7574
      41 -71.7268      42 -71.7034      43 -71.7239      44 -71.7517      45 -71.6991
      46 -71.7378      47 -71.7252      48 -71.7105      49 -71.7015      50 -71.7497
      51 -71.6975      52 -71.6980      53 -71.7279      54 -71.7105      55 -71.6965
      56 -71.7099      57 -71.6918      58 -71.6899      59 -71.6959      60 -71.6919
      61 -71.7327      62 -71.7020      63 -71.6926      64 -71.7780      65 -71.6933
      66 -71.6886      67 -71.7174      68 -71.7042      69 -71.6897      70 -71.7546
      71 -71.6889      72 -71.6893      73 -71.2630      74 -71.0303      75 -71.2194
      76 -71.3335      77 -71.0656      78 -71.1073      79 -44.6364      80 -44.6164
      81 -44.6017      82 -44.6953      83 -44.5960      84 -44.6093      85 -44.6794
      86 -44.6046      87 -44.6102      88 -44.7509      89 -44.6131      90 -44.5980
      91 -44.6092      92 -44.6303      93 -44.6021      94 -44.6381      95 -44.5957
      96 -44.6171      97 -44.8573      98 -44.9593      99 -44.9163     100 -44.9834
     101 -44.8282     102 -44.8461     103 -44.8458     104 -44.8430     105 -44.8703
     106 -44.8722     107 -44.8494     108 -44.7700     109 -86.5479     110 -86.5549
     111 -86.5283     112 -86.5564     113 -86.5451     114 -86.5402     115 -86.5668
     116 -86.5539     117 -86.5287     118 -86.5904     119 -86.5395     120 -86.5396
     121 -86.5542     122 -86.5677     123 -86.5274     124 -86.5722     125 -86.5381
     126 -86.5449     127 -36.2222     128 -35.7087     129 -35.7291     130 -36.0853
     131 -35.5947     132 -35.9728
 
 
 
 E-fermi :   2.0833     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0885      2.00000
      2     -36.0647      2.00000
      3     -36.0272      2.00000
      4     -35.9918      2.00000
      5     -35.9885      2.00000
      6     -35.9800      2.00000
      7     -35.9698      2.00000
      8     -35.9682      2.00000
      9     -35.9655      2.00000
     10     -35.9564      2.00000
     11     -35.9435      2.00000
     12     -35.8947      2.00000
     13     -35.8665      2.00000
     14     -35.8230      2.00000
     15     -35.8003      2.00000
     16     -35.7682      2.00000
     17     -35.7635      2.00000
     18     -35.7513      2.00000
     19     -35.7402      2.00000
     20     -35.7381      2.00000
     21     -35.7379      2.00000
     22     -35.7350      2.00000
     23     -35.7345      2.00000
     24     -35.7322      2.00000
     25     -35.7282      2.00000
     26     -35.7276      2.00000
     27     -35.7261      2.00000
     28     -35.7224      2.00000
     29     -35.7195      2.00000
     30     -35.7176      2.00000
     31     -18.3233      2.00000
     32     -18.2987      2.00000
     33     -18.2940      2.00000
     34     -18.2886      2.00000
     35     -18.2722      2.00000
     36     -18.2569      2.00000
     37     -18.2531      2.00000
     38     -18.2491      2.00000
     39     -18.2426      2.00000
     40     -18.2238      2.00000
     41     -18.2168      2.00000
     42     -18.1705      2.00000
     43     -18.1649      2.00000
     44     -18.1592      2.00000
     45     -18.1547      2.00000
     46     -18.1444      2.00000
     47     -18.0726      2.00000
     48     -18.0619      2.00000
     49     -17.5651      2.00000
     50     -17.4486      2.00000
     51     -17.4452      2.00000
     52     -17.3118      2.00000
     53     -17.2906      2.00000
     54     -17.2723      2.00000
     55     -17.2560      2.00000
     56     -17.2520      2.00000
     57     -17.2358      2.00000
     58     -17.2315      2.00000
     59     -17.2248      2.00000
     60     -17.2238      2.00000
     61     -17.2127      2.00000
     62     -17.1866      2.00000
     63     -17.1832      2.00000
     64     -17.1818      2.00000
     65     -17.1779      2.00000
     66     -17.1738      2.00000
     67     -17.1607      2.00000
     68     -17.1433      2.00000
     69     -17.1274      2.00000
     70     -17.1136      2.00000
     71     -17.1090      2.00000
     72     -17.1033      2.00000
     73     -17.0956      2.00000
     74     -17.0861      2.00000
     75     -17.0834      2.00000
     76     -17.0793      2.00000
     77     -17.0747      2.00000
     78     -17.0725      2.00000
     79     -17.0715      2.00000
     80     -17.0581      2.00000
     81     -17.0573      2.00000
     82     -17.0462      2.00000
     83     -17.0400      2.00000
     84     -17.0368      2.00000
     85     -17.0346      2.00000
     86     -17.0289      2.00000
     87     -17.0264      2.00000
     88     -17.0038      2.00000
     89     -16.9894      2.00000
     90     -16.9655      2.00000
     91     -16.9622      2.00000
     92     -16.9551      2.00000
     93     -16.9484      2.00000
     94     -16.9415      2.00000
     95     -16.9357      2.00000
     96     -16.9129      2.00000
     97     -16.9046      2.00000
     98     -16.8995      2.00000
     99     -16.8953      2.00000
    100     -16.8930      2.00000
    101     -16.8899      2.00000
    102     -16.8850      2.00000
    103     -16.8803      2.00000
    104     -16.8762      2.00000
    105     -16.8739      2.00000
    106     -16.8725      2.00000
    107     -16.8689      2.00000
    108     -16.8609      2.00000
    109     -16.8557      2.00000
    110     -16.8545      2.00000
    111     -16.8470      2.00000
    112     -16.8422      2.00000
    113     -16.8378      2.00000
    114     -16.8366      2.00000
    115     -16.8308      2.00000
    116     -16.8099      2.00000
    117     -16.8051      2.00000
    118     -16.7941      2.00000
    119     -16.7879      2.00000
    120     -16.7812      2.00000
    121     -16.7803      2.00000
    122     -16.7389      2.00000
    123     -16.7318      2.00000
    124     -16.7060      2.00000
    125     -16.6953      2.00000
    126     -16.6920      2.00000
    127     -16.6903      2.00000
    128     -16.6890      2.00000
    129     -16.6858      2.00000
    130     -16.6816      2.00000
    131     -16.6466      2.00000
    132     -16.6421      2.00000
    133     -16.6394      2.00000
    134     -16.6316      2.00000
    135     -16.6106      2.00000
    136     -16.6103      2.00000
    137     -16.5989      2.00000
    138     -16.5963      2.00000
    139     -15.5867      2.00000
    140     -15.4471      2.00000
    141     -15.4385      2.00000
    142     -15.4356      2.00000
    143     -15.4258      2.00000
    144     -15.3871      2.00000
    145     -15.3838      2.00000
    146     -15.3776      2.00000
    147     -15.3718      2.00000
    148     -15.3635      2.00000
    149     -15.3545      2.00000
    150     -15.3443      2.00000
    151     -15.3204      2.00000
    152     -15.3168      2.00000
    153     -15.3114      2.00000
    154     -15.3087      2.00000
    155     -15.2616      2.00000
    156     -15.2410      2.00000
    157     -15.2378      2.00000
    158     -15.2349      2.00000
    159     -15.2279      2.00000
    160     -15.2267      2.00000
    161     -15.2195      2.00000
    162     -15.2057      2.00000
    163     -15.2040      2.00000
    164     -15.1917      2.00000
    165     -15.1888      2.00000
    166     -15.1853      2.00000
    167     -15.1815      2.00000
    168     -15.1766      2.00000
    169     -15.1697      2.00000
    170     -15.1674      2.00000
    171     -15.1627      2.00000
    172     -15.1539      2.00000
    173     -15.1431      2.00000
    174     -15.1398      2.00000
    175     -15.1211      2.00000
    176     -15.0945      2.00000
    177     -15.0935      2.00000
    178     -15.0905      2.00000
    179     -15.0875      2.00000
    180     -15.0839      2.00000
    181     -15.0804      2.00000
    182     -15.0556      2.00000
    183     -15.0549      2.00000
    184     -15.0452      2.00000
    185     -15.0406      2.00000
    186     -15.0357      2.00000
    187     -15.0321      2.00000
    188     -15.0156      2.00000
    189     -15.0106      2.00000
    190     -14.9564      2.00000
    191     -14.9503      2.00000
    192     -14.9481      2.00000
    193     -14.9333      2.00000
    194     -14.8061      2.00000
    195     -14.7873      2.00000
    196     -14.6640      2.00000
    197     -14.6358      2.00000
    198     -14.5965      2.00000
    199      -5.3284      2.00000
    200      -5.1807      2.00000
    201      -5.1788      2.00000
    202      -5.0023      2.00000
    203      -4.9982      2.00000
    204      -4.9322      2.00000
    205      -4.9277      2.00000
    206      -4.9111      2.00000
    207      -4.9093      2.00000
    208      -4.9029      2.00000
    209      -4.8964      2.00000
    210      -4.8529      2.00000
    211      -4.8432      2.00000
    212      -4.8283      2.00000
    213      -4.8240      2.00000
    214      -4.8228      2.00000
    215      -4.8125      2.00000
    216      -4.8104      2.00000
    217      -3.2868      2.00000
    218      -3.1299      2.00000
    219      -3.0816      2.00000
    220      -3.0739      2.00000
    221      -3.0421      2.00000
    222      -3.0247      2.00000
    223      -3.0183      2.00000
    224      -3.0151      2.00000
    225      -3.0099      2.00000
    226      -2.9924      2.00000
    227      -2.9890      2.00000
    228      -2.9841      2.00000
    229      -2.9821      2.00000
    230      -2.9794      2.00000
    231      -2.9752      2.00000
    232      -2.9361      2.00000
    233      -2.9308      2.00000
    234      -2.9246      2.00000
    235      -2.8692      2.00000
    236      -2.8596      2.00000
    237      -2.8061      2.00000
    238      -2.7819      2.00000
    239      -2.7735      2.00000
    240      -2.7462      2.00000
    241      -2.7443      2.00000
    242      -2.7262      2.00000
    243      -2.6902      2.00000
    244      -2.6518      2.00000
    245      -2.6448      2.00000
    246      -2.6436      2.00000
    247      -2.6388      2.00000
    248      -2.6303      2.00000
    249      -2.6135      2.00000
    250      -2.6012      2.00000
    251      -2.5733      2.00000
    252      -2.5587      2.00000
    253      -2.5521      2.00000
    254      -2.5475      2.00000
    255      -2.5435      2.00000
    256      -2.5416      2.00000
    257      -2.5058      2.00000
    258      -2.4809      2.00000
    259      -2.4733      2.00000
    260      -2.4687      2.00000
    261      -2.4606      2.00000
    262      -2.4581      2.00000
    263      -2.4435      2.00000
    264      -2.4247      2.00000
    265      -2.4238      2.00000
    266      -2.4190      2.00000
    267      -2.4113      2.00000
    268      -2.4106      2.00000
    269      -2.4042      2.00000
    270      -2.3579      2.00000
    271      -2.3333      2.00000
    272      -2.3306      2.00000
    273      -2.3011      2.00000
    274      -2.0366      2.00000
    275      -1.9032      2.00000
    276      -1.7400      2.00000
    277      -1.1081      2.00000
    278      -1.0909      2.00000
    279      -1.0822      2.00000
    280      -1.0580      2.00000
    281      -1.0425      2.00000
    282      -1.0095      2.00000
    283      -0.8881      2.00000
    284      -0.8731      2.00000
    285      -0.8691      2.00000
    286      -0.8586      2.00000
    287      -0.7940      2.00000
    288      -0.7849      2.00000
    289      -0.7465      2.00000
    290      -0.7359      2.00000
    291      -0.7175      2.00000
    292      -0.6922      2.00000
    293      -0.6869      2.00000
    294      -0.6850      2.00000
    295      -0.6729      2.00000
    296      -0.6653      2.00000
    297      -0.6489      2.00000
    298      -0.6135      2.00000
    299      -0.5309      2.00000
    300      -0.5184      2.00000
    301      -0.5153      2.00000
    302      -0.5057      2.00000
    303      -0.5045      2.00000
    304      -0.4981      2.00000
    305      -0.4936      2.00000
    306      -0.4716      2.00000
    307      -0.4638      2.00000
    308      -0.4616      2.00000
    309      -0.4524      2.00000
    310      -0.4453      2.00000
    311      -0.4355      2.00000
    312      -0.4022      2.00000
    313      -0.3986      2.00000
    314      -0.3906      2.00000
    315      -0.3803      2.00000
    316      -0.3602      2.00000
    317      -0.3512      2.00000
    318      -0.3470      2.00000
    319      -0.3346      2.00000
    320      -0.3238      2.00000
    321      -0.3146      2.00000
    322      -0.2987      2.00000
    323      -0.2954      2.00000
    324      -0.2787      2.00000
    325      -0.2699      2.00000
    326      -0.2617      2.00000
    327      -0.2609      2.00000
    328      -0.2469      2.00000
    329      -0.0615      2.00000
    330      -0.0582      2.00000
    331       0.0076      2.00000
    332       0.0172      2.00000
    333       0.0393      2.00000
    334       0.0433      2.00000
    335       0.0464      2.00000
    336       0.0493      2.00000
    337       0.0522      2.00000
    338       0.0999      2.00000
    339       0.1050      2.00000
    340       0.1171      2.00000
    341       0.1230      2.00000
    342       0.1294      2.00000
    343       0.1373      2.00000
    344       0.1741      2.00000
    345       0.1841      2.00000
    346       0.1898      2.00000
    347       0.1918      2.00000
    348       0.1965      2.00000
    349       0.2042      2.00000
    350       0.2061      2.00000
    351       0.2392      2.00000
    352       0.2464      2.00000
    353       0.2560      2.00000
    354       0.2628      2.00000
    355       0.2764      2.00000
    356       0.2810      2.00000
    357       0.2922      2.00000
    358       0.2953      2.00000
    359       0.3755      2.00000
    360       0.3897      2.00000
    361       0.4083      2.00000
    362       0.4138      2.00000
    363       0.4221      2.00000
    364       0.4571      2.00000
    365       0.4724      2.00000
    366       0.6860      2.00000
    367       0.8720      2.00000
    368       0.8947      2.00000
    369       0.9254      2.00000
    370       0.9446      2.00000
    371       0.9505      2.00000
    372       0.9614      2.00000
    373       0.9814      2.00000
    374       0.9922      2.00000
    375       0.9938      2.00000
    376       0.9980      2.00000
    377       1.0266      2.00000
    378       1.0400      2.00000
    379       1.0644      2.00000
    380       1.1280      2.00000
    381       1.1319      2.00000
    382       1.1904      2.00000
    383       1.1971      2.00000
    384       1.2050      2.00000
    385       1.2413      2.00000
    386       1.2421      2.00000
    387       1.2494      2.00000
    388       1.2527      2.00000
    389       1.2567      2.00000
    390       1.2598      2.00000
    391       1.2674      2.00000
    392       1.2707      2.00000
    393       1.2966      2.00000
    394       1.3008      2.00000
    395       1.3079      2.00000
    396       1.3088      2.00000
    397       1.3217      2.00000
    398       1.3398      2.00000
    399       1.3626      2.00000
    400       1.3776      2.00000
    401       1.3838      2.00000
    402       1.3980      2.00000
    403       1.4093      2.00000
    404       1.4270      2.00000
    405       1.4303      2.00000
    406       1.4433      2.00000
    407       1.4576      2.00000
    408       1.4857      2.00000
    409       1.4906      2.00000
    410       1.5318      2.00000
    411       1.5380      2.00000
    412       1.5403      2.00000
    413       1.5693      2.00000
    414       1.5702      2.00000
    415       1.6324      2.00000
    416       1.6356      2.00000
    417       1.6454      2.00000
    418       1.6542      2.00000
    419       1.6591      2.00000
    420       1.6809      2.00000
    421       1.6880      2.00000
    422       1.6884      2.00000
    423       1.6986      2.00000
    424       1.7088      2.00000
    425       1.7179      2.00000
    426       1.7282      2.00000
    427       1.7373      2.00000
    428       1.7438      2.00000
    429       1.7675      2.00000
    430       1.7837      2.00000
    431       1.8020      2.00000
    432       1.8068      2.00000
    433       7.1168      0.00000
    434       7.7047      0.00000
    435       7.8081      0.00000
    436       8.1710      0.00000
    437       8.3837      0.00000
    438       8.4671      0.00000
    439       8.4941      0.00000
    440       8.5174      0.00000
    441       8.5372      0.00000
    442       8.5617      0.00000
    443       8.5648      0.00000
    444       8.5774      0.00000
    445       8.5857      0.00000
    446       8.5968      0.00000
    447       8.6353      0.00000
    448       8.6506      0.00000
    449       8.6714      0.00000
    450       8.6953      0.00000
    451       8.7220      0.00000
    452       8.7267      0.00000
    453       8.7351      0.00000
    454       8.7416      0.00000
    455       8.7859      0.00000
    456       8.8021      0.00000
    457       8.8890      0.00000
    458       8.9250      0.00000
    459       8.9334      0.00000
    460       8.9815      0.00000
    461       9.0176      0.00000
    462       9.0331      0.00000
    463       9.0361      0.00000
    464       9.0504      0.00000
    465       9.0551      0.00000
    466       9.0637      0.00000
    467       9.0751      0.00000
    468       9.0825      0.00000
    469       9.0904      0.00000
    470       9.1270      0.00000
    471       9.1376      0.00000
    472       9.1597      0.00000
    473       9.1914      0.00000
    474       9.2012      0.00000
    475       9.2196      0.00000
    476       9.2356      0.00000
    477       9.2424      0.00000
    478       9.2447      0.00000
    479       9.2583      0.00000
    480       9.2601      0.00000
    481       9.2647      0.00000
    482       9.2795      0.00000
    483       9.2848      0.00000
    484       9.2955      0.00000
    485       9.3263      0.00000
    486       9.3381      0.00000
    487       9.3574      0.00000
    488       9.3714      0.00000
    489       9.3810      0.00000
    490       9.4690      0.00000
    491       9.4927      0.00000
    492       9.5004      0.00000
    493       9.5064      0.00000
    494       9.5222      0.00000
    495       9.5268      0.00000
    496       9.5352      0.00000
    497       9.5397      0.00000
    498       9.5499      0.00000
    499       9.5556      0.00000
    500       9.5661      0.00000
    501       9.5714      0.00000
    502       9.5781      0.00000
    503       9.5898      0.00000
    504       9.5949      0.00000
    505       9.6091      0.00000
    506       9.6147      0.00000
    507       9.6344      0.00000
    508       9.6465      0.00000
    509       9.6611      0.00000
    510       9.6674      0.00000
    511       9.6752      0.00000
    512       9.6773      0.00000
    513       9.6953      0.00000
    514       9.6987      0.00000
    515       9.7064      0.00000
    516       9.7271      0.00000
    517       9.7379      0.00000
    518       9.7462      0.00000
    519       9.7867      0.00000
    520       9.8002      0.00000
    521       9.8039      0.00000
    522       9.8217      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0885      2.00000
      2     -36.0647      2.00000
      3     -36.0272      2.00000
      4     -35.9918      2.00000
      5     -35.9885      2.00000
      6     -35.9800      2.00000
      7     -35.9698      2.00000
      8     -35.9682      2.00000
      9     -35.9656      2.00000
     10     -35.9564      2.00000
     11     -35.9435      2.00000
     12     -35.8947      2.00000
     13     -35.8665      2.00000
     14     -35.8230      2.00000
     15     -35.8003      2.00000
     16     -35.7682      2.00000
     17     -35.7635      2.00000
     18     -35.7513      2.00000
     19     -35.7403      2.00000
     20     -35.7381      2.00000
     21     -35.7379      2.00000
     22     -35.7350      2.00000
     23     -35.7345      2.00000
     24     -35.7322      2.00000
     25     -35.7282      2.00000
     26     -35.7277      2.00000
     27     -35.7261      2.00000
     28     -35.7224      2.00000
     29     -35.7195      2.00000
     30     -35.7176      2.00000
     31     -18.3198      2.00000
     32     -18.3036      2.00000
     33     -18.2925      2.00000
     34     -18.2889      2.00000
     35     -18.2810      2.00000
     36     -18.2779      2.00000
     37     -18.2587      2.00000
     38     -18.2484      2.00000
     39     -18.2339      2.00000
     40     -18.2259      2.00000
     41     -18.2173      2.00000
     42     -18.2056      2.00000
     43     -18.1635      2.00000
     44     -18.1622      2.00000
     45     -18.1270      2.00000
     46     -18.1225      2.00000
     47     -18.1160      2.00000
     48     -18.0242      2.00000
     49     -17.4200      2.00000
     50     -17.3960      2.00000
     51     -17.3684      2.00000
     52     -17.3658      2.00000
     53     -17.3487      2.00000
     54     -17.3425      2.00000
     55     -17.2815      2.00000
     56     -17.2535      2.00000
     57     -17.2431      2.00000
     58     -17.2274      2.00000
     59     -17.2239      2.00000
     60     -17.2229      2.00000
     61     -17.2101      2.00000
     62     -17.2024      2.00000
     63     -17.1937      2.00000
     64     -17.1804      2.00000
     65     -17.1720      2.00000
     66     -17.1618      2.00000
     67     -17.1549      2.00000
     68     -17.1490      2.00000
     69     -17.1411      2.00000
     70     -17.1313      2.00000
     71     -17.1233      2.00000
     72     -17.1206      2.00000
     73     -17.1114      2.00000
     74     -17.1079      2.00000
     75     -17.1017      2.00000
     76     -17.0892      2.00000
     77     -17.0778      2.00000
     78     -17.0580      2.00000
     79     -17.0570      2.00000
     80     -17.0526      2.00000
     81     -17.0455      2.00000
     82     -17.0424      2.00000
     83     -17.0375      2.00000
     84     -17.0352      2.00000
     85     -17.0183      2.00000
     86     -17.0161      2.00000
     87     -17.0030      2.00000
     88     -16.9940      2.00000
     89     -16.9892      2.00000
     90     -16.9748      2.00000
     91     -16.9641      2.00000
     92     -16.9512      2.00000
     93     -16.9394      2.00000
     94     -16.9364      2.00000
     95     -16.9234      2.00000
     96     -16.9211      2.00000
     97     -16.9146      2.00000
     98     -16.9094      2.00000
     99     -16.9011      2.00000
    100     -16.8967      2.00000
    101     -16.8896      2.00000
    102     -16.8868      2.00000
    103     -16.8861      2.00000
    104     -16.8857      2.00000
    105     -16.8702      2.00000
    106     -16.8668      2.00000
    107     -16.8630      2.00000
    108     -16.8608      2.00000
    109     -16.8581      2.00000
    110     -16.8512      2.00000
    111     -16.8449      2.00000
    112     -16.8417      2.00000
    113     -16.8349      2.00000
    114     -16.8280      2.00000
    115     -16.8251      2.00000
    116     -16.8053      2.00000
    117     -16.7974      2.00000
    118     -16.7949      2.00000
    119     -16.7892      2.00000
    120     -16.7842      2.00000
    121     -16.7823      2.00000
    122     -16.7636      2.00000
    123     -16.7404      2.00000
    124     -16.7311      2.00000
    125     -16.7162      2.00000
    126     -16.7110      2.00000
    127     -16.6885      2.00000
    128     -16.6782      2.00000
    129     -16.6612      2.00000
    130     -16.6588      2.00000
    131     -16.6444      2.00000
    132     -16.6356      2.00000
    133     -16.6262      2.00000
    134     -16.6250      2.00000
    135     -16.6203      2.00000
    136     -16.6190      2.00000
    137     -16.6019      2.00000
    138     -16.6002      2.00000
    139     -15.5174      2.00000
    140     -15.4818      2.00000
    141     -15.4309      2.00000
    142     -15.4251      2.00000
    143     -15.4199      2.00000
    144     -15.4175      2.00000
    145     -15.3849      2.00000
    146     -15.3827      2.00000
    147     -15.3717      2.00000
    148     -15.3537      2.00000
    149     -15.3495      2.00000
    150     -15.3436      2.00000
    151     -15.3420      2.00000
    152     -15.3260      2.00000
    153     -15.3157      2.00000
    154     -15.3102      2.00000
    155     -15.3061      2.00000
    156     -15.3017      2.00000
    157     -15.2617      2.00000
    158     -15.2572      2.00000
    159     -15.2523      2.00000
    160     -15.2510      2.00000
    161     -15.2184      2.00000
    162     -15.2161      2.00000
    163     -15.2086      2.00000
    164     -15.2060      2.00000
    165     -15.2005      2.00000
    166     -15.1947      2.00000
    167     -15.1800      2.00000
    168     -15.1762      2.00000
    169     -15.1662      2.00000
    170     -15.1617      2.00000
    171     -15.1336      2.00000
    172     -15.1253      2.00000
    173     -15.1153      2.00000
    174     -15.1102      2.00000
    175     -15.1050      2.00000
    176     -15.0900      2.00000
    177     -15.0836      2.00000
    178     -15.0786      2.00000
    179     -15.0739      2.00000
    180     -15.0680      2.00000
    181     -15.0654      2.00000
    182     -15.0623      2.00000
    183     -15.0573      2.00000
    184     -15.0492      2.00000
    185     -15.0457      2.00000
    186     -15.0394      2.00000
    187     -15.0366      2.00000
    188     -15.0022      2.00000
    189     -14.9970      2.00000
    190     -14.9727      2.00000
    191     -14.9523      2.00000
    192     -14.9454      2.00000
    193     -14.9040      2.00000
    194     -14.7892      2.00000
    195     -14.7753      2.00000
    196     -14.6631      2.00000
    197     -14.6339      2.00000
    198     -14.5939      2.00000
    199      -5.1922      2.00000
    200      -5.1262      2.00000
    201      -5.0830      2.00000
    202      -5.0761      2.00000
    203      -5.0095      2.00000
    204      -5.0045      2.00000
    205      -4.9956      2.00000
    206      -4.9348      2.00000
    207      -4.9278      2.00000
    208      -4.9224      2.00000
    209      -4.9179      2.00000
    210      -4.9028      2.00000
    211      -4.8447      2.00000
    212      -4.8442      2.00000
    213      -4.8225      2.00000
    214      -4.7907      2.00000
    215      -4.7869      2.00000
    216      -4.7378      2.00000
    217      -3.3120      2.00000
    218      -3.2649      2.00000
    219      -3.2511      2.00000
    220      -3.2212      2.00000
    221      -3.2100      2.00000
    222      -3.1928      2.00000
    223      -3.1884      2.00000
    224      -3.0149      2.00000
    225      -2.9977      2.00000
    226      -2.9807      2.00000
    227      -2.9702      2.00000
    228      -2.9617      2.00000
    229      -2.9524      2.00000
    230      -2.9355      2.00000
    231      -2.8929      2.00000
    232      -2.8849      2.00000
    233      -2.8754      2.00000
    234      -2.8653      2.00000
    235      -2.8632      2.00000
    236      -2.8510      2.00000
    237      -2.8436      2.00000
    238      -2.8210      2.00000
    239      -2.8102      2.00000
    240      -2.8006      2.00000
    241      -2.7907      2.00000
    242      -2.7877      2.00000
    243      -2.7390      2.00000
    244      -2.7220      2.00000
    245      -2.6674      2.00000
    246      -2.6478      2.00000
    247      -2.6411      2.00000
    248      -2.6186      2.00000
    249      -2.6147      2.00000
    250      -2.6123      2.00000
    251      -2.5888      2.00000
    252      -2.5777      2.00000
    253      -2.5593      2.00000
    254      -2.5361      2.00000
    255      -2.4873      2.00000
    256      -2.4708      2.00000
    257      -2.4561      2.00000
    258      -2.4496      2.00000
    259      -2.4438      2.00000
    260      -2.4333      2.00000
    261      -2.4287      2.00000
    262      -2.4173      2.00000
    263      -2.4153      2.00000
    264      -2.3794      2.00000
    265      -2.3709      2.00000
    266      -2.3522      2.00000
    267      -2.3393      2.00000
    268      -2.3351      2.00000
    269      -2.3284      2.00000
    270      -2.3189      2.00000
    271      -2.2824      2.00000
    272      -2.2583      2.00000
    273      -2.2181      2.00000
    274      -2.0367      2.00000
    275      -1.8982      2.00000
    276      -1.7175      2.00000
    277      -1.0568      2.00000
    278      -0.9887      2.00000
    279      -0.9827      2.00000
    280      -0.9824      2.00000
    281      -0.9774      2.00000
    282      -0.9676      2.00000
    283      -0.9484      2.00000
    284      -0.8413      2.00000
    285      -0.8404      2.00000
    286      -0.8251      2.00000
    287      -0.8001      2.00000
    288      -0.7946      2.00000
    289      -0.7886      2.00000
    290      -0.7759      2.00000
    291      -0.7543      2.00000
    292      -0.6701      2.00000
    293      -0.6670      2.00000
    294      -0.6180      2.00000
    295      -0.6129      2.00000
    296      -0.5863      2.00000
    297      -0.5737      2.00000
    298      -0.5714      2.00000
    299      -0.5556      2.00000
    300      -0.5526      2.00000
    301      -0.5522      2.00000
    302      -0.5493      2.00000
    303      -0.5335      2.00000
    304      -0.4944      2.00000
    305      -0.4907      2.00000
    306      -0.4818      2.00000
    307      -0.4739      2.00000
    308      -0.4698      2.00000
    309      -0.4572      2.00000
    310      -0.4500      2.00000
    311      -0.4451      2.00000
    312      -0.4388      2.00000
    313      -0.4051      2.00000
    314      -0.3942      2.00000
    315      -0.3912      2.00000
    316      -0.3540      2.00000
    317      -0.3473      2.00000
    318      -0.3274      2.00000
    319      -0.3234      2.00000
    320      -0.3146      2.00000
    321      -0.3077      2.00000
    322      -0.2971      2.00000
    323      -0.2751      2.00000
    324      -0.2537      2.00000
    325      -0.2482      2.00000
    326      -0.2457      2.00000
    327      -0.2157      2.00000
    328      -0.1946      2.00000
    329      -0.1905      2.00000
    330      -0.1477      2.00000
    331      -0.1061      2.00000
    332      -0.0895      2.00000
    333      -0.0534      2.00000
    334      -0.0512      2.00000
    335      -0.0395      2.00000
    336      -0.0336      2.00000
    337       0.0328      2.00000
    338       0.0486      2.00000
    339       0.0685      2.00000
    340       0.0935      2.00000
    341       0.1038      2.00000
    342       0.1072      2.00000
    343       0.1412      2.00000
    344       0.1449      2.00000
    345       0.1599      2.00000
    346       0.1724      2.00000
    347       0.1742      2.00000
    348       0.1877      2.00000
    349       0.2133      2.00000
    350       0.2170      2.00000
    351       0.2294      2.00000
    352       0.2345      2.00000
    353       0.2786      2.00000
    354       0.3067      2.00000
    355       0.3224      2.00000
    356       0.3303      2.00000
    357       0.3344      2.00000
    358       0.4245      2.00000
    359       0.4321      2.00000
    360       0.4468      2.00000
    361       0.4814      2.00000
    362       0.4875      2.00000
    363       0.5014      2.00000
    364       0.5087      2.00000
    365       0.5193      2.00000
    366       0.5705      2.00000
    367       0.8389      2.00000
    368       0.8855      2.00000
    369       0.9092      2.00000
    370       0.9303      2.00000
    371       0.9453      2.00000
    372       0.9695      2.00000
    373       1.0065      2.00000
    374       1.0342      2.00000
    375       1.0507      2.00000
    376       1.0861      2.00000
    377       1.0963      2.00000
    378       1.0980      2.00000
    379       1.1236      2.00000
    380       1.1401      2.00000
    381       1.1598      2.00000
    382       1.1724      2.00000
    383       1.1829      2.00000
    384       1.1997      2.00000
    385       1.2078      2.00000
    386       1.2124      2.00000
    387       1.2258      2.00000
    388       1.2330      2.00000
    389       1.2463      2.00000
    390       1.2614      2.00000
    391       1.2669      2.00000
    392       1.2779      2.00000
    393       1.2915      2.00000
    394       1.3062      2.00000
    395       1.3152      2.00000
    396       1.3215      2.00000
    397       1.3440      2.00000
    398       1.3476      2.00000
    399       1.3553      2.00000
    400       1.3686      2.00000
    401       1.3784      2.00000
    402       1.3841      2.00000
    403       1.4076      2.00000
    404       1.4165      2.00000
    405       1.4355      2.00000
    406       1.4431      2.00000
    407       1.4677      2.00000
    408       1.4760      2.00000
    409       1.4828      2.00000
    410       1.4925      2.00000
    411       1.5044      2.00000
    412       1.5183      2.00000
    413       1.5396      2.00000
    414       1.5455      2.00000
    415       1.5549      2.00000
    416       1.5644      2.00000
    417       1.5768      2.00000
    418       1.5815      2.00000
    419       1.5868      2.00000
    420       1.6003      2.00000
    421       1.6143      2.00000
    422       1.6336      2.00000
    423       1.6361      2.00000
    424       1.6721      2.00000
    425       1.6741      2.00000
    426       1.7353      2.00000
    427       1.7655      2.00000
    428       1.7757      2.00000
    429       1.7913      2.00000
    430       1.7968      2.00000
    431       1.8054      2.00000
    432       1.8216      2.00000
    433       7.6713      0.00000
    434       8.0986      0.00000
    435       8.1080      0.00000
    436       8.1515      0.00000
    437       8.2596      0.00000
    438       8.4183      0.00000
    439       8.4339      0.00000
    440       8.4525      0.00000
    441       8.4659      0.00000
    442       8.4906      0.00000
    443       8.5124      0.00000
    444       8.5599      0.00000
    445       8.5685      0.00000
    446       8.6108      0.00000
    447       8.6300      0.00000
    448       8.6554      0.00000
    449       8.6968      0.00000
    450       8.7497      0.00000
    451       8.7742      0.00000
    452       8.7852      0.00000
    453       8.8134      0.00000
    454       8.8468      0.00000
    455       8.8677      0.00000
    456       8.8733      0.00000
    457       8.8810      0.00000
    458       8.9005      0.00000
    459       8.9133      0.00000
    460       8.9438      0.00000
    461       8.9489      0.00000
    462       8.9798      0.00000
    463       8.9906      0.00000
    464       8.9935      0.00000
    465       9.0073      0.00000
    466       9.0527      0.00000
    467       9.0750      0.00000
    468       9.0923      0.00000
    469       9.1277      0.00000
    470       9.1359      0.00000
    471       9.1406      0.00000
    472       9.1558      0.00000
    473       9.1674      0.00000
    474       9.1964      0.00000
    475       9.2192      0.00000
    476       9.2254      0.00000
    477       9.2417      0.00000
    478       9.2548      0.00000
    479       9.2681      0.00000
    480       9.2764      0.00000
    481       9.3091      0.00000
    482       9.3180      0.00000
    483       9.3312      0.00000
    484       9.3450      0.00000
    485       9.3485      0.00000
    486       9.3563      0.00000
    487       9.3678      0.00000
    488       9.3773      0.00000
    489       9.3841      0.00000
    490       9.3945      0.00000
    491       9.4078      0.00000
    492       9.4141      0.00000
    493       9.4152      0.00000
    494       9.4314      0.00000
    495       9.4426      0.00000
    496       9.4466      0.00000
    497       9.4605      0.00000
    498       9.4667      0.00000
    499       9.4753      0.00000
    500       9.4842      0.00000
    501       9.4969      0.00000
    502       9.5145      0.00000
    503       9.5212      0.00000
    504       9.5349      0.00000
    505       9.5602      0.00000
    506       9.5893      0.00000
    507       9.5937      0.00000
    508       9.5989      0.00000
    509       9.6449      0.00000
    510       9.6465      0.00000
    511       9.6680      0.00000
    512       9.6808      0.00000
    513       9.7050      0.00000
    514       9.7207      0.00000
    515       9.7356      0.00000
    516       9.7496      0.00000
    517       9.7559      0.00000
    518       9.8002      0.00000
    519       9.8102      0.00000
    520       9.8337      0.00000
    521       9.8381      0.00000
    522       9.8740      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0885      2.00000
      2     -36.0647      2.00000
      3     -36.0272      2.00000
      4     -35.9918      2.00000
      5     -35.9885      2.00000
      6     -35.9800      2.00000
      7     -35.9698      2.00000
      8     -35.9682      2.00000
      9     -35.9656      2.00000
     10     -35.9564      2.00000
     11     -35.9435      2.00000
     12     -35.8947      2.00000
     13     -35.8665      2.00000
     14     -35.8230      2.00000
     15     -35.8003      2.00000
     16     -35.7682      2.00000
     17     -35.7635      2.00000
     18     -35.7513      2.00000
     19     -35.7403      2.00000
     20     -35.7381      2.00000
     21     -35.7379      2.00000
     22     -35.7350      2.00000
     23     -35.7345      2.00000
     24     -35.7322      2.00000
     25     -35.7282      2.00000
     26     -35.7277      2.00000
     27     -35.7261      2.00000
     28     -35.7224      2.00000
     29     -35.7195      2.00000
     30     -35.7176      2.00000
     31     -18.3237      2.00000
     32     -18.3084      2.00000
     33     -18.2986      2.00000
     34     -18.2910      2.00000
     35     -18.2827      2.00000
     36     -18.2764      2.00000
     37     -18.2606      2.00000
     38     -18.2445      2.00000
     39     -18.2268      2.00000
     40     -18.2166      2.00000
     41     -18.2043      2.00000
     42     -18.2038      2.00000
     43     -18.1640      2.00000
     44     -18.1544      2.00000
     45     -18.1342      2.00000
     46     -18.1307      2.00000
     47     -18.1151      2.00000
     48     -18.0332      2.00000
     49     -17.4152      2.00000
     50     -17.4016      2.00000
     51     -17.3702      2.00000
     52     -17.3647      2.00000
     53     -17.3496      2.00000
     54     -17.3469      2.00000
     55     -17.2769      2.00000
     56     -17.2529      2.00000
     57     -17.2451      2.00000
     58     -17.2287      2.00000
     59     -17.2241      2.00000
     60     -17.2182      2.00000
     61     -17.2116      2.00000
     62     -17.2003      2.00000
     63     -17.1947      2.00000
     64     -17.1800      2.00000
     65     -17.1741      2.00000
     66     -17.1631      2.00000
     67     -17.1534      2.00000
     68     -17.1469      2.00000
     69     -17.1389      2.00000
     70     -17.1314      2.00000
     71     -17.1259      2.00000
     72     -17.1195      2.00000
     73     -17.1140      2.00000
     74     -17.1122      2.00000
     75     -17.1046      2.00000
     76     -17.0813      2.00000
     77     -17.0766      2.00000
     78     -17.0607      2.00000
     79     -17.0575      2.00000
     80     -17.0504      2.00000
     81     -17.0453      2.00000
     82     -17.0423      2.00000
     83     -17.0402      2.00000
     84     -17.0353      2.00000
     85     -17.0162      2.00000
     86     -17.0095      2.00000
     87     -17.0040      2.00000
     88     -16.9944      2.00000
     89     -16.9877      2.00000
     90     -16.9757      2.00000
     91     -16.9631      2.00000
     92     -16.9560      2.00000
     93     -16.9480      2.00000
     94     -16.9350      2.00000
     95     -16.9241      2.00000
     96     -16.9199      2.00000
     97     -16.9187      2.00000
     98     -16.9041      2.00000
     99     -16.8994      2.00000
    100     -16.8970      2.00000
    101     -16.8920      2.00000
    102     -16.8879      2.00000
    103     -16.8860      2.00000
    104     -16.8772      2.00000
    105     -16.8707      2.00000
    106     -16.8676      2.00000
    107     -16.8621      2.00000
    108     -16.8589      2.00000
    109     -16.8549      2.00000
    110     -16.8527      2.00000
    111     -16.8486      2.00000
    112     -16.8408      2.00000
    113     -16.8369      2.00000
    114     -16.8312      2.00000
    115     -16.8177      2.00000
    116     -16.8053      2.00000
    117     -16.8018      2.00000
    118     -16.7989      2.00000
    119     -16.7935      2.00000
    120     -16.7868      2.00000
    121     -16.7809      2.00000
    122     -16.7645      2.00000
    123     -16.7313      2.00000
    124     -16.7248      2.00000
    125     -16.7178      2.00000
    126     -16.7123      2.00000
    127     -16.6882      2.00000
    128     -16.6788      2.00000
    129     -16.6634      2.00000
    130     -16.6569      2.00000
    131     -16.6436      2.00000
    132     -16.6369      2.00000
    133     -16.6259      2.00000
    134     -16.6254      2.00000
    135     -16.6214      2.00000
    136     -16.6179      2.00000
    137     -16.6031      2.00000
    138     -16.5990      2.00000
    139     -15.5219      2.00000
    140     -15.4880      2.00000
    141     -15.4303      2.00000
    142     -15.4263      2.00000
    143     -15.4213      2.00000
    144     -15.4193      2.00000
    145     -15.3909      2.00000
    146     -15.3815      2.00000
    147     -15.3653      2.00000
    148     -15.3495      2.00000
    149     -15.3458      2.00000
    150     -15.3356      2.00000
    151     -15.3341      2.00000
    152     -15.3291      2.00000
    153     -15.3179      2.00000
    154     -15.3100      2.00000
    155     -15.3064      2.00000
    156     -15.2975      2.00000
    157     -15.2703      2.00000
    158     -15.2604      2.00000
    159     -15.2501      2.00000
    160     -15.2425      2.00000
    161     -15.2215      2.00000
    162     -15.2139      2.00000
    163     -15.2093      2.00000
    164     -15.2071      2.00000
    165     -15.2012      2.00000
    166     -15.1953      2.00000
    167     -15.1707      2.00000
    168     -15.1674      2.00000
    169     -15.1648      2.00000
    170     -15.1558      2.00000
    171     -15.1388      2.00000
    172     -15.1323      2.00000
    173     -15.1181      2.00000
    174     -15.1109      2.00000
    175     -15.1043      2.00000
    176     -15.0918      2.00000
    177     -15.0818      2.00000
    178     -15.0799      2.00000
    179     -15.0768      2.00000
    180     -15.0676      2.00000
    181     -15.0662      2.00000
    182     -15.0598      2.00000
    183     -15.0532      2.00000
    184     -15.0501      2.00000
    185     -15.0485      2.00000
    186     -15.0415      2.00000
    187     -15.0322      2.00000
    188     -15.0016      2.00000
    189     -14.9967      2.00000
    190     -14.9733      2.00000
    191     -14.9575      2.00000
    192     -14.9510      2.00000
    193     -14.9049      2.00000
    194     -14.7896      2.00000
    195     -14.7785      2.00000
    196     -14.6632      2.00000
    197     -14.6338      2.00000
    198     -14.5942      2.00000
    199      -5.1992      2.00000
    200      -5.1221      2.00000
    201      -5.0861      2.00000
    202      -5.0809      2.00000
    203      -5.0031      2.00000
    204      -4.9975      2.00000
    205      -4.9941      2.00000
    206      -4.9376      2.00000
    207      -4.9244      2.00000
    208      -4.9224      2.00000
    209      -4.9147      2.00000
    210      -4.9039      2.00000
    211      -4.8516      2.00000
    212      -4.8439      2.00000
    213      -4.8231      2.00000
    214      -4.7888      2.00000
    215      -4.7867      2.00000
    216      -4.7371      2.00000
    217      -3.3010      2.00000
    218      -3.2711      2.00000
    219      -3.2426      2.00000
    220      -3.2112      2.00000
    221      -3.2095      2.00000
    222      -3.1923      2.00000
    223      -3.1871      2.00000
    224      -3.0237      2.00000
    225      -3.0046      2.00000
    226      -2.9862      2.00000
    227      -2.9703      2.00000
    228      -2.9660      2.00000
    229      -2.9516      2.00000
    230      -2.9393      2.00000
    231      -2.8889      2.00000
    232      -2.8799      2.00000
    233      -2.8748      2.00000
    234      -2.8660      2.00000
    235      -2.8624      2.00000
    236      -2.8554      2.00000
    237      -2.8406      2.00000
    238      -2.8258      2.00000
    239      -2.8064      2.00000
    240      -2.8034      2.00000
    241      -2.7971      2.00000
    242      -2.7875      2.00000
    243      -2.7257      2.00000
    244      -2.6916      2.00000
    245      -2.6621      2.00000
    246      -2.6414      2.00000
    247      -2.6354      2.00000
    248      -2.6235      2.00000
    249      -2.6138      2.00000
    250      -2.6089      2.00000
    251      -2.5919      2.00000
    252      -2.5859      2.00000
    253      -2.5457      2.00000
    254      -2.5337      2.00000
    255      -2.4945      2.00000
    256      -2.4834      2.00000
    257      -2.4615      2.00000
    258      -2.4538      2.00000
    259      -2.4437      2.00000
    260      -2.4350      2.00000
    261      -2.4297      2.00000
    262      -2.4231      2.00000
    263      -2.4060      2.00000
    264      -2.3800      2.00000
    265      -2.3699      2.00000
    266      -2.3503      2.00000
    267      -2.3444      2.00000
    268      -2.3421      2.00000
    269      -2.3244      2.00000
    270      -2.3234      2.00000
    271      -2.2895      2.00000
    272      -2.2810      2.00000
    273      -2.2200      2.00000
    274      -2.0312      2.00000
    275      -1.8971      2.00000
    276      -1.7266      2.00000
    277      -1.0630      2.00000
    278      -1.0047      2.00000
    279      -0.9948      2.00000
    280      -0.9878      2.00000
    281      -0.9731      2.00000
    282      -0.9722      2.00000
    283      -0.9522      2.00000
    284      -0.8491      2.00000
    285      -0.8353      2.00000
    286      -0.8130      2.00000
    287      -0.7997      2.00000
    288      -0.7910      2.00000
    289      -0.7823      2.00000
    290      -0.7779      2.00000
    291      -0.7588      2.00000
    292      -0.6785      2.00000
    293      -0.6711      2.00000
    294      -0.6181      2.00000
    295      -0.6118      2.00000
    296      -0.5981      2.00000
    297      -0.5800      2.00000
    298      -0.5669      2.00000
    299      -0.5638      2.00000
    300      -0.5560      2.00000
    301      -0.5483      2.00000
    302      -0.5402      2.00000
    303      -0.5304      2.00000
    304      -0.4942      2.00000
    305      -0.4925      2.00000
    306      -0.4793      2.00000
    307      -0.4706      2.00000
    308      -0.4646      2.00000
    309      -0.4557      2.00000
    310      -0.4506      2.00000
    311      -0.4358      2.00000
    312      -0.4240      2.00000
    313      -0.4078      2.00000
    314      -0.3980      2.00000
    315      -0.3925      2.00000
    316      -0.3513      2.00000
    317      -0.3460      2.00000
    318      -0.3315      2.00000
    319      -0.3210      2.00000
    320      -0.3130      2.00000
    321      -0.3091      2.00000
    322      -0.2941      2.00000
    323      -0.2720      2.00000
    324      -0.2514      2.00000
    325      -0.2501      2.00000
    326      -0.2452      2.00000
    327      -0.2164      2.00000
    328      -0.1914      2.00000
    329      -0.1899      2.00000
    330      -0.1511      2.00000
    331      -0.1035      2.00000
    332      -0.0889      2.00000
    333      -0.0498      2.00000
    334      -0.0482      2.00000
    335      -0.0422      2.00000
    336      -0.0298      2.00000
    337       0.0368      2.00000
    338       0.0419      2.00000
    339       0.0752      2.00000
    340       0.0911      2.00000
    341       0.1014      2.00000
    342       0.1127      2.00000
    343       0.1478      2.00000
    344       0.1550      2.00000
    345       0.1650      2.00000
    346       0.1734      2.00000
    347       0.1778      2.00000
    348       0.1841      2.00000
    349       0.2124      2.00000
    350       0.2164      2.00000
    351       0.2265      2.00000
    352       0.2350      2.00000
    353       0.2739      2.00000
    354       0.3122      2.00000
    355       0.3157      2.00000
    356       0.3357      2.00000
    357       0.3401      2.00000
    358       0.4191      2.00000
    359       0.4306      2.00000
    360       0.4637      2.00000
    361       0.4837      2.00000
    362       0.4948      2.00000
    363       0.5013      2.00000
    364       0.5096      2.00000
    365       0.5181      2.00000
    366       0.5642      2.00000
    367       0.8742      2.00000
    368       0.9035      2.00000
    369       0.9113      2.00000
    370       0.9203      2.00000
    371       0.9264      2.00000
    372       0.9578      2.00000
    373       0.9983      2.00000
    374       1.0356      2.00000
    375       1.0511      2.00000
    376       1.0889      2.00000
    377       1.1006      2.00000
    378       1.1090      2.00000
    379       1.1252      2.00000
    380       1.1410      2.00000
    381       1.1465      2.00000
    382       1.1637      2.00000
    383       1.1828      2.00000
    384       1.1956      2.00000
    385       1.2007      2.00000
    386       1.2139      2.00000
    387       1.2230      2.00000
    388       1.2332      2.00000
    389       1.2514      2.00000
    390       1.2558      2.00000
    391       1.2637      2.00000
    392       1.2731      2.00000
    393       1.2891      2.00000
    394       1.2927      2.00000
    395       1.3051      2.00000
    396       1.3200      2.00000
    397       1.3363      2.00000
    398       1.3416      2.00000
    399       1.3560      2.00000
    400       1.3633      2.00000
    401       1.3737      2.00000
    402       1.3876      2.00000
    403       1.4061      2.00000
    404       1.4103      2.00000
    405       1.4395      2.00000
    406       1.4458      2.00000
    407       1.4608      2.00000
    408       1.4688      2.00000
    409       1.4829      2.00000
    410       1.4992      2.00000
    411       1.5064      2.00000
    412       1.5169      2.00000
    413       1.5447      2.00000
    414       1.5489      2.00000
    415       1.5620      2.00000
    416       1.5771      2.00000
    417       1.5805      2.00000
    418       1.5848      2.00000
    419       1.5928      2.00000
    420       1.6045      2.00000
    421       1.6116      2.00000
    422       1.6294      2.00000
    423       1.6384      2.00000
    424       1.6675      2.00000
    425       1.6739      2.00000
    426       1.7402      2.00000
    427       1.7687      2.00000
    428       1.7755      2.00000
    429       1.7891      2.00000
    430       1.7987      2.00000
    431       1.8067      2.00000
    432       1.8200      2.00000
    433       7.6612      0.00000
    434       8.0790      0.00000
    435       8.1049      0.00000
    436       8.1608      0.00000
    437       8.2628      0.00000
    438       8.4059      0.00000
    439       8.4341      0.00000
    440       8.4530      0.00000
    441       8.4650      0.00000
    442       8.4833      0.00000
    443       8.5142      0.00000
    444       8.5626      0.00000
    445       8.5679      0.00000
    446       8.6173      0.00000
    447       8.6366      0.00000
    448       8.6520      0.00000
    449       8.6968      0.00000
    450       8.7454      0.00000
    451       8.7764      0.00000
    452       8.7833      0.00000
    453       8.8126      0.00000
    454       8.8338      0.00000
    455       8.8596      0.00000
    456       8.8682      0.00000
    457       8.8831      0.00000
    458       8.9127      0.00000
    459       8.9303      0.00000
    460       8.9374      0.00000
    461       8.9716      0.00000
    462       8.9825      0.00000
    463       8.9877      0.00000
    464       9.0113      0.00000
    465       9.0217      0.00000
    466       9.0552      0.00000
    467       9.0828      0.00000
    468       9.0938      0.00000
    469       9.1239      0.00000
    470       9.1322      0.00000
    471       9.1430      0.00000
    472       9.1622      0.00000
    473       9.1712      0.00000
    474       9.1790      0.00000
    475       9.2068      0.00000
    476       9.2347      0.00000
    477       9.2389      0.00000
    478       9.2514      0.00000
    479       9.2619      0.00000
    480       9.2747      0.00000
    481       9.2995      0.00000
    482       9.3071      0.00000
    483       9.3184      0.00000
    484       9.3345      0.00000
    485       9.3416      0.00000
    486       9.3577      0.00000
    487       9.3594      0.00000
    488       9.3819      0.00000
    489       9.3882      0.00000
    490       9.3962      0.00000
    491       9.4032      0.00000
    492       9.4095      0.00000
    493       9.4281      0.00000
    494       9.4293      0.00000
    495       9.4418      0.00000
    496       9.4514      0.00000
    497       9.4570      0.00000
    498       9.4679      0.00000
    499       9.4817      0.00000
    500       9.4872      0.00000
    501       9.5028      0.00000
    502       9.5160      0.00000
    503       9.5295      0.00000
    504       9.5404      0.00000
    505       9.5564      0.00000
    506       9.5701      0.00000
    507       9.5979      0.00000
    508       9.6165      0.00000
    509       9.6390      0.00000
    510       9.6608      0.00000
    511       9.6756      0.00000
    512       9.6784      0.00000
    513       9.7091      0.00000
    514       9.7234      0.00000
    515       9.7444      0.00000
    516       9.7535      0.00000
    517       9.7665      0.00000
    518       9.7988      0.00000
    519       9.8080      0.00000
    520       9.8292      0.00000
    521       9.8339      0.00000
    522       9.9120      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0885      2.00000
      2     -36.0647      2.00000
      3     -36.0272      2.00000
      4     -35.9918      2.00000
      5     -35.9885      2.00000
      6     -35.9800      2.00000
      7     -35.9698      2.00000
      8     -35.9682      2.00000
      9     -35.9656      2.00000
     10     -35.9564      2.00000
     11     -35.9435      2.00000
     12     -35.8947      2.00000
     13     -35.8665      2.00000
     14     -35.8230      2.00000
     15     -35.8003      2.00000
     16     -35.7682      2.00000
     17     -35.7635      2.00000
     18     -35.7513      2.00000
     19     -35.7403      2.00000
     20     -35.7381      2.00000
     21     -35.7379      2.00000
     22     -35.7350      2.00000
     23     -35.7345      2.00000
     24     -35.7322      2.00000
     25     -35.7282      2.00000
     26     -35.7277      2.00000
     27     -35.7261      2.00000
     28     -35.7224      2.00000
     29     -35.7195      2.00000
     30     -35.7176      2.00000
     31     -18.3307      2.00000
     32     -18.3059      2.00000
     33     -18.3007      2.00000
     34     -18.2890      2.00000
     35     -18.2832      2.00000
     36     -18.2762      2.00000
     37     -18.2398      2.00000
     38     -18.2353      2.00000
     39     -18.2268      2.00000
     40     -18.2226      2.00000
     41     -18.2190      2.00000
     42     -18.2058      2.00000
     43     -18.1702      2.00000
     44     -18.1650      2.00000
     45     -18.1254      2.00000
     46     -18.1244      2.00000
     47     -18.1218      2.00000
     48     -18.0288      2.00000
     49     -17.4186      2.00000
     50     -17.4014      2.00000
     51     -17.3684      2.00000
     52     -17.3659      2.00000
     53     -17.3507      2.00000
     54     -17.3465      2.00000
     55     -17.2581      2.00000
     56     -17.2499      2.00000
     57     -17.2441      2.00000
     58     -17.2250      2.00000
     59     -17.2236      2.00000
     60     -17.2183      2.00000
     61     -17.2105      2.00000
     62     -17.2000      2.00000
     63     -17.1947      2.00000
     64     -17.1791      2.00000
     65     -17.1748      2.00000
     66     -17.1611      2.00000
     67     -17.1553      2.00000
     68     -17.1482      2.00000
     69     -17.1434      2.00000
     70     -17.1374      2.00000
     71     -17.1285      2.00000
     72     -17.1166      2.00000
     73     -17.1159      2.00000
     74     -17.1100      2.00000
     75     -17.1065      2.00000
     76     -17.0861      2.00000
     77     -17.0768      2.00000
     78     -17.0676      2.00000
     79     -17.0570      2.00000
     80     -17.0526      2.00000
     81     -17.0508      2.00000
     82     -17.0470      2.00000
     83     -17.0348      2.00000
     84     -17.0317      2.00000
     85     -17.0186      2.00000
     86     -17.0095      2.00000
     87     -17.0075      2.00000
     88     -16.9932      2.00000
     89     -16.9876      2.00000
     90     -16.9729      2.00000
     91     -16.9580      2.00000
     92     -16.9523      2.00000
     93     -16.9395      2.00000
     94     -16.9387      2.00000
     95     -16.9315      2.00000
     96     -16.9177      2.00000
     97     -16.9113      2.00000
     98     -16.9074      2.00000
     99     -16.9018      2.00000
    100     -16.8967      2.00000
    101     -16.8910      2.00000
    102     -16.8890      2.00000
    103     -16.8855      2.00000
    104     -16.8788      2.00000
    105     -16.8742      2.00000
    106     -16.8721      2.00000
    107     -16.8676      2.00000
    108     -16.8591      2.00000
    109     -16.8556      2.00000
    110     -16.8524      2.00000
    111     -16.8496      2.00000
    112     -16.8427      2.00000
    113     -16.8364      2.00000
    114     -16.8299      2.00000
    115     -16.8212      2.00000
    116     -16.8050      2.00000
    117     -16.8025      2.00000
    118     -16.7932      2.00000
    119     -16.7879      2.00000
    120     -16.7836      2.00000
    121     -16.7789      2.00000
    122     -16.7572      2.00000
    123     -16.7297      2.00000
    124     -16.7280      2.00000
    125     -16.7127      2.00000
    126     -16.7105      2.00000
    127     -16.6930      2.00000
    128     -16.6729      2.00000
    129     -16.6707      2.00000
    130     -16.6614      2.00000
    131     -16.6455      2.00000
    132     -16.6368      2.00000
    133     -16.6274      2.00000
    134     -16.6227      2.00000
    135     -16.6199      2.00000
    136     -16.6197      2.00000
    137     -16.6032      2.00000
    138     -16.5998      2.00000
    139     -15.5217      2.00000
    140     -15.4861      2.00000
    141     -15.4386      2.00000
    142     -15.4269      2.00000
    143     -15.4181      2.00000
    144     -15.4134      2.00000
    145     -15.3915      2.00000
    146     -15.3849      2.00000
    147     -15.3718      2.00000
    148     -15.3554      2.00000
    149     -15.3535      2.00000
    150     -15.3435      2.00000
    151     -15.3372      2.00000
    152     -15.3189      2.00000
    153     -15.3088      2.00000
    154     -15.3083      2.00000
    155     -15.3017      2.00000
    156     -15.2984      2.00000
    157     -15.2631      2.00000
    158     -15.2599      2.00000
    159     -15.2553      2.00000
    160     -15.2455      2.00000
    161     -15.2133      2.00000
    162     -15.2113      2.00000
    163     -15.2101      2.00000
    164     -15.2067      2.00000
    165     -15.2010      2.00000
    166     -15.1964      2.00000
    167     -15.1766      2.00000
    168     -15.1758      2.00000
    169     -15.1686      2.00000
    170     -15.1581      2.00000
    171     -15.1284      2.00000
    172     -15.1274      2.00000
    173     -15.1164      2.00000
    174     -15.1105      2.00000
    175     -15.1035      2.00000
    176     -15.0960      2.00000
    177     -15.0919      2.00000
    178     -15.0840      2.00000
    179     -15.0725      2.00000
    180     -15.0707      2.00000
    181     -15.0654      2.00000
    182     -15.0606      2.00000
    183     -15.0528      2.00000
    184     -15.0474      2.00000
    185     -15.0427      2.00000
    186     -15.0396      2.00000
    187     -15.0371      2.00000
    188     -15.0034      2.00000
    189     -14.9987      2.00000
    190     -14.9742      2.00000
    191     -14.9522      2.00000
    192     -14.9451      2.00000
    193     -14.9052      2.00000
    194     -14.7892      2.00000
    195     -14.7745      2.00000
    196     -14.6629      2.00000
    197     -14.6339      2.00000
    198     -14.5937      2.00000
    199      -5.1945      2.00000
    200      -5.1262      2.00000
    201      -5.0848      2.00000
    202      -5.0791      2.00000
    203      -5.0098      2.00000
    204      -5.0022      2.00000
    205      -4.9955      2.00000
    206      -4.9305      2.00000
    207      -4.9261      2.00000
    208      -4.9209      2.00000
    209      -4.9108      2.00000
    210      -4.9054      2.00000
    211      -4.8567      2.00000
    212      -4.8464      2.00000
    213      -4.8221      2.00000
    214      -4.7881      2.00000
    215      -4.7852      2.00000
    216      -4.7366      2.00000
    217      -3.3397      2.00000
    218      -3.2891      2.00000
    219      -3.2468      2.00000
    220      -3.2207      2.00000
    221      -3.1983      2.00000
    222      -3.1944      2.00000
    223      -3.1694      2.00000
    224      -3.0055      2.00000
    225      -2.9833      2.00000
    226      -2.9743      2.00000
    227      -2.9682      2.00000
    228      -2.9578      2.00000
    229      -2.9549      2.00000
    230      -2.9336      2.00000
    231      -2.8992      2.00000
    232      -2.8921      2.00000
    233      -2.8765      2.00000
    234      -2.8696      2.00000
    235      -2.8631      2.00000
    236      -2.8555      2.00000
    237      -2.8472      2.00000
    238      -2.8260      2.00000
    239      -2.8171      2.00000
    240      -2.8009      2.00000
    241      -2.7945      2.00000
    242      -2.7834      2.00000
    243      -2.7342      2.00000
    244      -2.6871      2.00000
    245      -2.6592      2.00000
    246      -2.6465      2.00000
    247      -2.6406      2.00000
    248      -2.6181      2.00000
    249      -2.6114      2.00000
    250      -2.6057      2.00000
    251      -2.5887      2.00000
    252      -2.5750      2.00000
    253      -2.5612      2.00000
    254      -2.5397      2.00000
    255      -2.4958      2.00000
    256      -2.4816      2.00000
    257      -2.4709      2.00000
    258      -2.4521      2.00000
    259      -2.4456      2.00000
    260      -2.4301      2.00000
    261      -2.4239      2.00000
    262      -2.4178      2.00000
    263      -2.3956      2.00000
    264      -2.3851      2.00000
    265      -2.3690      2.00000
    266      -2.3507      2.00000
    267      -2.3449      2.00000
    268      -2.3313      2.00000
    269      -2.3260      2.00000
    270      -2.3224      2.00000
    271      -2.2832      2.00000
    272      -2.2728      2.00000
    273      -2.2134      2.00000
    274      -2.0343      2.00000
    275      -1.8999      2.00000
    276      -1.7194      2.00000
    277      -1.0615      2.00000
    278      -1.0035      2.00000
    279      -0.9920      2.00000
    280      -0.9829      2.00000
    281      -0.9775      2.00000
    282      -0.9707      2.00000
    283      -0.9534      2.00000
    284      -0.8434      2.00000
    285      -0.8347      2.00000
    286      -0.8232      2.00000
    287      -0.7972      2.00000
    288      -0.7915      2.00000
    289      -0.7775      2.00000
    290      -0.7732      2.00000
    291      -0.7477      2.00000
    292      -0.6905      2.00000
    293      -0.6678      2.00000
    294      -0.6218      2.00000
    295      -0.6134      2.00000
    296      -0.5960      2.00000
    297      -0.5744      2.00000
    298      -0.5701      2.00000
    299      -0.5610      2.00000
    300      -0.5540      2.00000
    301      -0.5499      2.00000
    302      -0.5333      2.00000
    303      -0.5307      2.00000
    304      -0.4946      2.00000
    305      -0.4867      2.00000
    306      -0.4771      2.00000
    307      -0.4736      2.00000
    308      -0.4728      2.00000
    309      -0.4532      2.00000
    310      -0.4447      2.00000
    311      -0.4386      2.00000
    312      -0.4291      2.00000
    313      -0.4073      2.00000
    314      -0.4005      2.00000
    315      -0.3942      2.00000
    316      -0.3510      2.00000
    317      -0.3426      2.00000
    318      -0.3306      2.00000
    319      -0.3219      2.00000
    320      -0.3163      2.00000
    321      -0.3049      2.00000
    322      -0.3002      2.00000
    323      -0.2839      2.00000
    324      -0.2516      2.00000
    325      -0.2472      2.00000
    326      -0.2435      2.00000
    327      -0.2123      2.00000
    328      -0.1981      2.00000
    329      -0.1945      2.00000
    330      -0.1546      2.00000
    331      -0.1021      2.00000
    332      -0.0914      2.00000
    333      -0.0504      2.00000
    334      -0.0462      2.00000
    335      -0.0411      2.00000
    336      -0.0325      2.00000
    337       0.0261      2.00000
    338       0.0522      2.00000
    339       0.0601      2.00000
    340       0.0986      2.00000
    341       0.1105      2.00000
    342       0.1150      2.00000
    343       0.1489      2.00000
    344       0.1534      2.00000
    345       0.1640      2.00000
    346       0.1674      2.00000
    347       0.1756      2.00000
    348       0.1899      2.00000
    349       0.2115      2.00000
    350       0.2149      2.00000
    351       0.2213      2.00000
    352       0.2310      2.00000
    353       0.2696      2.00000
    354       0.3098      2.00000
    355       0.3195      2.00000
    356       0.3356      2.00000
    357       0.3374      2.00000
    358       0.4219      2.00000
    359       0.4306      2.00000
    360       0.4558      2.00000
    361       0.4858      2.00000
    362       0.4875      2.00000
    363       0.5044      2.00000
    364       0.5090      2.00000
    365       0.5194      2.00000
    366       0.5650      2.00000
    367       0.8348      2.00000
    368       0.8829      2.00000
    369       0.9133      2.00000
    370       0.9358      2.00000
    371       0.9438      2.00000
    372       0.9643      2.00000
    373       0.9991      2.00000
    374       1.0437      2.00000
    375       1.0512      2.00000
    376       1.0896      2.00000
    377       1.0945      2.00000
    378       1.1012      2.00000
    379       1.1356      2.00000
    380       1.1410      2.00000
    381       1.1600      2.00000
    382       1.1789      2.00000
    383       1.1842      2.00000
    384       1.1924      2.00000
    385       1.1953      2.00000
    386       1.2079      2.00000
    387       1.2231      2.00000
    388       1.2358      2.00000
    389       1.2432      2.00000
    390       1.2578      2.00000
    391       1.2622      2.00000
    392       1.2718      2.00000
    393       1.2864      2.00000
    394       1.2932      2.00000
    395       1.3009      2.00000
    396       1.3221      2.00000
    397       1.3426      2.00000
    398       1.3483      2.00000
    399       1.3523      2.00000
    400       1.3633      2.00000
    401       1.3803      2.00000
    402       1.3897      2.00000
    403       1.4103      2.00000
    404       1.4152      2.00000
    405       1.4391      2.00000
    406       1.4489      2.00000
    407       1.4675      2.00000
    408       1.4780      2.00000
    409       1.4861      2.00000
    410       1.4916      2.00000
    411       1.5064      2.00000
    412       1.5263      2.00000
    413       1.5381      2.00000
    414       1.5456      2.00000
    415       1.5522      2.00000
    416       1.5656      2.00000
    417       1.5774      2.00000
    418       1.5896      2.00000
    419       1.5929      2.00000
    420       1.6082      2.00000
    421       1.6126      2.00000
    422       1.6276      2.00000
    423       1.6350      2.00000
    424       1.6628      2.00000
    425       1.6715      2.00000
    426       1.7391      2.00000
    427       1.7683      2.00000
    428       1.7749      2.00000
    429       1.7914      2.00000
    430       1.7986      2.00000
    431       1.8019      2.00000
    432       1.8219      2.00000
    433       7.6697      0.00000
    434       8.0902      0.00000
    435       8.1179      0.00000
    436       8.1605      0.00000
    437       8.2598      0.00000
    438       8.4121      0.00000
    439       8.4366      0.00000
    440       8.4629      0.00000
    441       8.4714      0.00000
    442       8.4831      0.00000
    443       8.5052      0.00000
    444       8.5539      0.00000
    445       8.5634      0.00000
    446       8.6078      0.00000
    447       8.6269      0.00000
    448       8.6611      0.00000
    449       8.6691      0.00000
    450       8.7514      0.00000
    451       8.7645      0.00000
    452       8.7974      0.00000
    453       8.8315      0.00000
    454       8.8568      0.00000
    455       8.8723      0.00000
    456       8.8787      0.00000
    457       8.8877      0.00000
    458       8.8997      0.00000
    459       8.9189      0.00000
    460       8.9342      0.00000
    461       8.9479      0.00000
    462       8.9757      0.00000
    463       8.9904      0.00000
    464       8.9935      0.00000
    465       9.0172      0.00000
    466       9.0632      0.00000
    467       9.0759      0.00000
    468       9.0919      0.00000
    469       9.1245      0.00000
    470       9.1314      0.00000
    471       9.1421      0.00000
    472       9.1575      0.00000
    473       9.1735      0.00000
    474       9.1846      0.00000
    475       9.2068      0.00000
    476       9.2167      0.00000
    477       9.2406      0.00000
    478       9.2475      0.00000
    479       9.2673      0.00000
    480       9.2819      0.00000
    481       9.2898      0.00000
    482       9.3121      0.00000
    483       9.3286      0.00000
    484       9.3443      0.00000
    485       9.3545      0.00000
    486       9.3589      0.00000
    487       9.3629      0.00000
    488       9.3799      0.00000
    489       9.3828      0.00000
    490       9.3951      0.00000
    491       9.4110      0.00000
    492       9.4164      0.00000
    493       9.4257      0.00000
    494       9.4361      0.00000
    495       9.4458      0.00000
    496       9.4583      0.00000
    497       9.4615      0.00000
    498       9.4690      0.00000
    499       9.4719      0.00000
    500       9.4842      0.00000
    501       9.4986      0.00000
    502       9.5071      0.00000
    503       9.5115      0.00000
    504       9.5436      0.00000
    505       9.5661      0.00000
    506       9.5755      0.00000
    507       9.5882      0.00000
    508       9.6024      0.00000
    509       9.6408      0.00000
    510       9.6495      0.00000
    511       9.6667      0.00000
    512       9.6924      0.00000
    513       9.7155      0.00000
    514       9.7161      0.00000
    515       9.7425      0.00000
    516       9.7479      0.00000
    517       9.7598      0.00000
    518       9.7866      0.00000
    519       9.8199      0.00000
    520       9.8346      0.00000
    521       9.8429      0.00000
    522       9.8602      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
 12.375 -15.072   0.026  -0.067  -0.038  -0.032   0.085   0.048
-15.072  18.378  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.038   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.335
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.048  -0.062  -0.026   0.065  10.335   0.034  -0.087 -12.290
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.255   0.147  -0.042   0.112   0.064
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.035
 -0.097  -0.091   2.214  -0.047  -0.038   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.038   0.103   2.247  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.064   0.035  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.33070-16858.12179-15862.30023    21.59152   -29.19402    42.94197
  Hartree  5620.21308  5605.49193  6057.98319    10.85162   -17.61174     5.63578
  E(xc)   -4053.07431 -4053.23014 -4048.51524     0.06865    -0.02263     0.27232
  Local   -2051.49739 -2014.31401 -3380.20972   -31.43997    46.88164   -31.65454
  n-local -2179.95123 -2180.91996 -2195.74042    -0.13420    -0.27221    -0.67864
  augment  1163.80861  1164.40685  1164.30631    -0.00196     0.02735    -1.00207
  Kinetic 15122.63526 15133.68861 15059.53906    -0.38048     0.20631   -15.63830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.23555   -44.03739   -45.97594     0.55519     0.01470    -0.12349
  in kB     -46.19037   -43.06298   -44.95863     0.54290     0.01437    -0.12076
  external pressure =      -44.74 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
 -----------------------------------------------------------------------------------------------
   0.874E+02 0.356E+01 0.104E+03   -.103E+03 0.695E+01 -.132E+03   0.157E+02 -.105E+02 0.275E+02   -.598E-03 -.335E-03 0.209E-03
   0.811E+02 -.162E+01 0.951E+02   -.959E+02 0.128E+02 -.123E+03   0.148E+02 -.112E+02 0.281E+02   0.473E-03 0.579E-04 -.116E-03
   0.895E+02 0.474E+01 0.112E+03   -.106E+03 0.497E+01 -.139E+03   0.167E+02 -.972E+01 0.273E+02   0.162E-03 0.112E-03 -.236E-04
   -.861E+02 -.440E+01 -.113E+03   0.101E+03 -.631E+01 0.140E+03   -.153E+02 0.107E+02 -.276E+02   0.706E-03 0.831E-03 0.382E-03
   -.823E+02 0.214E+01 -.940E+02   0.973E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   0.770E-04 0.387E-03 0.272E-03
   -.840E+02 0.401E+00 -.995E+02   0.993E+02 -.113E+02 0.127E+03   -.153E+02 0.109E+02 -.276E+02   0.720E-03 -.234E-03 0.385E-04
   -.463E+02 0.772E+02 0.106E+03   0.466E+02 -.971E+02 -.133E+03   -.252E+00 0.199E+02 0.271E+02   0.187E-02 -.968E-03 0.646E-03
   -.390E+02 0.739E+02 0.867E+02   0.366E+02 -.930E+02 -.114E+03   0.238E+01 0.191E+02 0.273E+02   0.716E-03 -.471E-03 -.217E-03
   -.487E+02 0.765E+02 0.111E+03   0.488E+02 -.962E+02 -.138E+03   -.122E+00 0.196E+02 0.271E+02   0.562E-03 -.298E-03 0.371E-03
   0.450E+02 -.782E+02 -.116E+03   -.462E+02 0.984E+02 0.143E+03   0.116E+01 -.202E+02 -.270E+02   0.867E-04 -.457E-03 0.329E-03
   0.389E+02 -.741E+02 -.933E+02   -.367E+02 0.930E+02 0.121E+03   -.225E+01 -.189E+02 -.277E+02   -.178E-03 0.439E-03 -.357E-03
   0.419E+02 -.753E+02 -.953E+02   -.403E+02 0.947E+02 0.122E+03   -.163E+01 -.194E+02 -.271E+02   -.375E-03 0.443E-03 -.296E-03
   -.396E+02 -.787E+02 0.106E+03   0.561E+02 0.886E+02 -.134E+03   -.166E+02 -.985E+01 0.273E+02   -.324E-03 0.254E-02 0.978E-03
   -.434E+02 -.690E+02 0.839E+02   0.609E+02 0.763E+02 -.111E+03   -.175E+02 -.730E+01 0.272E+02   -.124E-03 0.271E-03 -.237E-03
   -.405E+02 -.798E+02 0.111E+03   0.573E+02 0.896E+02 -.138E+03   -.167E+02 -.980E+01 0.272E+02   -.467E-03 0.684E-03 0.282E-03
   0.385E+02 0.795E+02 -.116E+03   -.548E+02 -.900E+02 0.143E+03   0.163E+02 0.105E+02 -.273E+02   -.388E-03 -.788E-03 -.592E-03
   0.429E+02 0.701E+02 -.939E+02   -.602E+02 -.775E+02 0.122E+03   0.173E+02 0.741E+01 -.278E+02   -.142E-03 -.431E-03 -.561E-03
   0.429E+02 0.734E+02 -.945E+02   -.603E+02 -.816E+02 0.122E+03   0.174E+02 0.818E+01 -.272E+02   0.255E-03 -.136E-02 -.372E-03
   -.850E+02 0.230E+01 0.948E+02   0.103E+03 -.119E+02 -.121E+03   -.181E+02 0.957E+01 0.261E+02   -.962E-04 -.144E-03 0.163E-03
   -.106E+03 -.798E+01 0.103E+03   0.125E+03 -.593E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.646E-03 0.500E-04 0.421E-03
   -.981E+02 -.553E+01 0.105E+03   0.117E+03 -.300E+01 -.131E+03   -.187E+02 0.853E+01 0.264E+02   0.951E-05 -.567E-03 0.339E-03
   0.869E+02 -.802E-01 -.104E+03   -.105E+03 0.971E+01 0.130E+03   0.180E+02 -.962E+01 -.263E+02   0.218E-03 0.259E-03 0.549E-03
   0.106E+03 0.864E+01 -.107E+03   -.125E+03 -.469E+00 0.133E+03   0.191E+02 -.818E+01 -.264E+02   -.560E-03 -.575E-03 0.185E-03
   0.910E+02 0.145E+01 -.958E+02   -.108E+03 0.873E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.169E-03 0.194E-03 -.291E-03
   0.427E+02 -.732E+02 0.954E+02   -.421E+02 0.922E+02 -.123E+03   -.568E+00 -.190E+02 0.278E+02   0.180E-03 -.653E-03 0.389E-04
   0.595E+02 -.868E+02 0.104E+03   -.613E+02 0.107E+03 -.130E+03   0.186E+01 -.203E+02 0.265E+02   0.712E-03 -.307E-03 -.300E-03
   0.538E+02 -.807E+02 0.105E+03   -.549E+02 0.101E+03 -.132E+03   0.115E+01 -.200E+02 0.267E+02   0.371E-03 -.636E-03 -.552E-03
   -.455E+02 0.738E+02 -.102E+03   0.455E+02 -.933E+02 0.130E+03   -.204E-02 0.194E+02 -.275E+02   -.138E-02 0.113E-02 0.548E-03
   -.596E+02 0.867E+02 -.106E+03   0.613E+02 -.107E+03 0.133E+03   -.164E+01 0.203E+02 -.265E+02   -.247E-03 0.418E-03 0.214E-03
   -.470E+02 0.767E+02 -.966E+02   0.466E+02 -.964E+02 0.124E+03   0.380E+00 0.197E+02 -.273E+02   -.452E-03 0.557E-03 0.286E-03
   0.428E+02 0.779E+02 0.946E+02   -.602E+02 -.875E+02 -.122E+03   0.174E+02 0.960E+01 0.274E+02   -.422E-04 0.196E-03 -.283E-03
   0.458E+02 0.963E+02 0.104E+03   -.626E+02 -.108E+03 -.130E+03   0.168E+02 0.119E+02 0.264E+02   -.217E-04 0.261E-03 -.233E-03
   0.440E+02 0.882E+02 0.105E+03   -.610E+02 -.994E+02 -.131E+03   0.170E+02 0.112E+02 0.266E+02   -.365E-03 0.453E-03 -.485E-03
   -.423E+02 -.787E+02 -.101E+03   0.597E+02 0.887E+02 0.128E+03   -.174E+02 -.996E+01 -.271E+02   -.179E-03 -.174E-02 0.957E-03
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.119E+02 -.264E+02   0.314E-03 -.666E-03 0.434E-03
   -.437E+02 -.798E+02 -.965E+02   0.611E+02 0.893E+02 0.124E+03   -.174E+02 -.955E+01 -.271E+02   -.966E-04 -.685E-03 0.827E-04
   -.615E+02 -.283E+02 0.392E+01   0.870E+02 0.481E+02 -.458E+01   -.254E+02 -.198E+02 0.661E+00   -.705E-03 0.668E-03 0.806E-03
   -.658E+02 -.245E+02 -.649E+00   0.918E+02 0.434E+02 -.703E+00   -.261E+02 -.189E+02 0.135E+01   0.174E-04 -.185E-03 -.312E-03
   -.634E+02 -.253E+02 0.101E+02   0.891E+02 0.447E+02 -.106E+02   -.257E+02 -.194E+02 0.484E+00   0.707E-04 0.296E-03 -.516E-05
   0.585E+02 0.312E+02 -.119E+02   -.837E+02 -.514E+02 0.123E+02   0.252E+02 0.202E+02 -.439E+00   -.136E-03 0.487E-04 0.396E-03
   0.641E+02 0.219E+02 0.171E+01   -.899E+02 -.408E+02 -.780E+00   0.258E+02 0.189E+02 -.932E+00   0.231E-03 0.199E-03 0.117E-03
   0.642E+02 0.261E+02 -.315E+00   -.901E+02 -.455E+02 0.115E+01   0.259E+02 0.194E+02 -.838E+00   -.305E-03 -.294E-03 -.114E-03
   0.562E+02 -.447E+02 -.129E+01   -.860E+02 0.571E+02 0.124E+01   0.298E+02 -.124E+02 0.523E-01   -.250E-03 0.111E-03 0.454E-04
   0.515E+02 -.429E+02 -.901E+01   -.807E+02 0.559E+02 0.834E+01   0.293E+02 -.130E+02 0.676E+00   0.271E-03 0.977E-04 0.597E-03
   0.542E+02 -.429E+02 0.806E+01   -.838E+02 0.555E+02 -.829E+01   0.297E+02 -.126E+02 0.227E+00   -.310E-03 0.130E-03 0.344E-04
   -.560E+02 0.462E+02 -.890E+01   0.860E+02 -.582E+02 0.894E+01   -.300E+02 0.121E+02 -.408E-01   -.211E-03 -.341E-04 -.179E-03
   -.513E+02 0.459E+02 0.451E+01   0.806E+02 -.588E+02 -.388E+01   -.293E+02 0.129E+02 -.634E+00   -.274E-03 -.219E-03 -.490E-03
   -.532E+02 0.413E+02 0.468E+01   0.829E+02 -.540E+02 -.431E+01   -.297E+02 0.126E+02 -.374E+00   0.183E-03 -.552E-03 -.685E-03
   0.531E+01 0.665E+02 0.481E+00   -.146E+01 -.986E+02 -.926E+00   -.386E+01 0.321E+02 0.448E+00   -.341E-03 0.116E-03 0.166E-03
   0.158E+02 0.678E+02 -.783E+01   -.123E+02 -.994E+02 0.738E+01   -.355E+01 0.316E+02 0.445E+00   -.994E-04 0.967E-04 0.152E-03
   0.842E+01 0.670E+02 0.831E+01   -.443E+01 -.990E+02 -.864E+01   -.399E+01 0.320E+02 0.330E+00   0.356E-03 0.394E-03 0.628E-04
   -.387E+01 -.657E+02 -.954E+01   0.221E+00 0.979E+02 0.101E+02   0.364E+01 -.321E+02 -.539E+00   -.668E-03 -.556E-03 -.352E-03
   -.124E+02 -.660E+02 0.404E+01   0.888E+01 0.978E+02 -.325E+01   0.350E+01 -.318E+02 -.794E+00   0.122E-03 0.879E-04 0.709E-04
   -.110E+02 -.680E+02 0.383E+01   0.690E+01 0.999E+02 -.343E+01   0.406E+01 -.319E+02 -.395E+00   0.793E-03 -.950E-04 0.145E-03
   -.870E+02 0.138E+02 -.870E+01   0.115E+03 0.791E+00 0.102E+02   -.284E+02 -.146E+02 -.146E+01   -.113E-04 -.139E-03 -.534E-03
   -.859E+02 0.114E+02 -.203E+02   0.114E+03 0.329E+01 0.230E+02   -.285E+02 -.146E+02 -.268E+01   0.858E-04 -.353E-03 0.115E-02
   -.848E+02 0.119E+02 0.420E+01   0.113E+03 0.303E+01 -.392E+01   -.283E+02 -.149E+02 -.285E+00   -.109E-03 0.582E-03 -.502E-03
   0.896E+02 -.153E+02 0.265E+01   -.118E+03 0.108E+01 -.475E+01   0.287E+02 0.143E+02 0.210E+01   -.168E-03 -.171E-03 0.775E-03
   0.885E+02 -.125E+02 0.149E+02   -.117E+03 -.214E+01 -.171E+02   0.287E+02 0.146E+02 0.225E+01   0.657E-04 0.210E-03 -.125E-03
   0.846E+02 -.109E+02 0.137E+02   -.113E+03 -.409E+01 -.156E+02   0.283E+02 0.150E+02 0.197E+01   0.405E-03 -.526E-03 0.143E-02
   0.343E+02 -.751E+02 0.449E+01   -.615E+02 0.916E+02 -.489E+01   0.273E+02 -.166E+02 0.383E+00   -.655E-04 -.277E-03 -.266E-02
   0.323E+02 -.837E+02 -.134E+02   -.594E+02 0.101E+03 0.152E+02   0.271E+02 -.177E+02 -.178E+01   0.224E-04 0.334E-03 -.444E-03
   0.326E+02 -.790E+02 0.742E+01   -.597E+02 0.960E+02 -.756E+01   0.271E+02 -.170E+02 0.134E+00   0.113E-04 -.185E-03 -.280E-03
   -.352E+02 0.717E+02 -.172E+02   0.624E+02 -.879E+02 0.184E+02   -.273E+02 0.161E+02 -.118E+01   -.838E-04 -.550E-03 0.109E-03
   -.340E+02 0.826E+02 0.123E+02   0.610E+02 -.100E+03 -.143E+02   -.270E+02 0.176E+02 0.197E+01   0.276E-03 -.114E-03 0.599E-03
   -.322E+02 0.811E+02 0.708E+01   0.594E+02 -.984E+02 -.810E+01   -.272E+02 0.173E+02 0.102E+01   -.847E-03 -.258E-03 0.284E-03
   0.478E+02 0.670E+02 -.200E+01   -.486E+02 -.989E+02 0.212E+01   0.775E+00 0.319E+02 -.139E+00   -.247E-03 -.108E-03 -.123E-02
   0.560E+02 0.736E+02 -.152E+02   -.577E+02 -.106E+03 0.172E+02   0.175E+01 0.324E+02 -.202E+01   0.819E-05 -.369E-04 -.622E-03
   0.524E+02 0.678E+02 0.591E+01   -.536E+02 -.997E+02 -.581E+01   0.123E+01 0.319E+02 -.103E+00   -.679E-04 -.240E-03 -.728E-03
   -.435E+02 -.665E+02 -.571E+01   0.440E+02 0.983E+02 0.587E+01   -.430E+00 -.317E+02 -.164E+00   -.133E-04 -.146E-03 0.598E-03
   -.542E+02 -.709E+02 0.129E+02   0.558E+02 0.103E+03 -.150E+02   -.166E+01 -.322E+02 0.213E+01   -.152E-03 -.116E-03 0.363E-03
   -.540E+02 -.704E+02 0.101E+02   0.553E+02 0.103E+03 -.115E+02   -.133E+01 -.322E+02 0.139E+01   0.233E-03 0.304E-03 0.185E-03
   0.141E+02 0.108E+01 0.435E+02   -.236E+02 -.166E+01 -.754E+02   0.943E+01 0.576E+00 0.319E+02   0.244E-02 -.569E-03 0.395E-03
   -.287E+01 -.550E+00 -.508E+02   0.425E+01 0.663E+00 0.826E+02   -.138E+01 -.113E+00 -.319E+02   -.500E-03 0.195E-03 -.443E-03
   -.298E+00 -.112E+00 0.319E+02   0.203E+00 0.173E+00 -.648E+02   0.962E-01 -.617E-01 0.329E+02   -.252E-03 -.208E-03 0.946E-03
   -.302E+02 -.373E+01 -.432E+02   0.482E+02 0.504E+01 0.711E+02   -.179E+02 -.130E+01 -.279E+02   0.440E-03 0.411E-03 0.194E-02
   0.190E+00 0.560E-01 0.466E+02   -.307E+00 -.442E-01 -.789E+02   0.117E+00 -.124E-01 0.323E+02   -.110E-03 -.440E-04 -.177E-02
   0.136E+01 0.102E+00 0.369E+02   -.238E+01 -.172E+00 -.691E+02   0.101E+01 0.696E-01 0.322E+02   -.333E-03 0.508E-03 -.178E-02
   0.101E+03 0.488E+02 0.578E+01   -.990E+02 -.491E+02 -.587E+01   -.202E+01 0.332E+00 0.850E-01   0.145E-03 -.437E-03 0.411E-03
   0.108E+03 0.496E+02 -.239E+02   -.106E+03 -.507E+02 0.239E+02   -.188E+01 0.108E+01 0.322E-01   -.123E-03 -.143E-03 0.325E-03
   0.106E+03 0.493E+02 0.160E+02   -.104E+03 -.499E+02 -.158E+02   -.200E+01 0.618E+00 -.172E+00   0.192E-03 -.562E-04 0.426E-05
   -.954E+02 -.524E+02 -.196E+02   0.934E+02 0.524E+02 0.197E+02   0.200E+01 0.224E-01 -.114E+00   0.684E-03 0.106E-03 0.727E-03
   -.109E+03 -.526E+02 0.212E+02   0.107E+03 0.536E+02 -.210E+02   0.186E+01 -.994E+00 -.154E+00   0.942E-04 0.382E-04 -.211E-03
   -.106E+03 -.484E+02 0.101E+02   0.104E+03 0.492E+02 -.101E+02   0.193E+01 -.784E+00 0.669E-02   -.403E-03 0.899E-03 -.307E-03
   -.867E+02 0.692E+02 0.575E+01   0.863E+02 -.671E+02 -.575E+01   0.428E+00 -.206E+01 0.478E-02   0.154E-03 -.389E-03 -.520E-03
   -.100E+03 0.688E+02 -.280E+02   0.100E+03 -.667E+02 0.279E+02   0.503E-02 -.209E+01 0.895E-01   -.120E-03 0.229E-05 -.312E-04
   -.936E+02 0.685E+02 0.156E+02   0.932E+02 -.665E+02 -.155E+02   0.413E+00 -.205E+01 -.171E+00   -.279E-03 0.316E-04 -.313E-03
   0.871E+02 -.698E+02 -.225E+02   -.864E+02 0.677E+02 0.222E+02   -.655E+00 0.212E+01 0.359E+00   0.107E-03 0.520E-03 -.196E-03
   0.976E+02 -.702E+02 0.224E+02   -.976E+02 0.680E+02 -.222E+02   -.233E-01 0.216E+01 -.171E+00   -.291E-03 0.239E-04 -.538E-03
   0.975E+02 -.675E+02 0.127E+02   -.972E+02 0.655E+02 -.127E+02   -.323E+00 0.200E+01 -.497E-01   -.182E-03 0.159E-03 -.170E-03
   -.101E+02 -.112E+03 0.603E+01   0.866E+01 0.110E+03 -.627E+01   0.140E+01 0.151E+01 0.241E+00   0.411E-03 0.262E-03 0.910E-04
   -.138E+02 -.119E+03 -.260E+02   0.119E+02 0.118E+03 0.259E+02   0.187E+01 0.106E+01 0.109E+00   0.145E-04 0.298E-03 0.238E-03
   -.104E+02 -.117E+03 0.151E+02   0.888E+01 0.116E+03 -.150E+02   0.153E+01 0.143E+01 -.126E+00   0.238E-03 0.871E-05 0.124E-03
   0.755E+01 0.109E+03 -.190E+02   -.624E+01 -.107E+03 0.193E+02   -.131E+01 -.165E+01 -.319E+00   0.550E-03 -.444E-04 0.517E-03
   0.101E+02 0.121E+03 0.221E+02   -.830E+01 -.120E+03 -.219E+02   -.183E+01 -.112E+01 -.179E+00   0.509E-03 0.166E-03 -.259E-04
   0.113E+02 0.117E+03 0.118E+02   -.966E+01 -.115E+03 -.117E+02   -.162E+01 -.128E+01 -.837E-01   -.576E-03 -.513E-03 -.406E-03
   0.130E+02 0.562E+01 -.673E+02   -.126E+02 -.544E+01 0.675E+02   -.336E+00 -.183E+00 -.192E+00   -.220E-03 -.312E-03 0.244E-03
   -.944E+00 0.997E-01 -.334E+02   0.933E+00 -.864E-01 0.339E+02   0.123E-01 -.116E-01 -.449E+00   0.965E-05 -.195E-03 0.143E-03
   -.179E+01 -.866E+00 -.471E+02   0.177E+01 0.933E+00 0.474E+02   0.203E-01 -.666E-01 -.253E+00   -.205E-03 0.119E-02 0.429E-03
   0.351E+01 0.228E+01 0.290E+02   -.346E+01 -.243E+01 -.295E+02   -.566E-01 0.148E+00 0.452E+00   -.417E-03 0.333E-03 0.126E-03
   0.611E+00 -.102E+00 0.645E+02   -.607E+00 0.936E-01 -.647E+02   -.536E-02 0.748E-02 0.132E+00   -.182E-03 -.464E-03 0.484E-04
   -.640E+01 -.393E+01 0.546E+02   0.622E+01 0.382E+01 -.549E+02   0.177E+00 0.100E+00 0.310E+00   0.815E-03 -.470E-03 -.688E-03
   0.415E+01 0.703E+01 -.574E+02   -.407E+01 -.702E+01 0.576E+02   -.801E-01 -.125E-02 -.182E+00   -.159E-03 0.257E-03 -.390E-03
   0.636E+00 0.446E+01 -.500E+02   -.655E+00 -.442E+01 0.500E+02   0.228E-01 -.335E-01 -.310E-01   -.559E-04 0.315E-03 -.167E-04
   -.458E+00 0.112E+01 -.429E+02   0.446E+00 -.108E+01 0.431E+02   0.122E-01 -.395E-01 -.175E+00   0.368E-03 -.235E-03 -.654E-03
   -.659E+01 -.564E+01 0.420E+02   0.642E+01 0.570E+01 -.423E+02   0.171E+00 -.650E-01 0.256E+00   -.691E-03 -.832E-04 0.375E-03
   0.202E+01 -.114E+01 0.470E+02   -.198E+01 0.108E+01 -.469E+02   -.403E-01 0.599E-01 -.414E-01   -.238E-03 -.314E-03 0.343E-03
   -.180E+01 -.271E+01 0.596E+02   0.178E+01 0.270E+01 -.598E+02   0.185E-01 0.709E-02 0.140E+00   -.411E-04 0.108E-03 -.342E-03
   0.837E+01 0.405E+02 -.190E+01   -.929E+01 -.399E+02 0.187E+01   0.925E+00 -.594E+00 0.307E-01   -.205E-03 0.272E-04 0.130E-03
   0.986E+01 0.383E+02 -.809E+01   -.110E+02 -.375E+02 0.797E+01   0.117E+01 -.791E+00 0.115E+00   -.363E-04 -.173E-03 0.244E-03
   0.960E+01 0.409E+02 0.672E+01   -.107E+02 -.402E+02 -.655E+01   0.109E+01 -.684E+00 -.172E+00   0.137E-03 0.246E-03 -.155E-03
   -.710E+01 -.388E+02 -.414E+01   0.792E+01 0.383E+02 0.434E+01   -.821E+00 0.504E+00 -.197E+00   -.283E-04 -.748E-04 0.260E-03
   -.880E+01 -.397E+02 0.642E+01   0.985E+01 0.389E+02 -.628E+01   -.105E+01 0.792E+00 -.137E+00   0.177E-03 0.123E-03 0.109E-03
   -.997E+01 -.395E+02 0.532E+01   0.110E+02 0.389E+02 -.526E+01   -.103E+01 0.664E+00 -.676E-01   0.424E-03 -.403E-03 0.414E-03
   -.385E+02 -.109E+02 0.264E+01   0.385E+02 0.968E+01 -.252E+01   0.471E-02 0.127E+01 -.120E+00   -.631E-04 0.170E-03 -.116E-03
   -.404E+02 -.142E+02 -.848E+01   0.402E+02 0.130E+02 0.838E+01   0.207E+00 0.128E+01 0.105E+00   0.810E-04 0.202E-04 -.184E-03
   -.405E+02 -.115E+02 0.738E+01   0.404E+02 0.102E+02 -.721E+01   0.564E-01 0.131E+01 -.170E+00   0.581E-04 0.121E-03 0.740E-04
   0.360E+02 0.109E+02 -.108E+02   -.361E+02 -.950E+01 0.106E+02   0.112E+00 -.140E+01 0.146E+00   0.452E-04 -.376E-03 0.227E-03
   0.389E+02 0.116E+02 0.582E+01   -.388E+02 -.103E+02 -.566E+01   -.156E+00 -.135E+01 -.164E+00   0.224E-03 0.747E-04 -.225E-04
   0.408E+02 0.130E+02 0.466E+01   -.407E+02 -.118E+02 -.455E+01   -.125E+00 -.117E+01 -.109E+00   -.249E-03 -.142E-03 -.137E-03
   0.310E+02 -.296E+02 0.103E+01   -.299E+02 0.302E+02 -.897E+00   -.116E+01 -.585E+00 -.136E+00   -.240E-03 0.161E-03 0.209E-03
   0.309E+02 -.279E+02 -.994E+01   -.298E+02 0.283E+02 0.990E+01   -.119E+01 -.405E+00 0.402E-01   0.121E-03 -.898E-04 0.497E-04
   0.310E+02 -.292E+02 0.682E+01   -.298E+02 0.298E+02 -.669E+01   -.118E+01 -.608E+00 -.131E+00   -.233E-03 -.444E-05 -.147E-04
   -.295E+02 0.303E+02 -.851E+01   0.284E+02 -.311E+02 0.835E+01   0.116E+01 0.710E+00 0.166E+00   -.172E-03 -.152E-03 -.113E-03
   -.302E+02 0.280E+02 0.610E+01   0.290E+02 -.285E+02 -.594E+01   0.127E+01 0.536E+00 -.164E+00   -.151E-03 -.892E-04 -.203E-03
   -.306E+02 0.291E+02 0.584E+01   0.296E+02 -.295E+02 -.572E+01   0.104E+01 0.451E+00 -.117E+00   0.613E-04 -.222E-03 -.312E-03
   0.277E+02 0.738E+00 0.600E+02   -.320E+02 -.106E+01 -.665E+02   0.426E+01 0.324E+00 0.652E+01   0.630E-04 0.299E-04 0.785E-04
   -.238E+00 0.145E-01 -.695E+02   0.264E+00 -.167E-01 0.773E+02   -.265E-01 0.227E-02 -.789E+01   -.573E-05 0.521E-05 -.137E-03
   -.152E+01 -.812E-01 -.709E+02   0.176E+01 0.935E-01 0.788E+02   -.235E+00 -.124E-01 -.784E+01   -.113E-04 0.641E-05 -.126E-03
   -.158E+02 -.757E+00 -.683E+02   0.180E+02 0.902E+00 0.758E+02   -.223E+01 -.144E+00 -.745E+01   0.129E-03 -.161E-04 0.662E-04
   0.196E+01 -.167E-01 0.678E+02   -.229E+01 -.129E-02 -.756E+02   0.324E+00 0.172E-01 0.784E+01   -.118E-04 0.606E-05 -.825E-04
   -.302E+00 0.831E-01 -.758E+02   0.324E+00 -.981E-01 0.837E+02   -.204E-01 0.154E-01 -.786E+01   -.159E-05 -.141E-04 0.666E-04
 -----------------------------------------------------------------------------------------------
   0.630E+01 0.262E+00 -.517E+02   0.103E-12 0.966E-12 0.114E-12   -.630E+01 -.265E+00 0.517E+02   0.222E-02 -.293E-02 0.575E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93556      0.73249      0.42365        -0.002911     -0.002652      0.002835
      2.97297      0.74944      7.31228         0.004856      0.001770     -0.001313
      2.87350      0.69854     14.27595        -0.000649     -0.001224     -0.000271
      1.83605      7.53076      6.45055         0.004302      0.002751      0.002115
      1.80390      7.51573     13.35851        -0.000065      0.001002      0.000257
      1.83730      7.53084     20.26788         0.005234      0.000320      0.000579
      7.53842      2.10408      0.46710         0.016379     -0.008480      0.005734
      7.41526      2.18621      7.34724         0.000056     -0.002313      0.001017
      7.52511      2.12246     14.28282         0.006164     -0.002240      0.001797
     -2.79622      6.19321      6.38357         0.001545     -0.000576      0.000429
     -2.64162      6.08766     13.35583        -0.001615      0.004321     -0.000544
     -2.66270      6.10924     20.24550        -0.004826      0.005101     -0.001547
      3.94714      5.45109      0.46971        -0.003086      0.018147      0.006551
      3.94432      5.30654      7.35746        -0.000017      0.002557      0.002364
      3.94686      5.45057     14.28438        -0.001615      0.006182      0.003127
      0.84467      2.79075      6.38909        -0.000170     -0.002727     -0.002899
      0.83489      2.94219     13.35465         0.000439     -0.005760     -0.001790
      0.83832      2.91880     20.24241         0.000736     -0.007912     -0.001062
      2.00401      7.60488      3.95133        -0.001040     -0.000875      0.000899
      1.99401      7.62758     10.86661         0.003290      0.000706      0.000654
      2.00018      7.62818     17.77091        -0.002898     -0.004798     -0.001831
      2.81739      0.68073      2.92424         0.006237      0.006856      0.003807
      2.75201      0.63002      9.80672        -0.005126     -0.004134     -0.004545
      2.86711      0.70309     16.77897         0.002370      0.000697     -0.000410
     -2.71713      6.11896      3.88197         0.001793     -0.003455      0.001211
     -2.81706      6.17951     10.86228         0.006344     -0.004102     -0.002484
     -2.77551      6.14952     17.74749         0.003461     -0.002582     -0.002692
      7.52174      2.14832      2.97374        -0.011424      0.009304      0.003603
      7.58401      2.10670      9.83866        -0.002941      0.004069      0.000200
      7.50229      2.13925     16.78647        -0.004251      0.002791      0.000933
      0.82671      2.85765      3.88715        -0.000242      0.004537     -0.003270
      0.82656      2.73706     10.86135        -0.002059      0.004654     -0.003531
      0.83493      2.78379     17.74438        -0.000530      0.005347     -0.003493
      3.96071      5.43014      2.97525        -0.002444     -0.013983      0.005419
      3.95053      5.51355      9.84784         0.003262     -0.007215      0.000873
      3.96348      5.43052     16.78753        -0.001204     -0.004899      0.002690
     -0.84917      4.03257      1.68974        -0.003391      0.005000      0.002071
     -0.83158      4.02611      8.58331         0.003016     -0.000823     -0.002025
     -0.84661      4.02784     15.52463        -0.000328      0.002167      0.001169
      5.63674      4.24016      5.16691        -0.000810     -0.000768      0.001869
      5.61780      4.24695     12.10542         0.001074      0.001372      0.001487
      5.63120      4.23720     19.01096         0.000084      0.001981     -0.000809
      1.71437      5.51600      1.72696        -0.003539     -0.000349      0.004909
      1.71173      5.52262      8.61588        -0.000770      0.001051      0.002672
      1.71573      5.52824     15.54139        -0.001028     -0.000806      0.003111
      3.07813      2.77133      5.13692        -0.001788      0.000106     -0.003389
      3.06665      2.73573     12.08968        -0.000133      0.000278     -0.003334
      3.07532      2.76308     18.98548        -0.002812     -0.003153     -0.004394
     -0.86404      6.98866      1.68733        -0.004139     -0.001224      0.002493
     -0.87351      6.98573      8.58494         0.001543     -0.002557      0.000373
     -0.85994      6.99081     15.52882         0.002832      0.000356      0.000960
      5.67040      1.28987      5.17968        -0.005813     -0.001331     -0.001969
      5.64521      1.28655     12.10075         0.001576      0.000830     -0.001348
      5.63779      1.27994     19.00749         0.004910     -0.002842      0.002034
      5.03333      1.01840      1.76877         0.002491     -0.000662     -0.005835
      5.01481      1.02204      8.73305        -0.001805      0.000845      0.005286
      5.02484      1.03116     15.54103         0.000534      0.001109     -0.002761
     -0.24034      7.26672      5.07068         0.004899     -0.004059      0.004719
     -0.25668      7.25623     11.96428         0.002054      0.000723     -0.002242
     -0.23299      7.23718     18.89484        -0.001735      0.001418      0.008693
      6.14941      3.81099      1.68906        -0.000645     -0.000748     -0.017811
      6.15852      3.86340      8.71041         0.000190      0.001399     -0.007297
      6.14888      3.82970     15.52274         0.000594      0.000862     -0.005708
     -1.36394      4.47982      5.20739         0.000473     -0.002088      0.003307
     -1.37717      4.42462     11.97896         0.001381      0.000297      0.007381
     -1.36288      4.42419     18.92942        -0.002068     -0.001425      0.007255
      3.17471      3.40674      1.71598         0.001397      0.001563     -0.017054
      3.13553      3.38990      8.73648        -0.001853     -0.001109     -0.004077
      3.16360      3.40973     15.53547        -0.001325     -0.000057     -0.006124
      1.60266      4.86452      5.16952        -0.001453      0.001452      0.003481
      1.63428      4.86486     11.96946        -0.000364     -0.001196      0.002758
      1.63083      4.87934     18.90808        -0.001683     -0.000543      0.007081
      0.04229      0.00069      1.79519        -0.000641     -0.000311      0.007503
      4.75324      8.27040      8.21793        -0.001054     -0.000242      0.000192
      0.00360      0.00015     15.71281         0.000656     -0.000381      0.006071
      4.70592      8.26877      5.02676         0.008434      0.001293      0.008588
      0.00065     -0.00020     12.47832        -0.000542     -0.000563     -0.008799
     -4.75545      8.27296     19.28516        -0.000433      0.000296     -0.010106
      1.20972      2.11982      1.66362         0.000394      0.000207     -0.002985
      1.16678      2.03586      8.61824        -0.001115     -0.001603     -0.003502
      1.20515      2.08188     15.51351        -0.000596     -0.000549      0.000035
      3.58461      6.10697      5.21669        -0.000322      0.000197     -0.000484
      3.59363      6.23219     12.07653        -0.000719     -0.001436      0.000009
      3.59829      6.20872     18.98607        -0.000125     -0.002025      0.001392
      2.40193      8.26326      1.70031         0.004370     -0.000586      0.002375
      7.17977      0.01040      8.63313        -0.001389      0.000530      0.000940
      2.37641      8.26811     15.52063         0.000316     -0.000120      0.000033
      2.35693      0.00958      5.13742         0.006358      0.000633      0.003519
     -2.41920      8.27197     12.06392         0.001061     -0.000541     -0.001677
     -2.37240      8.26654     18.97235         0.000580      0.000666     -0.001062
      5.99375      6.15967      1.66978         0.001265     -0.002236     -0.000371
      5.94508      6.24318      8.62679        -0.000181      0.002143     -0.001200
     -3.56775      6.19062     15.51629        -0.001737     -0.000376      0.000294
     -1.21382      2.14204      5.20133        -0.002494     -0.002103      0.000682
     -1.17599      2.04298     12.07268        -0.000518      0.000183     -0.001312
     -1.18225      2.05694     18.97901        -0.000124      0.001413      0.000255
      0.03490      5.57267      6.88527        -0.000503     -0.001989      0.001028
      0.00637      5.51749     13.77716         0.001149      0.001517      0.001450
      0.01854      5.52405     20.69191        -0.002438      0.001451      0.004091
      4.77207      2.74412      6.91828        -0.003241     -0.001124     -0.003256
      4.77074      2.75233     13.80780        -0.002355     -0.001701     -0.003998
      4.76203      2.72677     20.71199        -0.000987     -0.002514     -0.004567
      4.80428      2.76114      3.45577         0.000438      0.004487     -0.005432
      4.78953      2.76920     10.40100         0.003698      0.004929     -0.000330
      4.78962      2.76309     17.27622         0.000510      0.000742     -0.002085
     -0.02321      5.50000      3.40836        -0.002397     -0.000088      0.003689
     -0.00909      5.50986     10.29686        -0.002163     -0.001906      0.002218
     -0.00730      5.50182     17.21501        -0.000990     -0.002159      0.004716
      3.67485      0.24711      1.70347         0.003826      0.004970     -0.002339
      3.66350      0.24653      8.61009         0.000166      0.001211      0.000813
      3.67156      0.24855     15.53215         0.000010      0.001683     -0.001223
      1.12167      8.02961      5.16105        -0.000676      0.000413     -0.001878
      1.09848      8.02571     12.07168         0.002331      0.002838     -0.000486
      1.11429      8.02334     18.98337         0.000168      0.000679     -0.001001
      7.51067      3.04279      1.70445        -0.000658     -0.000289      0.001197
      7.50054      3.06993      8.62263        -0.001314     -0.000098     -0.001092
      7.50365      3.04968     15.52959        -0.000747     -0.000399     -0.000614
     -2.73035      5.23885      5.16049        -0.001856     -0.001147      0.003168
     -2.72231      5.21355     12.07508         0.000034     -0.001204      0.001267
     -2.71322      5.20720     18.98168        -0.003463     -0.000605      0.002587
      3.16546      4.96993      1.72394         0.000823      0.001426      0.000247
      3.15055      4.94797      8.64415         0.001561     -0.001004      0.001254
      3.16306      4.97308     15.53880        -0.000452     -0.000824      0.000656
      1.62162      3.30065      5.14436         0.001352     -0.001807     -0.001368
      1.62402      3.30557     12.06700         0.001106     -0.000818     -0.001366
      1.62990      3.31871     18.96705         0.001037     -0.002520      0.000124
      4.17479      8.22881      4.20570         0.008705      0.002441      0.006606
     -4.77205      8.27190     13.45700        -0.000134      0.000151     -0.009485
      0.05044      0.00212     20.26504        -0.000917     -0.000016     -0.010383
      0.32153      0.01840      2.73347        -0.019918      0.000864      0.011037
      4.71248      8.26820      7.23813        -0.003639     -0.000706     -0.001903
     -4.76981      8.27062     16.69090         0.001569      0.000371      0.003921
 -----------------------------------------------------------------------------------
    total drift:                                0.004180     -0.005548     -0.008595


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63572864 eV

  energy  without entropy=     -934.63572864  energy(sigma->0) =     -934.63572864
 
 d Force = 0.1088683E-02[ 0.882E-03, 0.130E-02]  d Energy = 0.1098615E-02-0.993E-05
 d Force = 0.2776598E+00[ 0.277E+00, 0.278E+00]  d Ewald  = 0.2776615E+00-0.169E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.23555      0.55519     -0.12349
      0.55519    -44.03739      0.01470
     -0.12349      0.01470    -45.97594
  FORCES: max atom, RMS     0.022788    0.006518
  FORCE total and by dimension    0.074890    0.019918
  Stress total and by dimension   79.277510   47.235554
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.108E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.0195
 eigenvalue spectrum of G is  7.0195  7.0195


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


    WAVPRE:  cpu time    0.02: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61312.79 KBytes
  max/ min on nodes  :       5742.91       4784.13

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.76: real time   12.82


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.86: real time    1.87
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.95: real time    1.96

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1371510E-03  (-0.5540466E-02)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603947 magnetization 

 Broyden mixing:
  rms(total) = 0.42488E-02    rms(broyden)= 0.42117E-02
  rms(prec ) = 0.43328E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.30941972
  -Hartree energ DENC   =    -17283.66220166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55120864
  PAW double counting   =    101737.85753856  -101734.12953337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59086028
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63586544 eV

  energy without entropy =     -934.63586544  energy(sigma->0) =     -934.63586544


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1237819E-03  (-0.1382229E-03)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8604014 magnetization 

 Broyden mixing:
  rms(total) = 0.19606E-02    rms(broyden)= 0.19520E-02
  rms(prec ) = 0.20610E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9301
  0.9301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.30941972
  -Hartree energ DENC   =    -17283.65672456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55070131
  PAW double counting   =    101737.95076465  -101734.22289239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59582090
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63598922 eV

  energy without entropy =     -934.63598922  energy(sigma->0) =     -934.63598922


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5005
 total energy-change (2. order) : 0.1082546E-04  (-0.4474132E-05)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603625 magnetization 

 Broyden mixing:
  rms(total) = 0.12559E-02    rms(broyden)= 0.12549E-02
  rms(prec ) = 0.13272E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6610
  1.0413  2.2806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.30941972
  -Hartree energ DENC   =    -17283.66200546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55097259
  PAW double counting   =    101737.96254305  -101734.23455324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59091801
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63597839 eV

  energy without entropy =     -934.63597839  energy(sigma->0) =     -934.63597839


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.42: real time    0.43
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  3962
 total energy-change (2. order) : 0.2390239E-05  (-0.2595838E-05)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603179 magnetization 

 Broyden mixing:
  rms(total) = 0.36294E-03    rms(broyden)= 0.36232E-03
  rms(prec ) = 0.38310E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3636
  2.2486  0.9211  0.9211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.30941972
  -Hartree energ DENC   =    -17283.66626827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55111364
  PAW double counting   =    101737.95593682  -101734.22746922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58727165
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63597600 eV

  energy without entropy =     -934.63597600  energy(sigma->0) =     -934.63597600


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.49: real time    0.49
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    0.99

 eigenvalue-minimisations  :  2521
 total energy-change (2. order) : 0.5541951E-06  (-0.3741209E-07)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603179 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.30941972
  -Hartree energ DENC   =    -17283.66481666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55101001
  PAW double counting   =    101737.95316306  -101734.22463407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58868046
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63597545 eV

  energy without entropy =     -934.63597545  energy(sigma->0) =     -934.63597545


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




 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 -71.4988       2 -71.4744       3 -71.4847       4 -71.4988       5 -71.4762
       6 -71.4838       7 -71.5213       8 -71.5026       9 -71.4840      10 -71.5394
      11 -71.4674      12 -71.4917      13 -71.5063      14 -71.5296      15 -71.4804
      16 -71.5228      17 -71.4654      18 -71.4996      19 -71.5245      20 -71.4940
      21 -71.4862      22 -71.4933      23 -71.4896      24 -71.4538      25 -71.5115
      26 -71.4872      27 -71.4971      28 -71.4975      29 -71.5020      30 -71.4524
      31 -71.4964      32 -71.4820      33 -71.5029      34 -71.4824      35 -71.5110
      36 -71.4505      37 -71.7364      38 -71.7311      39 -71.7035      40 -71.7576
      41 -71.7273      42 -71.7043      43 -71.7232      44 -71.7511      45 -71.6991
      46 -71.7380      47 -71.7256      48 -71.7110      49 -71.7013      50 -71.7490
      51 -71.6971      52 -71.6975      53 -71.7282      54 -71.7116      55 -71.6973
      56 -71.7100      57 -71.6920      58 -71.6899      59 -71.6954      60 -71.6924
      61 -71.7329      62 -71.7020      63 -71.6927      64 -71.7777      65 -71.6935
      66 -71.6884      67 -71.7173      68 -71.7041      69 -71.6899      70 -71.7538
      71 -71.6890      72 -71.6891      73 -71.2634      74 -71.0300      75 -71.2192
      76 -71.3343      77 -71.0659      78 -71.1078      79 -44.6359      80 -44.6163
      81 -44.6018      82 -44.6954      83 -44.5959      84 -44.6091      85 -44.6800
      86 -44.6039      87 -44.6103      88 -44.7510      89 -44.6133      90 -44.5986
      91 -44.6090      92 -44.6303      93 -44.6020      94 -44.6379      95 -44.5956
      96 -44.6168      97 -44.8565      98 -44.9591      99 -44.9161     100 -44.9833
     101 -44.8285     102 -44.8463     103 -44.8464     104 -44.8433     105 -44.8710
     106 -44.8713     107 -44.8491     108 -44.7703     109 -86.5481     110 -86.5548
     111 -86.5284     112 -86.5560     113 -86.5450     114 -86.5407     115 -86.5669
     116 -86.5537     117 -86.5287     118 -86.5902     119 -86.5396     120 -86.5397
     121 -86.5539     122 -86.5676     123 -86.5273     124 -86.5720     125 -86.5382
     126 -86.5449     127 -36.2234     128 -35.7095     129 -35.7302     130 -36.0861
     131 -35.5937     132 -35.9729
 
 
 
 E-fermi :   2.0666     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0884      2.00000
      2     -36.0646      2.00000
      3     -36.0270      2.00000
      4     -35.9910      2.00000
      5     -35.9892      2.00000
      6     -35.9794      2.00000
      7     -35.9702      2.00000
      8     -35.9686      2.00000
      9     -35.9651      2.00000
     10     -35.9568      2.00000
     11     -35.9438      2.00000
     12     -35.8949      2.00000
     13     -35.8666      2.00000
     14     -35.8230      2.00000
     15     -35.8009      2.00000
     16     -35.7681      2.00000
     17     -35.7630      2.00000
     18     -35.7513      2.00000
     19     -35.7399      2.00000
     20     -35.7380      2.00000
     21     -35.7378      2.00000
     22     -35.7351      2.00000
     23     -35.7346      2.00000
     24     -35.7321      2.00000
     25     -35.7277      2.00000
     26     -35.7274      2.00000
     27     -35.7262      2.00000
     28     -35.7230      2.00000
     29     -35.7194      2.00000
     30     -35.7175      2.00000
     31     -18.3231      2.00000
     32     -18.2987      2.00000
     33     -18.2940      2.00000
     34     -18.2884      2.00000
     35     -18.2721      2.00000
     36     -18.2568      2.00000
     37     -18.2532      2.00000
     38     -18.2492      2.00000
     39     -18.2425      2.00000
     40     -18.2239      2.00000
     41     -18.2167      2.00000
     42     -18.1705      2.00000
     43     -18.1649      2.00000
     44     -18.1592      2.00000
     45     -18.1548      2.00000
     46     -18.1443      2.00000
     47     -18.0726      2.00000
     48     -18.0619      2.00000
     49     -17.5651      2.00000
     50     -17.4486      2.00000
     51     -17.4453      2.00000
     52     -17.3117      2.00000
     53     -17.2906      2.00000
     54     -17.2724      2.00000
     55     -17.2557      2.00000
     56     -17.2518      2.00000
     57     -17.2358      2.00000
     58     -17.2316      2.00000
     59     -17.2248      2.00000
     60     -17.2239      2.00000
     61     -17.2127      2.00000
     62     -17.1865      2.00000
     63     -17.1833      2.00000
     64     -17.1818      2.00000
     65     -17.1780      2.00000
     66     -17.1738      2.00000
     67     -17.1606      2.00000
     68     -17.1432      2.00000
     69     -17.1274      2.00000
     70     -17.1135      2.00000
     71     -17.1091      2.00000
     72     -17.1033      2.00000
     73     -17.0954      2.00000
     74     -17.0860      2.00000
     75     -17.0834      2.00000
     76     -17.0793      2.00000
     77     -17.0748      2.00000
     78     -17.0725      2.00000
     79     -17.0715      2.00000
     80     -17.0580      2.00000
     81     -17.0571      2.00000
     82     -17.0463      2.00000
     83     -17.0400      2.00000
     84     -17.0370      2.00000
     85     -17.0348      2.00000
     86     -17.0289      2.00000
     87     -17.0264      2.00000
     88     -17.0037      2.00000
     89     -16.9895      2.00000
     90     -16.9655      2.00000
     91     -16.9622      2.00000
     92     -16.9551      2.00000
     93     -16.9483      2.00000
     94     -16.9415      2.00000
     95     -16.9355      2.00000
     96     -16.9131      2.00000
     97     -16.9045      2.00000
     98     -16.8992      2.00000
     99     -16.8954      2.00000
    100     -16.8932      2.00000
    101     -16.8899      2.00000
    102     -16.8850      2.00000
    103     -16.8803      2.00000
    104     -16.8761      2.00000
    105     -16.8739      2.00000
    106     -16.8726      2.00000
    107     -16.8688      2.00000
    108     -16.8608      2.00000
    109     -16.8556      2.00000
    110     -16.8544      2.00000
    111     -16.8470      2.00000
    112     -16.8422      2.00000
    113     -16.8378      2.00000
    114     -16.8365      2.00000
    115     -16.8308      2.00000
    116     -16.8099      2.00000
    117     -16.8051      2.00000
    118     -16.7941      2.00000
    119     -16.7879      2.00000
    120     -16.7811      2.00000
    121     -16.7803      2.00000
    122     -16.7388      2.00000
    123     -16.7318      2.00000
    124     -16.7059      2.00000
    125     -16.6952      2.00000
    126     -16.6920      2.00000
    127     -16.6902      2.00000
    128     -16.6890      2.00000
    129     -16.6857      2.00000
    130     -16.6815      2.00000
    131     -16.6466      2.00000
    132     -16.6420      2.00000
    133     -16.6395      2.00000
    134     -16.6315      2.00000
    135     -16.6105      2.00000
    136     -16.6103      2.00000
    137     -16.5990      2.00000
    138     -16.5964      2.00000
    139     -15.5866      2.00000
    140     -15.4470      2.00000
    141     -15.4384      2.00000
    142     -15.4356      2.00000
    143     -15.4258      2.00000
    144     -15.3870      2.00000
    145     -15.3838      2.00000
    146     -15.3777      2.00000
    147     -15.3718      2.00000
    148     -15.3635      2.00000
    149     -15.3544      2.00000
    150     -15.3444      2.00000
    151     -15.3205      2.00000
    152     -15.3168      2.00000
    153     -15.3114      2.00000
    154     -15.3087      2.00000
    155     -15.2616      2.00000
    156     -15.2409      2.00000
    157     -15.2378      2.00000
    158     -15.2349      2.00000
    159     -15.2279      2.00000
    160     -15.2267      2.00000
    161     -15.2194      2.00000
    162     -15.2057      2.00000
    163     -15.2039      2.00000
    164     -15.1917      2.00000
    165     -15.1889      2.00000
    166     -15.1853      2.00000
    167     -15.1815      2.00000
    168     -15.1768      2.00000
    169     -15.1698      2.00000
    170     -15.1674      2.00000
    171     -15.1628      2.00000
    172     -15.1540      2.00000
    173     -15.1431      2.00000
    174     -15.1399      2.00000
    175     -15.1211      2.00000
    176     -15.0945      2.00000
    177     -15.0936      2.00000
    178     -15.0905      2.00000
    179     -15.0875      2.00000
    180     -15.0837      2.00000
    181     -15.0805      2.00000
    182     -15.0556      2.00000
    183     -15.0550      2.00000
    184     -15.0452      2.00000
    185     -15.0406      2.00000
    186     -15.0357      2.00000
    187     -15.0321      2.00000
    188     -15.0155      2.00000
    189     -15.0106      2.00000
    190     -14.9566      2.00000
    191     -14.9502      2.00000
    192     -14.9481      2.00000
    193     -14.9333      2.00000
    194     -14.8062      2.00000
    195     -14.7876      2.00000
    196     -14.6644      2.00000
    197     -14.6361      2.00000
    198     -14.5960      2.00000
    199      -5.3284      2.00000
    200      -5.1807      2.00000
    201      -5.1788      2.00000
    202      -5.0022      2.00000
    203      -4.9982      2.00000
    204      -4.9321      2.00000
    205      -4.9277      2.00000
    206      -4.9111      2.00000
    207      -4.9093      2.00000
    208      -4.9030      2.00000
    209      -4.8963      2.00000
    210      -4.8528      2.00000
    211      -4.8432      2.00000
    212      -4.8283      2.00000
    213      -4.8240      2.00000
    214      -4.8228      2.00000
    215      -4.8125      2.00000
    216      -4.8104      2.00000
    217      -3.2877      2.00000
    218      -3.1299      2.00000
    219      -3.0815      2.00000
    220      -3.0739      2.00000
    221      -3.0420      2.00000
    222      -3.0247      2.00000
    223      -3.0183      2.00000
    224      -3.0151      2.00000
    225      -3.0099      2.00000
    226      -2.9924      2.00000
    227      -2.9890      2.00000
    228      -2.9840      2.00000
    229      -2.9821      2.00000
    230      -2.9794      2.00000
    231      -2.9752      2.00000
    232      -2.9361      2.00000
    233      -2.9309      2.00000
    234      -2.9246      2.00000
    235      -2.8691      2.00000
    236      -2.8596      2.00000
    237      -2.8061      2.00000
    238      -2.7819      2.00000
    239      -2.7734      2.00000
    240      -2.7462      2.00000
    241      -2.7443      2.00000
    242      -2.7262      2.00000
    243      -2.6904      2.00000
    244      -2.6517      2.00000
    245      -2.6448      2.00000
    246      -2.6436      2.00000
    247      -2.6387      2.00000
    248      -2.6303      2.00000
    249      -2.6134      2.00000
    250      -2.6011      2.00000
    251      -2.5733      2.00000
    252      -2.5587      2.00000
    253      -2.5521      2.00000
    254      -2.5475      2.00000
    255      -2.5435      2.00000
    256      -2.5415      2.00000
    257      -2.5057      2.00000
    258      -2.4808      2.00000
    259      -2.4734      2.00000
    260      -2.4686      2.00000
    261      -2.4606      2.00000
    262      -2.4580      2.00000
    263      -2.4433      2.00000
    264      -2.4248      2.00000
    265      -2.4238      2.00000
    266      -2.4191      2.00000
    267      -2.4114      2.00000
    268      -2.4106      2.00000
    269      -2.4042      2.00000
    270      -2.3580      2.00000
    271      -2.3333      2.00000
    272      -2.3306      2.00000
    273      -2.3011      2.00000
    274      -2.0369      2.00000
    275      -1.9030      2.00000
    276      -1.7401      2.00000
    277      -1.1079      2.00000
    278      -1.0909      2.00000
    279      -1.0822      2.00000
    280      -1.0579      2.00000
    281      -1.0426      2.00000
    282      -1.0095      2.00000
    283      -0.8880      2.00000
    284      -0.8731      2.00000
    285      -0.8691      2.00000
    286      -0.8586      2.00000
    287      -0.7940      2.00000
    288      -0.7849      2.00000
    289      -0.7465      2.00000
    290      -0.7359      2.00000
    291      -0.7175      2.00000
    292      -0.6922      2.00000
    293      -0.6869      2.00000
    294      -0.6850      2.00000
    295      -0.6728      2.00000
    296      -0.6654      2.00000
    297      -0.6489      2.00000
    298      -0.6135      2.00000
    299      -0.5309      2.00000
    300      -0.5184      2.00000
    301      -0.5152      2.00000
    302      -0.5056      2.00000
    303      -0.5044      2.00000
    304      -0.4982      2.00000
    305      -0.4937      2.00000
    306      -0.4716      2.00000
    307      -0.4639      2.00000
    308      -0.4616      2.00000
    309      -0.4525      2.00000
    310      -0.4452      2.00000
    311      -0.4355      2.00000
    312      -0.4022      2.00000
    313      -0.3986      2.00000
    314      -0.3906      2.00000
    315      -0.3803      2.00000
    316      -0.3602      2.00000
    317      -0.3513      2.00000
    318      -0.3470      2.00000
    319      -0.3345      2.00000
    320      -0.3238      2.00000
    321      -0.3148      2.00000
    322      -0.2986      2.00000
    323      -0.2954      2.00000
    324      -0.2787      2.00000
    325      -0.2699      2.00000
    326      -0.2618      2.00000
    327      -0.2609      2.00000
    328      -0.2469      2.00000
    329      -0.0615      2.00000
    330      -0.0581      2.00000
    331       0.0077      2.00000
    332       0.0173      2.00000
    333       0.0392      2.00000
    334       0.0433      2.00000
    335       0.0465      2.00000
    336       0.0493      2.00000
    337       0.0522      2.00000
    338       0.0999      2.00000
    339       0.1049      2.00000
    340       0.1171      2.00000
    341       0.1230      2.00000
    342       0.1294      2.00000
    343       0.1373      2.00000
    344       0.1741      2.00000
    345       0.1840      2.00000
    346       0.1897      2.00000
    347       0.1918      2.00000
    348       0.1965      2.00000
    349       0.2042      2.00000
    350       0.2061      2.00000
    351       0.2391      2.00000
    352       0.2463      2.00000
    353       0.2560      2.00000
    354       0.2628      2.00000
    355       0.2764      2.00000
    356       0.2810      2.00000
    357       0.2922      2.00000
    358       0.2953      2.00000
    359       0.3755      2.00000
    360       0.3897      2.00000
    361       0.4083      2.00000
    362       0.4137      2.00000
    363       0.4220      2.00000
    364       0.4571      2.00000
    365       0.4723      2.00000
    366       0.6860      2.00000
    367       0.8720      2.00000
    368       0.8948      2.00000
    369       0.9254      2.00000
    370       0.9446      2.00000
    371       0.9504      2.00000
    372       0.9613      2.00000
    373       0.9813      2.00000
    374       0.9919      2.00000
    375       0.9936      2.00000
    376       0.9978      2.00000
    377       1.0266      2.00000
    378       1.0400      2.00000
    379       1.0644      2.00000
    380       1.1280      2.00000
    381       1.1318      2.00000
    382       1.1904      2.00000
    383       1.1972      2.00000
    384       1.2049      2.00000
    385       1.2413      2.00000
    386       1.2421      2.00000
    387       1.2495      2.00000
    388       1.2527      2.00000
    389       1.2567      2.00000
    390       1.2598      2.00000
    391       1.2673      2.00000
    392       1.2706      2.00000
    393       1.2967      2.00000
    394       1.3008      2.00000
    395       1.3078      2.00000
    396       1.3088      2.00000
    397       1.3216      2.00000
    398       1.3399      2.00000
    399       1.3625      2.00000
    400       1.3775      2.00000
    401       1.3838      2.00000
    402       1.3980      2.00000
    403       1.4092      2.00000
    404       1.4271      2.00000
    405       1.4304      2.00000
    406       1.4433      2.00000
    407       1.4576      2.00000
    408       1.4856      2.00000
    409       1.4906      2.00000
    410       1.5316      2.00000
    411       1.5380      2.00000
    412       1.5403      2.00000
    413       1.5692      2.00000
    414       1.5702      2.00000
    415       1.6324      2.00000
    416       1.6356      2.00000
    417       1.6456      2.00000
    418       1.6542      2.00000
    419       1.6590      2.00000
    420       1.6808      2.00000
    421       1.6880      2.00000
    422       1.6883      2.00000
    423       1.6985      2.00000
    424       1.7088      2.00000
    425       1.7179      2.00000
    426       1.7282      2.00000
    427       1.7373      2.00000
    428       1.7439      2.00000
    429       1.7675      2.00000
    430       1.7836      2.00000
    431       1.8019      2.00000
    432       1.8068      2.00000
    433       7.1166      0.00000
    434       7.7044      0.00000
    435       7.8081      0.00000
    436       8.1710      0.00000
    437       8.3835      0.00000
    438       8.4671      0.00000
    439       8.4943      0.00000
    440       8.5173      0.00000
    441       8.5373      0.00000
    442       8.5617      0.00000
    443       8.5648      0.00000
    444       8.5775      0.00000
    445       8.5857      0.00000
    446       8.5970      0.00000
    447       8.6352      0.00000
    448       8.6499      0.00000
    449       8.6715      0.00000
    450       8.6955      0.00000
    451       8.7220      0.00000
    452       8.7267      0.00000
    453       8.7349      0.00000
    454       8.7415      0.00000
    455       8.7856      0.00000
    456       8.8023      0.00000
    457       8.8890      0.00000
    458       8.9250      0.00000
    459       8.9335      0.00000
    460       8.9818      0.00000
    461       9.0177      0.00000
    462       9.0330      0.00000
    463       9.0360      0.00000
    464       9.0504      0.00000
    465       9.0551      0.00000
    466       9.0637      0.00000
    467       9.0751      0.00000
    468       9.0825      0.00000
    469       9.0904      0.00000
    470       9.1271      0.00000
    471       9.1377      0.00000
    472       9.1597      0.00000
    473       9.1915      0.00000
    474       9.2013      0.00000
    475       9.2196      0.00000
    476       9.2356      0.00000
    477       9.2425      0.00000
    478       9.2447      0.00000
    479       9.2583      0.00000
    480       9.2601      0.00000
    481       9.2646      0.00000
    482       9.2795      0.00000
    483       9.2849      0.00000
    484       9.2955      0.00000
    485       9.3263      0.00000
    486       9.3381      0.00000
    487       9.3574      0.00000
    488       9.3714      0.00000
    489       9.3811      0.00000
    490       9.4690      0.00000
    491       9.4928      0.00000
    492       9.5004      0.00000
    493       9.5066      0.00000
    494       9.5223      0.00000
    495       9.5266      0.00000
    496       9.5353      0.00000
    497       9.5398      0.00000
    498       9.5498      0.00000
    499       9.5556      0.00000
    500       9.5661      0.00000
    501       9.5714      0.00000
    502       9.5781      0.00000
    503       9.5898      0.00000
    504       9.5949      0.00000
    505       9.6091      0.00000
    506       9.6147      0.00000
    507       9.6342      0.00000
    508       9.6465      0.00000
    509       9.6612      0.00000
    510       9.6673      0.00000
    511       9.6752      0.00000
    512       9.6773      0.00000
    513       9.6953      0.00000
    514       9.6986      0.00000
    515       9.7063      0.00000
    516       9.7268      0.00000
    517       9.7378      0.00000
    518       9.7459      0.00000
    519       9.7863      0.00000
    520       9.7995      0.00000
    521       9.8028      0.00000
    522       9.8205      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0884      2.00000
      2     -36.0646      2.00000
      3     -36.0270      2.00000
      4     -35.9910      2.00000
      5     -35.9892      2.00000
      6     -35.9794      2.00000
      7     -35.9702      2.00000
      8     -35.9686      2.00000
      9     -35.9651      2.00000
     10     -35.9568      2.00000
     11     -35.9438      2.00000
     12     -35.8949      2.00000
     13     -35.8666      2.00000
     14     -35.8230      2.00000
     15     -35.8009      2.00000
     16     -35.7681      2.00000
     17     -35.7630      2.00000
     18     -35.7513      2.00000
     19     -35.7400      2.00000
     20     -35.7380      2.00000
     21     -35.7378      2.00000
     22     -35.7351      2.00000
     23     -35.7346      2.00000
     24     -35.7321      2.00000
     25     -35.7277      2.00000
     26     -35.7274      2.00000
     27     -35.7262      2.00000
     28     -35.7230      2.00000
     29     -35.7194      2.00000
     30     -35.7175      2.00000
     31     -18.3196      2.00000
     32     -18.3036      2.00000
     33     -18.2924      2.00000
     34     -18.2889      2.00000
     35     -18.2810      2.00000
     36     -18.2780      2.00000
     37     -18.2586      2.00000
     38     -18.2483      2.00000
     39     -18.2338      2.00000
     40     -18.2259      2.00000
     41     -18.2173      2.00000
     42     -18.2057      2.00000
     43     -18.1635      2.00000
     44     -18.1622      2.00000
     45     -18.1271      2.00000
     46     -18.1225      2.00000
     47     -18.1159      2.00000
     48     -18.0242      2.00000
     49     -17.4198      2.00000
     50     -17.3959      2.00000
     51     -17.3684      2.00000
     52     -17.3657      2.00000
     53     -17.3488      2.00000
     54     -17.3426      2.00000
     55     -17.2814      2.00000
     56     -17.2535      2.00000
     57     -17.2430      2.00000
     58     -17.2275      2.00000
     59     -17.2238      2.00000
     60     -17.2227      2.00000
     61     -17.2101      2.00000
     62     -17.2024      2.00000
     63     -17.1937      2.00000
     64     -17.1804      2.00000
     65     -17.1720      2.00000
     66     -17.1618      2.00000
     67     -17.1550      2.00000
     68     -17.1490      2.00000
     69     -17.1410      2.00000
     70     -17.1312      2.00000
     71     -17.1232      2.00000
     72     -17.1206      2.00000
     73     -17.1114      2.00000
     74     -17.1078      2.00000
     75     -17.1016      2.00000
     76     -17.0892      2.00000
     77     -17.0778      2.00000
     78     -17.0580      2.00000
     79     -17.0569      2.00000
     80     -17.0526      2.00000
     81     -17.0456      2.00000
     82     -17.0424      2.00000
     83     -17.0374      2.00000
     84     -17.0353      2.00000
     85     -17.0183      2.00000
     86     -17.0161      2.00000
     87     -17.0031      2.00000
     88     -16.9941      2.00000
     89     -16.9892      2.00000
     90     -16.9749      2.00000
     91     -16.9641      2.00000
     92     -16.9512      2.00000
     93     -16.9394      2.00000
     94     -16.9363      2.00000
     95     -16.9234      2.00000
     96     -16.9210      2.00000
     97     -16.9146      2.00000
     98     -16.9093      2.00000
     99     -16.9010      2.00000
    100     -16.8966      2.00000
    101     -16.8896      2.00000
    102     -16.8869      2.00000
    103     -16.8862      2.00000
    104     -16.8856      2.00000
    105     -16.8702      2.00000
    106     -16.8668      2.00000
    107     -16.8629      2.00000
    108     -16.8607      2.00000
    109     -16.8581      2.00000
    110     -16.8512      2.00000
    111     -16.8449      2.00000
    112     -16.8417      2.00000
    113     -16.8349      2.00000
    114     -16.8279      2.00000
    115     -16.8251      2.00000
    116     -16.8053      2.00000
    117     -16.7973      2.00000
    118     -16.7949      2.00000
    119     -16.7892      2.00000
    120     -16.7841      2.00000
    121     -16.7822      2.00000
    122     -16.7636      2.00000
    123     -16.7404      2.00000
    124     -16.7310      2.00000
    125     -16.7163      2.00000
    126     -16.7109      2.00000
    127     -16.6884      2.00000
    128     -16.6782      2.00000
    129     -16.6611      2.00000
    130     -16.6586      2.00000
    131     -16.6443      2.00000
    132     -16.6357      2.00000
    133     -16.6261      2.00000
    134     -16.6249      2.00000
    135     -16.6203      2.00000
    136     -16.6190      2.00000
    137     -16.6020      2.00000
    138     -16.6003      2.00000
    139     -15.5173      2.00000
    140     -15.4817      2.00000
    141     -15.4310      2.00000
    142     -15.4251      2.00000
    143     -15.4199      2.00000
    144     -15.4175      2.00000
    145     -15.3847      2.00000
    146     -15.3828      2.00000
    147     -15.3718      2.00000
    148     -15.3536      2.00000
    149     -15.3496      2.00000
    150     -15.3438      2.00000
    151     -15.3420      2.00000
    152     -15.3260      2.00000
    153     -15.3156      2.00000
    154     -15.3101      2.00000
    155     -15.3061      2.00000
    156     -15.3017      2.00000
    157     -15.2616      2.00000
    158     -15.2571      2.00000
    159     -15.2524      2.00000
    160     -15.2510      2.00000
    161     -15.2184      2.00000
    162     -15.2162      2.00000
    163     -15.2087      2.00000
    164     -15.2059      2.00000
    165     -15.2004      2.00000
    166     -15.1948      2.00000
    167     -15.1799      2.00000
    168     -15.1762      2.00000
    169     -15.1663      2.00000
    170     -15.1618      2.00000
    171     -15.1335      2.00000
    172     -15.1251      2.00000
    173     -15.1153      2.00000
    174     -15.1102      2.00000
    175     -15.1050      2.00000
    176     -15.0900      2.00000
    177     -15.0836      2.00000
    178     -15.0787      2.00000
    179     -15.0739      2.00000
    180     -15.0678      2.00000
    181     -15.0653      2.00000
    182     -15.0624      2.00000
    183     -15.0573      2.00000
    184     -15.0492      2.00000
    185     -15.0457      2.00000
    186     -15.0394      2.00000
    187     -15.0366      2.00000
    188     -15.0021      2.00000
    189     -14.9970      2.00000
    190     -14.9728      2.00000
    191     -14.9523      2.00000
    192     -14.9458      2.00000
    193     -14.9040      2.00000
    194     -14.7892      2.00000
    195     -14.7756      2.00000
    196     -14.6636      2.00000
    197     -14.6343      2.00000
    198     -14.5934      2.00000
    199      -5.1922      2.00000
    200      -5.1262      2.00000
    201      -5.0830      2.00000
    202      -5.0761      2.00000
    203      -5.0095      2.00000
    204      -5.0045      2.00000
    205      -4.9956      2.00000
    206      -4.9346      2.00000
    207      -4.9278      2.00000
    208      -4.9224      2.00000
    209      -4.9179      2.00000
    210      -4.9028      2.00000
    211      -4.8446      2.00000
    212      -4.8444      2.00000
    213      -4.8227      2.00000
    214      -4.7906      2.00000
    215      -4.7869      2.00000
    216      -4.7378      2.00000
    217      -3.3121      2.00000
    218      -3.2656      2.00000
    219      -3.2512      2.00000
    220      -3.2212      2.00000
    221      -3.2100      2.00000
    222      -3.1928      2.00000
    223      -3.1885      2.00000
    224      -3.0147      2.00000
    225      -2.9976      2.00000
    226      -2.9808      2.00000
    227      -2.9701      2.00000
    228      -2.9617      2.00000
    229      -2.9524      2.00000
    230      -2.9355      2.00000
    231      -2.8929      2.00000
    232      -2.8849      2.00000
    233      -2.8754      2.00000
    234      -2.8653      2.00000
    235      -2.8631      2.00000
    236      -2.8509      2.00000
    237      -2.8437      2.00000
    238      -2.8210      2.00000
    239      -2.8103      2.00000
    240      -2.8005      2.00000
    241      -2.7909      2.00000
    242      -2.7876      2.00000
    243      -2.7389      2.00000
    244      -2.7218      2.00000
    245      -2.6673      2.00000
    246      -2.6478      2.00000
    247      -2.6410      2.00000
    248      -2.6185      2.00000
    249      -2.6146      2.00000
    250      -2.6124      2.00000
    251      -2.5888      2.00000
    252      -2.5778      2.00000
    253      -2.5594      2.00000
    254      -2.5361      2.00000
    255      -2.4874      2.00000
    256      -2.4708      2.00000
    257      -2.4560      2.00000
    258      -2.4495      2.00000
    259      -2.4438      2.00000
    260      -2.4333      2.00000
    261      -2.4287      2.00000
    262      -2.4173      2.00000
    263      -2.4153      2.00000
    264      -2.3793      2.00000
    265      -2.3708      2.00000
    266      -2.3523      2.00000
    267      -2.3393      2.00000
    268      -2.3351      2.00000
    269      -2.3284      2.00000
    270      -2.3192      2.00000
    271      -2.2824      2.00000
    272      -2.2583      2.00000
    273      -2.2181      2.00000
    274      -2.0370      2.00000
    275      -1.8981      2.00000
    276      -1.7175      2.00000
    277      -1.0568      2.00000
    278      -0.9887      2.00000
    279      -0.9828      2.00000
    280      -0.9823      2.00000
    281      -0.9774      2.00000
    282      -0.9677      2.00000
    283      -0.9484      2.00000
    284      -0.8413      2.00000
    285      -0.8403      2.00000
    286      -0.8251      2.00000
    287      -0.8001      2.00000
    288      -0.7947      2.00000
    289      -0.7886      2.00000
    290      -0.7758      2.00000
    291      -0.7543      2.00000
    292      -0.6702      2.00000
    293      -0.6670      2.00000
    294      -0.6180      2.00000
    295      -0.6128      2.00000
    296      -0.5863      2.00000
    297      -0.5738      2.00000
    298      -0.5715      2.00000
    299      -0.5556      2.00000
    300      -0.5526      2.00000
    301      -0.5521      2.00000
    302      -0.5493      2.00000
    303      -0.5334      2.00000
    304      -0.4943      2.00000
    305      -0.4906      2.00000
    306      -0.4817      2.00000
    307      -0.4739      2.00000
    308      -0.4698      2.00000
    309      -0.4572      2.00000
    310      -0.4500      2.00000
    311      -0.4451      2.00000
    312      -0.4388      2.00000
    313      -0.4051      2.00000
    314      -0.3942      2.00000
    315      -0.3912      2.00000
    316      -0.3540      2.00000
    317      -0.3473      2.00000
    318      -0.3274      2.00000
    319      -0.3234      2.00000
    320      -0.3145      2.00000
    321      -0.3078      2.00000
    322      -0.2970      2.00000
    323      -0.2752      2.00000
    324      -0.2538      2.00000
    325      -0.2482      2.00000
    326      -0.2457      2.00000
    327      -0.2157      2.00000
    328      -0.1946      2.00000
    329      -0.1905      2.00000
    330      -0.1477      2.00000
    331      -0.1061      2.00000
    332      -0.0895      2.00000
    333      -0.0534      2.00000
    334      -0.0512      2.00000
    335      -0.0394      2.00000
    336      -0.0337      2.00000
    337       0.0328      2.00000
    338       0.0486      2.00000
    339       0.0684      2.00000
    340       0.0935      2.00000
    341       0.1039      2.00000
    342       0.1072      2.00000
    343       0.1412      2.00000
    344       0.1449      2.00000
    345       0.1598      2.00000
    346       0.1724      2.00000
    347       0.1743      2.00000
    348       0.1877      2.00000
    349       0.2132      2.00000
    350       0.2171      2.00000
    351       0.2295      2.00000
    352       0.2345      2.00000
    353       0.2787      2.00000
    354       0.3067      2.00000
    355       0.3223      2.00000
    356       0.3303      2.00000
    357       0.3344      2.00000
    358       0.4245      2.00000
    359       0.4321      2.00000
    360       0.4468      2.00000
    361       0.4813      2.00000
    362       0.4875      2.00000
    363       0.5014      2.00000
    364       0.5087      2.00000
    365       0.5193      2.00000
    366       0.5705      2.00000
    367       0.8389      2.00000
    368       0.8854      2.00000
    369       0.9092      2.00000
    370       0.9301      2.00000
    371       0.9452      2.00000
    372       0.9694      2.00000
    373       1.0062      2.00000
    374       1.0341      2.00000
    375       1.0507      2.00000
    376       1.0862      2.00000
    377       1.0963      2.00000
    378       1.0978      2.00000
    379       1.1235      2.00000
    380       1.1402      2.00000
    381       1.1598      2.00000
    382       1.1723      2.00000
    383       1.1829      2.00000
    384       1.1997      2.00000
    385       1.2078      2.00000
    386       1.2123      2.00000
    387       1.2257      2.00000
    388       1.2329      2.00000
    389       1.2462      2.00000
    390       1.2614      2.00000
    391       1.2668      2.00000
    392       1.2778      2.00000
    393       1.2917      2.00000
    394       1.3063      2.00000
    395       1.3151      2.00000
    396       1.3214      2.00000
    397       1.3440      2.00000
    398       1.3475      2.00000
    399       1.3553      2.00000
    400       1.3687      2.00000
    401       1.3784      2.00000
    402       1.3840      2.00000
    403       1.4076      2.00000
    404       1.4165      2.00000
    405       1.4355      2.00000
    406       1.4431      2.00000
    407       1.4678      2.00000
    408       1.4759      2.00000
    409       1.4829      2.00000
    410       1.4925      2.00000
    411       1.5043      2.00000
    412       1.5184      2.00000
    413       1.5396      2.00000
    414       1.5455      2.00000
    415       1.5549      2.00000
    416       1.5643      2.00000
    417       1.5769      2.00000
    418       1.5814      2.00000
    419       1.5868      2.00000
    420       1.6003      2.00000
    421       1.6143      2.00000
    422       1.6337      2.00000
    423       1.6360      2.00000
    424       1.6721      2.00000
    425       1.6741      2.00000
    426       1.7352      2.00000
    427       1.7656      2.00000
    428       1.7758      2.00000
    429       1.7913      2.00000
    430       1.7968      2.00000
    431       1.8054      2.00000
    432       1.8215      2.00000
    433       7.6707      0.00000
    434       8.0979      0.00000
    435       8.1079      0.00000
    436       8.1515      0.00000
    437       8.2597      0.00000
    438       8.4184      0.00000
    439       8.4340      0.00000
    440       8.4524      0.00000
    441       8.4659      0.00000
    442       8.4906      0.00000
    443       8.5125      0.00000
    444       8.5599      0.00000
    445       8.5683      0.00000
    446       8.6109      0.00000
    447       8.6299      0.00000
    448       8.6554      0.00000
    449       8.6970      0.00000
    450       8.7497      0.00000
    451       8.7742      0.00000
    452       8.7852      0.00000
    453       8.8133      0.00000
    454       8.8467      0.00000
    455       8.8679      0.00000
    456       8.8732      0.00000
    457       8.8809      0.00000
    458       8.9005      0.00000
    459       8.9134      0.00000
    460       8.9438      0.00000
    461       8.9490      0.00000
    462       8.9798      0.00000
    463       8.9905      0.00000
    464       8.9934      0.00000
    465       9.0074      0.00000
    466       9.0528      0.00000
    467       9.0750      0.00000
    468       9.0923      0.00000
    469       9.1277      0.00000
    470       9.1360      0.00000
    471       9.1407      0.00000
    472       9.1558      0.00000
    473       9.1674      0.00000
    474       9.1966      0.00000
    475       9.2192      0.00000
    476       9.2254      0.00000
    477       9.2418      0.00000
    478       9.2548      0.00000
    479       9.2680      0.00000
    480       9.2764      0.00000
    481       9.3093      0.00000
    482       9.3180      0.00000
    483       9.3312      0.00000
    484       9.3451      0.00000
    485       9.3485      0.00000
    486       9.3564      0.00000
    487       9.3680      0.00000
    488       9.3773      0.00000
    489       9.3841      0.00000
    490       9.3946      0.00000
    491       9.4078      0.00000
    492       9.4142      0.00000
    493       9.4153      0.00000
    494       9.4315      0.00000
    495       9.4426      0.00000
    496       9.4466      0.00000
    497       9.4605      0.00000
    498       9.4667      0.00000
    499       9.4753      0.00000
    500       9.4841      0.00000
    501       9.4967      0.00000
    502       9.5145      0.00000
    503       9.5212      0.00000
    504       9.5349      0.00000
    505       9.5602      0.00000
    506       9.5893      0.00000
    507       9.5937      0.00000
    508       9.5988      0.00000
    509       9.6448      0.00000
    510       9.6464      0.00000
    511       9.6681      0.00000
    512       9.6807      0.00000
    513       9.7048      0.00000
    514       9.7205      0.00000
    515       9.7355      0.00000
    516       9.7491      0.00000
    517       9.7556      0.00000
    518       9.7992      0.00000
    519       9.8083      0.00000
    520       9.8312      0.00000
    521       9.8360      0.00000
    522       9.8696      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0884      2.00000
      2     -36.0646      2.00000
      3     -36.0270      2.00000
      4     -35.9910      2.00000
      5     -35.9892      2.00000
      6     -35.9794      2.00000
      7     -35.9702      2.00000
      8     -35.9686      2.00000
      9     -35.9651      2.00000
     10     -35.9568      2.00000
     11     -35.9438      2.00000
     12     -35.8949      2.00000
     13     -35.8666      2.00000
     14     -35.8230      2.00000
     15     -35.8009      2.00000
     16     -35.7681      2.00000
     17     -35.7630      2.00000
     18     -35.7513      2.00000
     19     -35.7400      2.00000
     20     -35.7380      2.00000
     21     -35.7378      2.00000
     22     -35.7351      2.00000
     23     -35.7346      2.00000
     24     -35.7321      2.00000
     25     -35.7277      2.00000
     26     -35.7274      2.00000
     27     -35.7261      2.00000
     28     -35.7230      2.00000
     29     -35.7194      2.00000
     30     -35.7175      2.00000
     31     -18.3235      2.00000
     32     -18.3084      2.00000
     33     -18.2985      2.00000
     34     -18.2910      2.00000
     35     -18.2827      2.00000
     36     -18.2764      2.00000
     37     -18.2606      2.00000
     38     -18.2446      2.00000
     39     -18.2269      2.00000
     40     -18.2166      2.00000
     41     -18.2045      2.00000
     42     -18.2038      2.00000
     43     -18.1640      2.00000
     44     -18.1543      2.00000
     45     -18.1341      2.00000
     46     -18.1306      2.00000
     47     -18.1151      2.00000
     48     -18.0332      2.00000
     49     -17.4151      2.00000
     50     -17.4015      2.00000
     51     -17.3702      2.00000
     52     -17.3648      2.00000
     53     -17.3496      2.00000
     54     -17.3469      2.00000
     55     -17.2769      2.00000
     56     -17.2528      2.00000
     57     -17.2451      2.00000
     58     -17.2287      2.00000
     59     -17.2241      2.00000
     60     -17.2181      2.00000
     61     -17.2116      2.00000
     62     -17.2003      2.00000
     63     -17.1947      2.00000
     64     -17.1800      2.00000
     65     -17.1741      2.00000
     66     -17.1631      2.00000
     67     -17.1534      2.00000
     68     -17.1468      2.00000
     69     -17.1390      2.00000
     70     -17.1315      2.00000
     71     -17.1257      2.00000
     72     -17.1195      2.00000
     73     -17.1139      2.00000
     74     -17.1122      2.00000
     75     -17.1046      2.00000
     76     -17.0813      2.00000
     77     -17.0766      2.00000
     78     -17.0607      2.00000
     79     -17.0575      2.00000
     80     -17.0503      2.00000
     81     -17.0453      2.00000
     82     -17.0422      2.00000
     83     -17.0402      2.00000
     84     -17.0354      2.00000
     85     -17.0162      2.00000
     86     -17.0094      2.00000
     87     -17.0039      2.00000
     88     -16.9945      2.00000
     89     -16.9878      2.00000
     90     -16.9758      2.00000
     91     -16.9630      2.00000
     92     -16.9560      2.00000
     93     -16.9481      2.00000
     94     -16.9350      2.00000
     95     -16.9241      2.00000
     96     -16.9198      2.00000
     97     -16.9187      2.00000
     98     -16.9040      2.00000
     99     -16.8993      2.00000
    100     -16.8970      2.00000
    101     -16.8921      2.00000
    102     -16.8880      2.00000
    103     -16.8861      2.00000
    104     -16.8772      2.00000
    105     -16.8706      2.00000
    106     -16.8676      2.00000
    107     -16.8621      2.00000
    108     -16.8589      2.00000
    109     -16.8550      2.00000
    110     -16.8527      2.00000
    111     -16.8485      2.00000
    112     -16.8408      2.00000
    113     -16.8369      2.00000
    114     -16.8312      2.00000
    115     -16.8176      2.00000
    116     -16.8053      2.00000
    117     -16.8018      2.00000
    118     -16.7989      2.00000
    119     -16.7935      2.00000
    120     -16.7868      2.00000
    121     -16.7808      2.00000
    122     -16.7645      2.00000
    123     -16.7312      2.00000
    124     -16.7247      2.00000
    125     -16.7179      2.00000
    126     -16.7122      2.00000
    127     -16.6881      2.00000
    128     -16.6787      2.00000
    129     -16.6633      2.00000
    130     -16.6569      2.00000
    131     -16.6436      2.00000
    132     -16.6369      2.00000
    133     -16.6258      2.00000
    134     -16.6254      2.00000
    135     -16.6214      2.00000
    136     -16.6179      2.00000
    137     -16.6031      2.00000
    138     -16.5991      2.00000
    139     -15.5218      2.00000
    140     -15.4879      2.00000
    141     -15.4303      2.00000
    142     -15.4264      2.00000
    143     -15.4214      2.00000
    144     -15.4193      2.00000
    145     -15.3907      2.00000
    146     -15.3817      2.00000
    147     -15.3652      2.00000
    148     -15.3495      2.00000
    149     -15.3457      2.00000
    150     -15.3357      2.00000
    151     -15.3341      2.00000
    152     -15.3290      2.00000
    153     -15.3179      2.00000
    154     -15.3100      2.00000
    155     -15.3063      2.00000
    156     -15.2976      2.00000
    157     -15.2703      2.00000
    158     -15.2604      2.00000
    159     -15.2503      2.00000
    160     -15.2425      2.00000
    161     -15.2215      2.00000
    162     -15.2141      2.00000
    163     -15.2093      2.00000
    164     -15.2071      2.00000
    165     -15.2012      2.00000
    166     -15.1953      2.00000
    167     -15.1708      2.00000
    168     -15.1673      2.00000
    169     -15.1647      2.00000
    170     -15.1560      2.00000
    171     -15.1389      2.00000
    172     -15.1322      2.00000
    173     -15.1181      2.00000
    174     -15.1109      2.00000
    175     -15.1043      2.00000
    176     -15.0917      2.00000
    177     -15.0818      2.00000
    178     -15.0798      2.00000
    179     -15.0768      2.00000
    180     -15.0674      2.00000
    181     -15.0662      2.00000
    182     -15.0599      2.00000
    183     -15.0533      2.00000
    184     -15.0501      2.00000
    185     -15.0485      2.00000
    186     -15.0416      2.00000
    187     -15.0322      2.00000
    188     -15.0016      2.00000
    189     -14.9967      2.00000
    190     -14.9732      2.00000
    191     -14.9578      2.00000
    192     -14.9510      2.00000
    193     -14.9049      2.00000
    194     -14.7896      2.00000
    195     -14.7788      2.00000
    196     -14.6637      2.00000
    197     -14.6341      2.00000
    198     -14.5937      2.00000
    199      -5.1992      2.00000
    200      -5.1220      2.00000
    201      -5.0861      2.00000
    202      -5.0809      2.00000
    203      -5.0030      2.00000
    204      -4.9976      2.00000
    205      -4.9940      2.00000
    206      -4.9376      2.00000
    207      -4.9244      2.00000
    208      -4.9224      2.00000
    209      -4.9148      2.00000
    210      -4.9039      2.00000
    211      -4.8515      2.00000
    212      -4.8439      2.00000
    213      -4.8231      2.00000
    214      -4.7888      2.00000
    215      -4.7867      2.00000
    216      -4.7372      2.00000
    217      -3.3011      2.00000
    218      -3.2718      2.00000
    219      -3.2429      2.00000
    220      -3.2112      2.00000
    221      -3.2095      2.00000
    222      -3.1924      2.00000
    223      -3.1871      2.00000
    224      -3.0236      2.00000
    225      -3.0046      2.00000
    226      -2.9862      2.00000
    227      -2.9702      2.00000
    228      -2.9659      2.00000
    229      -2.9516      2.00000
    230      -2.9393      2.00000
    231      -2.8888      2.00000
    232      -2.8798      2.00000
    233      -2.8749      2.00000
    234      -2.8660      2.00000
    235      -2.8623      2.00000
    236      -2.8553      2.00000
    237      -2.8407      2.00000
    238      -2.8258      2.00000
    239      -2.8065      2.00000
    240      -2.8034      2.00000
    241      -2.7971      2.00000
    242      -2.7875      2.00000
    243      -2.7257      2.00000
    244      -2.6916      2.00000
    245      -2.6621      2.00000
    246      -2.6414      2.00000
    247      -2.6354      2.00000
    248      -2.6235      2.00000
    249      -2.6138      2.00000
    250      -2.6089      2.00000
    251      -2.5918      2.00000
    252      -2.5859      2.00000
    253      -2.5457      2.00000
    254      -2.5337      2.00000
    255      -2.4944      2.00000
    256      -2.4833      2.00000
    257      -2.4614      2.00000
    258      -2.4538      2.00000
    259      -2.4437      2.00000
    260      -2.4350      2.00000
    261      -2.4298      2.00000
    262      -2.4232      2.00000
    263      -2.4059      2.00000
    264      -2.3798      2.00000
    265      -2.3698      2.00000
    266      -2.3502      2.00000
    267      -2.3444      2.00000
    268      -2.3423      2.00000
    269      -2.3245      2.00000
    270      -2.3235      2.00000
    271      -2.2895      2.00000
    272      -2.2810      2.00000
    273      -2.2200      2.00000
    274      -2.0315      2.00000
    275      -1.8969      2.00000
    276      -1.7266      2.00000
    277      -1.0629      2.00000
    278      -1.0045      2.00000
    279      -0.9947      2.00000
    280      -0.9878      2.00000
    281      -0.9731      2.00000
    282      -0.9722      2.00000
    283      -0.9522      2.00000
    284      -0.8491      2.00000
    285      -0.8353      2.00000
    286      -0.8130      2.00000
    287      -0.7996      2.00000
    288      -0.7912      2.00000
    289      -0.7823      2.00000
    290      -0.7779      2.00000
    291      -0.7588      2.00000
    292      -0.6785      2.00000
    293      -0.6711      2.00000
    294      -0.6180      2.00000
    295      -0.6118      2.00000
    296      -0.5981      2.00000
    297      -0.5800      2.00000
    298      -0.5669      2.00000
    299      -0.5637      2.00000
    300      -0.5560      2.00000
    301      -0.5482      2.00000
    302      -0.5403      2.00000
    303      -0.5305      2.00000
    304      -0.4941      2.00000
    305      -0.4924      2.00000
    306      -0.4792      2.00000
    307      -0.4707      2.00000
    308      -0.4647      2.00000
    309      -0.4558      2.00000
    310      -0.4506      2.00000
    311      -0.4358      2.00000
    312      -0.4240      2.00000
    313      -0.4080      2.00000
    314      -0.3980      2.00000
    315      -0.3925      2.00000
    316      -0.3513      2.00000
    317      -0.3460      2.00000
    318      -0.3315      2.00000
    319      -0.3210      2.00000
    320      -0.3130      2.00000
    321      -0.3091      2.00000
    322      -0.2940      2.00000
    323      -0.2720      2.00000
    324      -0.2513      2.00000
    325      -0.2501      2.00000
    326      -0.2452      2.00000
    327      -0.2164      2.00000
    328      -0.1914      2.00000
    329      -0.1899      2.00000
    330      -0.1511      2.00000
    331      -0.1035      2.00000
    332      -0.0890      2.00000
    333      -0.0498      2.00000
    334      -0.0482      2.00000
    335      -0.0422      2.00000
    336      -0.0298      2.00000
    337       0.0368      2.00000
    338       0.0419      2.00000
    339       0.0751      2.00000
    340       0.0911      2.00000
    341       0.1014      2.00000
    342       0.1127      2.00000
    343       0.1477      2.00000
    344       0.1549      2.00000
    345       0.1650      2.00000
    346       0.1733      2.00000
    347       0.1778      2.00000
    348       0.1841      2.00000
    349       0.2124      2.00000
    350       0.2164      2.00000
    351       0.2265      2.00000
    352       0.2350      2.00000
    353       0.2740      2.00000
    354       0.3122      2.00000
    355       0.3157      2.00000
    356       0.3356      2.00000
    357       0.3401      2.00000
    358       0.4192      2.00000
    359       0.4306      2.00000
    360       0.4637      2.00000
    361       0.4838      2.00000
    362       0.4949      2.00000
    363       0.5012      2.00000
    364       0.5096      2.00000
    365       0.5181      2.00000
    366       0.5641      2.00000
    367       0.8741      2.00000
    368       0.9035      2.00000
    369       0.9113      2.00000
    370       0.9204      2.00000
    371       0.9262      2.00000
    372       0.9578      2.00000
    373       0.9980      2.00000
    374       1.0354      2.00000
    375       1.0511      2.00000
    376       1.0888      2.00000
    377       1.1006      2.00000
    378       1.1090      2.00000
    379       1.1250      2.00000
    380       1.1410      2.00000
    381       1.1464      2.00000
    382       1.1636      2.00000
    383       1.1827      2.00000
    384       1.1956      2.00000
    385       1.2007      2.00000
    386       1.2138      2.00000
    387       1.2230      2.00000
    388       1.2332      2.00000
    389       1.2514      2.00000
    390       1.2558      2.00000
    391       1.2637      2.00000
    392       1.2732      2.00000
    393       1.2892      2.00000
    394       1.2927      2.00000
    395       1.3052      2.00000
    396       1.3199      2.00000
    397       1.3363      2.00000
    398       1.3416      2.00000
    399       1.3559      2.00000
    400       1.3632      2.00000
    401       1.3737      2.00000
    402       1.3876      2.00000
    403       1.4062      2.00000
    404       1.4103      2.00000
    405       1.4395      2.00000
    406       1.4458      2.00000
    407       1.4608      2.00000
    408       1.4688      2.00000
    409       1.4828      2.00000
    410       1.4991      2.00000
    411       1.5064      2.00000
    412       1.5170      2.00000
    413       1.5447      2.00000
    414       1.5489      2.00000
    415       1.5620      2.00000
    416       1.5771      2.00000
    417       1.5805      2.00000
    418       1.5849      2.00000
    419       1.5927      2.00000
    420       1.6045      2.00000
    421       1.6115      2.00000
    422       1.6293      2.00000
    423       1.6383      2.00000
    424       1.6676      2.00000
    425       1.6739      2.00000
    426       1.7402      2.00000
    427       1.7688      2.00000
    428       1.7755      2.00000
    429       1.7891      2.00000
    430       1.7987      2.00000
    431       1.8067      2.00000
    432       1.8198      2.00000
    433       7.6606      0.00000
    434       8.0784      0.00000
    435       8.1049      0.00000
    436       8.1607      0.00000
    437       8.2630      0.00000
    438       8.4059      0.00000
    439       8.4341      0.00000
    440       8.4530      0.00000
    441       8.4651      0.00000
    442       8.4833      0.00000
    443       8.5142      0.00000
    444       8.5626      0.00000
    445       8.5679      0.00000
    446       8.6172      0.00000
    447       8.6368      0.00000
    448       8.6521      0.00000
    449       8.6971      0.00000
    450       8.7452      0.00000
    451       8.7764      0.00000
    452       8.7833      0.00000
    453       8.8126      0.00000
    454       8.8337      0.00000
    455       8.8596      0.00000
    456       8.8679      0.00000
    457       8.8833      0.00000
    458       8.9127      0.00000
    459       8.9302      0.00000
    460       8.9374      0.00000
    461       8.9717      0.00000
    462       8.9827      0.00000
    463       8.9877      0.00000
    464       9.0114      0.00000
    465       9.0219      0.00000
    466       9.0553      0.00000
    467       9.0828      0.00000
    468       9.0939      0.00000
    469       9.1239      0.00000
    470       9.1323      0.00000
    471       9.1429      0.00000
    472       9.1622      0.00000
    473       9.1713      0.00000
    474       9.1790      0.00000
    475       9.2069      0.00000
    476       9.2347      0.00000
    477       9.2390      0.00000
    478       9.2514      0.00000
    479       9.2619      0.00000
    480       9.2746      0.00000
    481       9.2996      0.00000
    482       9.3071      0.00000
    483       9.3184      0.00000
    484       9.3346      0.00000
    485       9.3416      0.00000
    486       9.3578      0.00000
    487       9.3593      0.00000
    488       9.3819      0.00000
    489       9.3882      0.00000
    490       9.3963      0.00000
    491       9.4032      0.00000
    492       9.4097      0.00000
    493       9.4281      0.00000
    494       9.4293      0.00000
    495       9.4418      0.00000
    496       9.4514      0.00000
    497       9.4569      0.00000
    498       9.4678      0.00000
    499       9.4818      0.00000
    500       9.4871      0.00000
    501       9.5026      0.00000
    502       9.5160      0.00000
    503       9.5296      0.00000
    504       9.5404      0.00000
    505       9.5564      0.00000
    506       9.5700      0.00000
    507       9.5978      0.00000
    508       9.6166      0.00000
    509       9.6391      0.00000
    510       9.6608      0.00000
    511       9.6757      0.00000
    512       9.6783      0.00000
    513       9.7089      0.00000
    514       9.7235      0.00000
    515       9.7442      0.00000
    516       9.7531      0.00000
    517       9.7659      0.00000
    518       9.7985      0.00000
    519       9.8072      0.00000
    520       9.8278      0.00000
    521       9.8313      0.00000
    522       9.8899      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0884      2.00000
      2     -36.0646      2.00000
      3     -36.0270      2.00000
      4     -35.9910      2.00000
      5     -35.9892      2.00000
      6     -35.9794      2.00000
      7     -35.9702      2.00000
      8     -35.9686      2.00000
      9     -35.9651      2.00000
     10     -35.9568      2.00000
     11     -35.9438      2.00000
     12     -35.8949      2.00000
     13     -35.8666      2.00000
     14     -35.8230      2.00000
     15     -35.8009      2.00000
     16     -35.7681      2.00000
     17     -35.7630      2.00000
     18     -35.7513      2.00000
     19     -35.7400      2.00000
     20     -35.7380      2.00000
     21     -35.7378      2.00000
     22     -35.7351      2.00000
     23     -35.7346      2.00000
     24     -35.7321      2.00000
     25     -35.7277      2.00000
     26     -35.7274      2.00000
     27     -35.7262      2.00000
     28     -35.7230      2.00000
     29     -35.7194      2.00000
     30     -35.7175      2.00000
     31     -18.3305      2.00000
     32     -18.3059      2.00000
     33     -18.3006      2.00000
     34     -18.2890      2.00000
     35     -18.2832      2.00000
     36     -18.2763      2.00000
     37     -18.2398      2.00000
     38     -18.2352      2.00000
     39     -18.2268      2.00000
     40     -18.2226      2.00000
     41     -18.2191      2.00000
     42     -18.2058      2.00000
     43     -18.1701      2.00000
     44     -18.1649      2.00000
     45     -18.1255      2.00000
     46     -18.1244      2.00000
     47     -18.1218      2.00000
     48     -18.0289      2.00000
     49     -17.4185      2.00000
     50     -17.4013      2.00000
     51     -17.3684      2.00000
     52     -17.3660      2.00000
     53     -17.3507      2.00000
     54     -17.3465      2.00000
     55     -17.2579      2.00000
     56     -17.2499      2.00000
     57     -17.2441      2.00000
     58     -17.2250      2.00000
     59     -17.2235      2.00000
     60     -17.2183      2.00000
     61     -17.2105      2.00000
     62     -17.2000      2.00000
     63     -17.1947      2.00000
     64     -17.1791      2.00000
     65     -17.1748      2.00000
     66     -17.1611      2.00000
     67     -17.1552      2.00000
     68     -17.1482      2.00000
     69     -17.1433      2.00000
     70     -17.1374      2.00000
     71     -17.1284      2.00000
     72     -17.1165      2.00000
     73     -17.1158      2.00000
     74     -17.1100      2.00000
     75     -17.1065      2.00000
     76     -17.0861      2.00000
     77     -17.0768      2.00000
     78     -17.0674      2.00000
     79     -17.0571      2.00000
     80     -17.0527      2.00000
     81     -17.0508      2.00000
     82     -17.0471      2.00000
     83     -17.0349      2.00000
     84     -17.0317      2.00000
     85     -17.0186      2.00000
     86     -17.0094      2.00000
     87     -17.0075      2.00000
     88     -16.9933      2.00000
     89     -16.9876      2.00000
     90     -16.9729      2.00000
     91     -16.9579      2.00000
     92     -16.9523      2.00000
     93     -16.9396      2.00000
     94     -16.9387      2.00000
     95     -16.9314      2.00000
     96     -16.9177      2.00000
     97     -16.9111      2.00000
     98     -16.9075      2.00000
     99     -16.9016      2.00000
    100     -16.8967      2.00000
    101     -16.8910      2.00000
    102     -16.8889      2.00000
    103     -16.8856      2.00000
    104     -16.8788      2.00000
    105     -16.8743      2.00000
    106     -16.8720      2.00000
    107     -16.8676      2.00000
    108     -16.8591      2.00000
    109     -16.8556      2.00000
    110     -16.8524      2.00000
    111     -16.8496      2.00000
    112     -16.8426      2.00000
    113     -16.8365      2.00000
    114     -16.8298      2.00000
    115     -16.8211      2.00000
    116     -16.8051      2.00000
    117     -16.8025      2.00000
    118     -16.7931      2.00000
    119     -16.7879      2.00000
    120     -16.7835      2.00000
    121     -16.7789      2.00000
    122     -16.7570      2.00000
    123     -16.7296      2.00000
    124     -16.7279      2.00000
    125     -16.7127      2.00000
    126     -16.7105      2.00000
    127     -16.6930      2.00000
    128     -16.6728      2.00000
    129     -16.6706      2.00000
    130     -16.6613      2.00000
    131     -16.6454      2.00000
    132     -16.6369      2.00000
    133     -16.6273      2.00000
    134     -16.6228      2.00000
    135     -16.6198      2.00000
    136     -16.6196      2.00000
    137     -16.6033      2.00000
    138     -16.5999      2.00000
    139     -15.5216      2.00000
    140     -15.4860      2.00000
    141     -15.4387      2.00000
    142     -15.4268      2.00000
    143     -15.4181      2.00000
    144     -15.4135      2.00000
    145     -15.3913      2.00000
    146     -15.3851      2.00000
    147     -15.3718      2.00000
    148     -15.3555      2.00000
    149     -15.3534      2.00000
    150     -15.3435      2.00000
    151     -15.3373      2.00000
    152     -15.3189      2.00000
    153     -15.3087      2.00000
    154     -15.3082      2.00000
    155     -15.3017      2.00000
    156     -15.2985      2.00000
    157     -15.2630      2.00000
    158     -15.2598      2.00000
    159     -15.2554      2.00000
    160     -15.2455      2.00000
    161     -15.2134      2.00000
    162     -15.2113      2.00000
    163     -15.2100      2.00000
    164     -15.2069      2.00000
    165     -15.2010      2.00000
    166     -15.1964      2.00000
    167     -15.1766      2.00000
    168     -15.1758      2.00000
    169     -15.1685      2.00000
    170     -15.1581      2.00000
    171     -15.1283      2.00000
    172     -15.1274      2.00000
    173     -15.1165      2.00000
    174     -15.1105      2.00000
    175     -15.1037      2.00000
    176     -15.0961      2.00000
    177     -15.0918      2.00000
    178     -15.0840      2.00000
    179     -15.0725      2.00000
    180     -15.0708      2.00000
    181     -15.0654      2.00000
    182     -15.0605      2.00000
    183     -15.0528      2.00000
    184     -15.0473      2.00000
    185     -15.0426      2.00000
    186     -15.0396      2.00000
    187     -15.0370      2.00000
    188     -15.0034      2.00000
    189     -14.9987      2.00000
    190     -14.9742      2.00000
    191     -14.9522      2.00000
    192     -14.9453      2.00000
    193     -14.9052      2.00000
    194     -14.7892      2.00000
    195     -14.7748      2.00000
    196     -14.6634      2.00000
    197     -14.6342      2.00000
    198     -14.5931      2.00000
    199      -5.1945      2.00000
    200      -5.1262      2.00000
    201      -5.0848      2.00000
    202      -5.0792      2.00000
    203      -5.0097      2.00000
    204      -5.0021      2.00000
    205      -4.9954      2.00000
    206      -4.9304      2.00000
    207      -4.9260      2.00000
    208      -4.9208      2.00000
    209      -4.9109      2.00000
    210      -4.9056      2.00000
    211      -4.8566      2.00000
    212      -4.8464      2.00000
    213      -4.8222      2.00000
    214      -4.7880      2.00000
    215      -4.7852      2.00000
    216      -4.7367      2.00000
    217      -3.3399      2.00000
    218      -3.2892      2.00000
    219      -3.2468      2.00000
    220      -3.2206      2.00000
    221      -3.1983      2.00000
    222      -3.1945      2.00000
    223      -3.1696      2.00000
    224      -3.0054      2.00000
    225      -2.9834      2.00000
    226      -2.9742      2.00000
    227      -2.9683      2.00000
    228      -2.9578      2.00000
    229      -2.9549      2.00000
    230      -2.9336      2.00000
    231      -2.8991      2.00000
    232      -2.8920      2.00000
    233      -2.8764      2.00000
    234      -2.8696      2.00000
    235      -2.8630      2.00000
    236      -2.8554      2.00000
    237      -2.8471      2.00000
    238      -2.8260      2.00000
    239      -2.8172      2.00000
    240      -2.8009      2.00000
    241      -2.7946      2.00000
    242      -2.7834      2.00000
    243      -2.7341      2.00000
    244      -2.6870      2.00000
    245      -2.6591      2.00000
    246      -2.6465      2.00000
    247      -2.6406      2.00000
    248      -2.6182      2.00000
    249      -2.6114      2.00000
    250      -2.6058      2.00000
    251      -2.5887      2.00000
    252      -2.5750      2.00000
    253      -2.5613      2.00000
    254      -2.5397      2.00000
    255      -2.4958      2.00000
    256      -2.4815      2.00000
    257      -2.4708      2.00000
    258      -2.4522      2.00000
    259      -2.4457      2.00000
    260      -2.4301      2.00000
    261      -2.4239      2.00000
    262      -2.4179      2.00000
    263      -2.3956      2.00000
    264      -2.3850      2.00000
    265      -2.3689      2.00000
    266      -2.3507      2.00000
    267      -2.3449      2.00000
    268      -2.3313      2.00000
    269      -2.3260      2.00000
    270      -2.3225      2.00000
    271      -2.2832      2.00000
    272      -2.2728      2.00000
    273      -2.2135      2.00000
    274      -2.0346      2.00000
    275      -1.8997      2.00000
    276      -1.7194      2.00000
    277      -1.0615      2.00000
    278      -1.0033      2.00000
    279      -0.9922      2.00000
    280      -0.9828      2.00000
    281      -0.9775      2.00000
    282      -0.9707      2.00000
    283      -0.9534      2.00000
    284      -0.8433      2.00000
    285      -0.8347      2.00000
    286      -0.8231      2.00000
    287      -0.7973      2.00000
    288      -0.7915      2.00000
    289      -0.7775      2.00000
    290      -0.7732      2.00000
    291      -0.7478      2.00000
    292      -0.6905      2.00000
    293      -0.6678      2.00000
    294      -0.6218      2.00000
    295      -0.6134      2.00000
    296      -0.5960      2.00000
    297      -0.5743      2.00000
    298      -0.5700      2.00000
    299      -0.5610      2.00000
    300      -0.5540      2.00000
    301      -0.5500      2.00000
    302      -0.5333      2.00000
    303      -0.5308      2.00000
    304      -0.4945      2.00000
    305      -0.4867      2.00000
    306      -0.4771      2.00000
    307      -0.4736      2.00000
    308      -0.4729      2.00000
    309      -0.4532      2.00000
    310      -0.4447      2.00000
    311      -0.4386      2.00000
    312      -0.4290      2.00000
    313      -0.4073      2.00000
    314      -0.4005      2.00000
    315      -0.3942      2.00000
    316      -0.3510      2.00000
    317      -0.3426      2.00000
    318      -0.3306      2.00000
    319      -0.3219      2.00000
    320      -0.3163      2.00000
    321      -0.3049      2.00000
    322      -0.3001      2.00000
    323      -0.2839      2.00000
    324      -0.2516      2.00000
    325      -0.2472      2.00000
    326      -0.2435      2.00000
    327      -0.2124      2.00000
    328      -0.1981      2.00000
    329      -0.1945      2.00000
    330      -0.1545      2.00000
    331      -0.1021      2.00000
    332      -0.0914      2.00000
    333      -0.0505      2.00000
    334      -0.0461      2.00000
    335      -0.0411      2.00000
    336      -0.0325      2.00000
    337       0.0260      2.00000
    338       0.0522      2.00000
    339       0.0601      2.00000
    340       0.0986      2.00000
    341       0.1105      2.00000
    342       0.1150      2.00000
    343       0.1489      2.00000
    344       0.1534      2.00000
    345       0.1640      2.00000
    346       0.1674      2.00000
    347       0.1756      2.00000
    348       0.1898      2.00000
    349       0.2114      2.00000
    350       0.2149      2.00000
    351       0.2213      2.00000
    352       0.2310      2.00000
    353       0.2696      2.00000
    354       0.3097      2.00000
    355       0.3194      2.00000
    356       0.3356      2.00000
    357       0.3374      2.00000
    358       0.4220      2.00000
    359       0.4305      2.00000
    360       0.4559      2.00000
    361       0.4859      2.00000
    362       0.4876      2.00000
    363       0.5044      2.00000
    364       0.5090      2.00000
    365       0.5194      2.00000
    366       0.5649      2.00000
    367       0.8347      2.00000
    368       0.8829      2.00000
    369       0.9134      2.00000
    370       0.9357      2.00000
    371       0.9438      2.00000
    372       0.9644      2.00000
    373       0.9992      2.00000
    374       1.0435      2.00000
    375       1.0511      2.00000
    376       1.0897      2.00000
    377       1.0944      2.00000
    378       1.1010      2.00000
    379       1.1355      2.00000
    380       1.1408      2.00000
    381       1.1598      2.00000
    382       1.1789      2.00000
    383       1.1840      2.00000
    384       1.1924      2.00000
    385       1.1952      2.00000
    386       1.2079      2.00000
    387       1.2230      2.00000
    388       1.2358      2.00000
    389       1.2432      2.00000
    390       1.2578      2.00000
    391       1.2622      2.00000
    392       1.2717      2.00000
    393       1.2863      2.00000
    394       1.2932      2.00000
    395       1.3009      2.00000
    396       1.3220      2.00000
    397       1.3426      2.00000
    398       1.3482      2.00000
    399       1.3523      2.00000
    400       1.3632      2.00000
    401       1.3803      2.00000
    402       1.3896      2.00000
    403       1.4103      2.00000
    404       1.4152      2.00000
    405       1.4391      2.00000
    406       1.4490      2.00000
    407       1.4675      2.00000
    408       1.4780      2.00000
    409       1.4860      2.00000
    410       1.4916      2.00000
    411       1.5064      2.00000
    412       1.5264      2.00000
    413       1.5382      2.00000
    414       1.5456      2.00000
    415       1.5522      2.00000
    416       1.5656      2.00000
    417       1.5774      2.00000
    418       1.5897      2.00000
    419       1.5928      2.00000
    420       1.6082      2.00000
    421       1.6126      2.00000
    422       1.6276      2.00000
    423       1.6349      2.00000
    424       1.6628      2.00000
    425       1.6715      2.00000
    426       1.7391      2.00000
    427       1.7684      2.00000
    428       1.7749      2.00000
    429       1.7915      2.00000
    430       1.7987      2.00000
    431       1.8019      2.00000
    432       1.8219      2.00000
    433       7.6692      0.00000
    434       8.0898      0.00000
    435       8.1178      0.00000
    436       8.1602      0.00000
    437       8.2599      0.00000
    438       8.4121      0.00000
    439       8.4366      0.00000
    440       8.4628      0.00000
    441       8.4714      0.00000
    442       8.4831      0.00000
    443       8.5053      0.00000
    444       8.5541      0.00000
    445       8.5633      0.00000
    446       8.6078      0.00000
    447       8.6269      0.00000
    448       8.6612      0.00000
    449       8.6691      0.00000
    450       8.7513      0.00000
    451       8.7647      0.00000
    452       8.7972      0.00000
    453       8.8316      0.00000
    454       8.8567      0.00000
    455       8.8722      0.00000
    456       8.8786      0.00000
    457       8.8877      0.00000
    458       8.8997      0.00000
    459       8.9189      0.00000
    460       8.9341      0.00000
    461       8.9480      0.00000
    462       8.9758      0.00000
    463       8.9905      0.00000
    464       8.9937      0.00000
    465       9.0172      0.00000
    466       9.0633      0.00000
    467       9.0759      0.00000
    468       9.0919      0.00000
    469       9.1245      0.00000
    470       9.1315      0.00000
    471       9.1421      0.00000
    472       9.1576      0.00000
    473       9.1736      0.00000
    474       9.1847      0.00000
    475       9.2067      0.00000
    476       9.2168      0.00000
    477       9.2406      0.00000
    478       9.2475      0.00000
    479       9.2675      0.00000
    480       9.2820      0.00000
    481       9.2899      0.00000
    482       9.3122      0.00000
    483       9.3286      0.00000
    484       9.3443      0.00000
    485       9.3545      0.00000
    486       9.3590      0.00000
    487       9.3630      0.00000
    488       9.3799      0.00000
    489       9.3828      0.00000
    490       9.3952      0.00000
    491       9.4111      0.00000
    492       9.4164      0.00000
    493       9.4257      0.00000
    494       9.4360      0.00000
    495       9.4457      0.00000
    496       9.4583      0.00000
    497       9.4614      0.00000
    498       9.4690      0.00000
    499       9.4718      0.00000
    500       9.4842      0.00000
    501       9.4986      0.00000
    502       9.5070      0.00000
    503       9.5115      0.00000
    504       9.5437      0.00000
    505       9.5661      0.00000
    506       9.5755      0.00000
    507       9.5883      0.00000
    508       9.6024      0.00000
    509       9.6408      0.00000
    510       9.6495      0.00000
    511       9.6667      0.00000
    512       9.6924      0.00000
    513       9.7154      0.00000
    514       9.7161      0.00000
    515       9.7422      0.00000
    516       9.7476      0.00000
    517       9.7595      0.00000
    518       9.7852      0.00000
    519       9.8187      0.00000
    520       9.8339      0.00000
    521       9.8404      0.00000
    522       9.8564      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.048
-15.073  18.379  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.335
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.048  -0.062  -0.026   0.065  10.335   0.034  -0.087 -12.291
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.255   0.147  -0.042   0.112   0.064
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.036
 -0.097  -0.091   2.214  -0.047  -0.038   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.038   0.103   2.247  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.064   0.036  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.54677-16858.07715-15862.15442    21.58924   -29.27967    42.80931
  Hartree  5620.11586  5605.54564  6058.00103    10.84629   -17.65255     5.64336
  E(xc)   -4053.07577 -4053.23022 -4048.51495     0.06837    -0.02268     0.27183
  Local   -2051.20960 -2014.42457 -3380.33287   -31.42961    47.00517   -31.56950
  n-local -2179.94939 -2180.92443 -2195.74190    -0.13039    -0.27399    -0.68273
  augment  1163.80901  1164.40704  1164.30329    -0.00214     0.02790    -0.99924
  Kinetic 15122.66528 15133.69848 15059.50857    -0.38261     0.21348   -15.59216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.23027   -44.04410   -45.97013     0.55914     0.01767    -0.11913
  in kB     -46.18521   -43.06953   -44.95295     0.54677     0.01728    -0.11650
  external pressure =      -44.74 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
 -----------------------------------------------------------------------------------------------
   0.874E+02 0.356E+01 0.104E+03   -.103E+03 0.694E+01 -.132E+03   0.157E+02 -.105E+02 0.275E+02   -.324E-03 -.159E-03 0.142E-03
   0.811E+02 -.161E+01 0.951E+02   -.959E+02 0.128E+02 -.123E+03   0.148E+02 -.112E+02 0.281E+02   0.423E-03 0.161E-03 -.208E-03
   0.896E+02 0.477E+01 0.112E+03   -.106E+03 0.494E+01 -.139E+03   0.167E+02 -.971E+01 0.273E+02   0.263E-03 0.121E-03 -.174E-04
   -.861E+02 -.439E+01 -.113E+03   0.101E+03 -.631E+01 0.140E+03   -.153E+02 0.107E+02 -.276E+02   0.729E-03 0.635E-03 0.241E-03
   -.823E+02 0.216E+01 -.940E+02   0.973E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   0.431E-04 0.325E-03 0.145E-03
   -.840E+02 0.385E+00 -.994E+02   0.993E+02 -.113E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.774E-03 -.958E-04 0.442E-03
   -.464E+02 0.772E+02 0.106E+03   0.467E+02 -.971E+02 -.133E+03   -.276E+00 0.199E+02 0.271E+02   0.154E-02 -.904E-03 0.647E-03
   -.390E+02 0.739E+02 0.867E+02   0.366E+02 -.930E+02 -.114E+03   0.238E+01 0.191E+02 0.273E+02   0.293E-03 -.490E-03 -.243E-03
   -.487E+02 0.765E+02 0.111E+03   0.488E+02 -.962E+02 -.138E+03   -.129E+00 0.196E+02 0.271E+02   0.435E-03 -.173E-03 0.270E-03
   0.450E+02 -.783E+02 -.116E+03   -.462E+02 0.985E+02 0.143E+03   0.116E+01 -.202E+02 -.270E+02   -.355E-04 -.246E-03 0.393E-04
   0.390E+02 -.741E+02 -.933E+02   -.367E+02 0.930E+02 0.121E+03   -.225E+01 -.189E+02 -.277E+02   -.155E-03 0.475E-03 -.155E-03
   0.419E+02 -.753E+02 -.953E+02   -.403E+02 0.948E+02 0.122E+03   -.163E+01 -.194E+02 -.271E+02   -.517E-03 0.388E-03 -.106E-03
   -.396E+02 -.787E+02 0.106E+03   0.561E+02 0.886E+02 -.134E+03   -.166E+02 -.987E+01 0.273E+02   -.380E-03 0.204E-02 0.963E-03
   -.434E+02 -.690E+02 0.839E+02   0.609E+02 0.763E+02 -.111E+03   -.175E+02 -.731E+01 0.272E+02   0.721E-04 0.161E-03 0.534E-04
   -.406E+02 -.798E+02 0.111E+03   0.573E+02 0.896E+02 -.138E+03   -.167E+02 -.981E+01 0.272E+02   -.477E-03 0.481E-03 0.396E-03
   0.385E+02 0.795E+02 -.116E+03   -.548E+02 -.900E+02 0.143E+03   0.163E+02 0.105E+02 -.273E+02   -.187E-03 -.698E-03 -.660E-03
   0.429E+02 0.701E+02 -.939E+02   -.602E+02 -.775E+02 0.122E+03   0.173E+02 0.741E+01 -.278E+02   0.468E-04 -.459E-03 -.527E-03
   0.430E+02 0.733E+02 -.945E+02   -.603E+02 -.815E+02 0.122E+03   0.174E+02 0.819E+01 -.272E+02   0.337E-03 -.126E-02 -.154E-03
   -.850E+02 0.229E+01 0.949E+02   0.103E+03 -.119E+02 -.121E+03   -.181E+02 0.957E+01 0.261E+02   -.208E-03 -.579E-04 0.941E-04
   -.106E+03 -.796E+01 0.103E+03   0.125E+03 -.614E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.632E-03 0.140E-03 0.376E-03
   -.980E+02 -.554E+01 0.105E+03   0.117E+03 -.300E+01 -.131E+03   -.187E+02 0.853E+01 0.265E+02   0.297E-04 -.395E-03 0.140E-03
   0.869E+02 -.821E-01 -.104E+03   -.105E+03 0.971E+01 0.130E+03   0.180E+02 -.962E+01 -.263E+02   0.288E-03 0.678E-03 0.536E-03
   0.106E+03 0.862E+01 -.107E+03   -.125E+03 -.450E+00 0.133E+03   0.191E+02 -.818E+01 -.263E+02   -.523E-03 -.419E-03 0.402E-05
   0.910E+02 0.148E+01 -.958E+02   -.108E+03 0.870E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.243E-03 0.258E-03 -.153E-03
   0.427E+02 -.732E+02 0.954E+02   -.421E+02 0.922E+02 -.123E+03   -.570E+00 -.190E+02 0.278E+02   0.341E-04 -.694E-03 0.247E-03
   0.594E+02 -.867E+02 0.104E+03   -.613E+02 0.107E+03 -.130E+03   0.186E+01 -.203E+02 0.265E+02   0.602E-03 -.389E-03 -.944E-04
   0.537E+02 -.807E+02 0.105E+03   -.549E+02 0.101E+03 -.132E+03   0.114E+01 -.200E+02 0.267E+02   0.179E-03 -.501E-03 -.335E-03
   -.455E+02 0.739E+02 -.102E+03   0.455E+02 -.933E+02 0.130E+03   0.127E-01 0.194E+02 -.275E+02   -.135E-02 0.118E-02 0.101E-03
   -.596E+02 0.866E+02 -.106E+03   0.613E+02 -.107E+03 0.133E+03   -.163E+01 0.203E+02 -.266E+02   -.367E-03 0.469E-03 0.142E-03
   -.470E+02 0.767E+02 -.966E+02   0.466E+02 -.964E+02 0.124E+03   0.383E+00 0.197E+02 -.273E+02   -.522E-03 0.468E-03 0.235E-03
   0.428E+02 0.779E+02 0.946E+02   -.602E+02 -.875E+02 -.122E+03   0.174E+02 0.959E+01 0.274E+02   -.133E-03 0.107E-03 -.502E-03
   0.458E+02 0.963E+02 0.104E+03   -.626E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.204E-03 0.288E-03 -.215E-03
   0.440E+02 0.881E+02 0.105E+03   -.610E+02 -.993E+02 -.131E+03   0.170E+02 0.112E+02 0.266E+02   -.125E-03 0.244E-03 -.508E-03
   -.423E+02 -.787E+02 -.101E+03   0.597E+02 0.886E+02 0.128E+03   -.174E+02 -.994E+01 -.271E+02   -.216E-03 -.167E-02 0.549E-03
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.119E+02 -.264E+02   0.438E-03 -.799E-03 0.390E-03
   -.437E+02 -.798E+02 -.965E+02   0.611E+02 0.893E+02 0.124E+03   -.174E+02 -.955E+01 -.271E+02   -.966E-04 -.646E-03 0.237E-03
   -.615E+02 -.283E+02 0.393E+01   0.870E+02 0.481E+02 -.459E+01   -.254E+02 -.198E+02 0.657E+00   -.675E-03 0.529E-03 0.473E-03
   -.658E+02 -.245E+02 -.682E+00   0.918E+02 0.434E+02 -.669E+00   -.261E+02 -.189E+02 0.135E+01   0.316E-03 -.345E-04 -.163E-03
   -.634E+02 -.253E+02 0.101E+02   0.891E+02 0.447E+02 -.106E+02   -.257E+02 -.194E+02 0.483E+00   -.730E-05 0.244E-03 0.792E-04
   0.585E+02 0.312E+02 -.118E+02   -.837E+02 -.514E+02 0.123E+02   0.252E+02 0.202E+02 -.438E+00   -.258E-03 -.129E-03 0.142E-03
   0.641E+02 0.219E+02 0.167E+01   -.899E+02 -.408E+02 -.737E+00   0.258E+02 0.189E+02 -.934E+00   0.141E-03 0.519E-04 0.105E-03
   0.643E+02 0.261E+02 -.306E+00   -.902E+02 -.455E+02 0.114E+01   0.259E+02 0.194E+02 -.834E+00   -.106E-03 -.105E-03 -.627E-04
   0.562E+02 -.447E+02 -.131E+01   -.860E+02 0.570E+02 0.127E+01   0.298E+02 -.124E+02 0.475E-01   -.281E-03 0.143E-03 0.151E-03
   0.515E+02 -.429E+02 -.903E+01   -.807E+02 0.559E+02 0.836E+01   0.293E+02 -.130E+02 0.673E+00   0.761E-04 0.951E-04 0.518E-03
   0.542E+02 -.429E+02 0.805E+01   -.838E+02 0.555E+02 -.827E+01   0.297E+02 -.126E+02 0.224E+00   -.926E-04 -.340E-04 0.130E-03
   -.560E+02 0.462E+02 -.887E+01   0.860E+02 -.582E+02 0.891E+01   -.300E+02 0.121E+02 -.386E-01   -.173E-03 -.552E-04 -.404E-03
   -.513E+02 0.459E+02 0.451E+01   0.806E+02 -.588E+02 -.388E+01   -.293E+02 0.129E+02 -.629E+00   -.371E-04 -.114E-03 -.304E-03
   -.533E+02 0.413E+02 0.470E+01   0.829E+02 -.540E+02 -.434E+01   -.297E+02 0.126E+02 -.369E+00   -.196E-04 -.518E-03 -.497E-03
   0.532E+01 0.665E+02 0.450E+00   -.147E+01 -.985E+02 -.888E+00   -.385E+01 0.321E+02 0.441E+00   -.311E-03 -.816E-04 -.285E-05
   0.158E+02 0.677E+02 -.783E+01   -.123E+02 -.993E+02 0.738E+01   -.355E+01 0.316E+02 0.446E+00   -.206E-04 -.262E-03 0.184E-03
   0.842E+01 0.670E+02 0.829E+01   -.443E+01 -.990E+02 -.861E+01   -.399E+01 0.320E+02 0.325E+00   0.329E-03 0.431E-03 -.384E-05
   -.387E+01 -.657E+02 -.951E+01   0.216E+00 0.979E+02 0.100E+02   0.365E+01 -.321E+02 -.536E+00   -.604E-03 -.353E-03 -.389E-03
   -.124E+02 -.660E+02 0.404E+01   0.887E+01 0.978E+02 -.325E+01   0.350E+01 -.318E+02 -.792E+00   0.101E-03 0.246E-03 0.684E-04
   -.109E+02 -.680E+02 0.387E+01   0.689E+01 0.999E+02 -.347E+01   0.405E+01 -.319E+02 -.392E+00   0.647E-03 -.295E-03 0.312E-03
   -.870E+02 0.138E+02 -.870E+01   0.115E+03 0.788E+00 0.102E+02   -.285E+02 -.146E+02 -.146E+01   0.219E-03 0.896E-04 -.648E-03
   -.859E+02 0.113E+02 -.204E+02   0.114E+03 0.331E+01 0.231E+02   -.285E+02 -.147E+02 -.269E+01   -.579E-04 -.280E-04 0.897E-03
   -.848E+02 0.119E+02 0.420E+01   0.113E+03 0.300E+01 -.392E+01   -.283E+02 -.149E+02 -.282E+00   -.767E-04 0.480E-03 -.449E-03
   0.896E+02 -.153E+02 0.264E+01   -.118E+03 0.106E+01 -.473E+01   0.287E+02 0.143E+02 0.209E+01   0.233E-03 -.135E-03 0.493E-03
   0.885E+02 -.125E+02 0.148E+02   -.117E+03 -.215E+01 -.171E+02   0.287E+02 0.146E+02 0.225E+01   0.214E-03 0.296E-03 -.717E-04
   0.846E+02 -.109E+02 0.137E+02   -.113E+03 -.408E+01 -.156E+02   0.283E+02 0.150E+02 0.196E+01   0.344E-04 -.581E-04 0.128E-02
   0.343E+02 -.751E+02 0.456E+01   -.615E+02 0.917E+02 -.498E+01   0.273E+02 -.166E+02 0.406E+00   -.124E-03 -.231E-03 -.217E-02
   0.323E+02 -.837E+02 -.134E+02   -.594E+02 0.101E+03 0.151E+02   0.271E+02 -.177E+02 -.177E+01   -.166E-03 0.202E-03 -.457E-03
   0.326E+02 -.790E+02 0.747E+01   -.597E+02 0.961E+02 -.761E+01   0.271E+02 -.170E+02 0.141E+00   0.479E-04 -.120E-03 -.308E-03
   -.352E+02 0.717E+02 -.172E+02   0.624E+02 -.879E+02 0.183E+02   -.273E+02 0.161E+02 -.118E+01   -.233E-06 -.471E-03 0.894E-04
   -.340E+02 0.825E+02 0.123E+02   0.610E+02 -.100E+03 -.142E+02   -.270E+02 0.176E+02 0.197E+01   0.266E-03 -.114E-03 0.652E-03
   -.323E+02 0.811E+02 0.705E+01   0.595E+02 -.983E+02 -.806E+01   -.272E+02 0.173E+02 0.102E+01   -.885E-03 -.230E-03 0.492E-03
   0.478E+02 0.670E+02 -.191E+01   -.486E+02 -.989E+02 0.201E+01   0.775E+00 0.319E+02 -.121E+00   0.967E-04 0.614E-04 -.144E-02
   0.560E+02 0.736E+02 -.152E+02   -.577E+02 -.106E+03 0.172E+02   0.175E+01 0.324E+02 -.201E+01   0.894E-04 -.739E-04 -.403E-03
   0.524E+02 0.678E+02 0.594E+01   -.536E+02 -.997E+02 -.585E+01   0.123E+01 0.319E+02 -.961E-01   -.867E-04 -.188E-03 -.634E-03
   -.435E+02 -.665E+02 -.570E+01   0.440E+02 0.983E+02 0.588E+01   -.429E+00 -.317E+02 -.169E+00   -.519E-04 0.819E-04 0.257E-03
   -.542E+02 -.709E+02 0.129E+02   0.558E+02 0.103E+03 -.150E+02   -.166E+01 -.322E+02 0.213E+01   -.547E-04 -.303E-03 0.358E-03
   -.539E+02 -.704E+02 0.101E+02   0.553E+02 0.103E+03 -.114E+02   -.133E+01 -.322E+02 0.139E+01   0.213E-03 0.117E-03 0.416E-03
   0.142E+02 0.106E+01 0.435E+02   -.236E+02 -.164E+01 -.753E+02   0.938E+01 0.579E+00 0.319E+02   0.142E-02 -.320E-03 0.114E-02
   -.289E+01 -.529E+00 -.508E+02   0.426E+01 0.645E+00 0.827E+02   -.137E+01 -.116E+00 -.319E+02   -.266E-03 0.844E-04 -.400E-03
   -.316E+00 -.112E+00 0.319E+02   0.215E+00 0.172E+00 -.648E+02   0.102E+00 -.592E-01 0.329E+02   -.832E-04 -.125E-03 0.164E-02
   -.302E+02 -.369E+01 -.431E+02   0.481E+02 0.499E+01 0.711E+02   -.179E+02 -.130E+01 -.279E+02   0.126E-02 0.342E-03 0.216E-02
   0.161E+00 0.649E-01 0.465E+02   -.279E+00 -.548E-01 -.789E+02   0.118E+00 -.106E-01 0.323E+02   -.968E-04 -.475E-04 -.221E-02
   0.135E+01 0.139E+00 0.369E+02   -.237E+01 -.203E+00 -.691E+02   0.102E+01 0.637E-01 0.322E+02   -.171E-03 0.325E-03 -.238E-02
   0.101E+03 0.488E+02 0.570E+01   -.990E+02 -.491E+02 -.579E+01   -.202E+01 0.333E+00 0.868E-01   0.162E-03 -.239E-03 0.957E-04
   0.108E+03 0.496E+02 -.240E+02   -.106E+03 -.507E+02 0.239E+02   -.187E+01 0.108E+01 0.320E-01   -.213E-04 -.130E-03 0.439E-03
   0.106E+03 0.493E+02 0.160E+02   -.104E+03 -.499E+02 -.158E+02   -.200E+01 0.617E+00 -.173E+00   0.380E-03 0.112E-03 0.266E-03
   -.954E+02 -.525E+02 -.195E+02   0.934E+02 0.524E+02 0.196E+02   0.200E+01 0.240E-01 -.115E+00   0.574E-03 0.146E-03 0.916E-04
   -.109E+03 -.526E+02 0.211E+02   0.107E+03 0.536E+02 -.210E+02   0.186E+01 -.996E+00 -.154E+00   0.173E-03 0.207E-03 -.195E-03
   -.106E+03 -.483E+02 0.102E+02   0.104E+03 0.491E+02 -.102E+02   0.193E+01 -.785E+00 0.651E-02   -.507E-04 0.602E-03 -.123E-03
   -.867E+02 0.692E+02 0.563E+01   0.863E+02 -.671E+02 -.564E+01   0.429E+00 -.206E+01 0.899E-02   -.369E-03 -.101E-03 -.571E-03
   -.100E+03 0.688E+02 -.280E+02   0.100E+03 -.667E+02 0.279E+02   0.516E-02 -.208E+01 0.917E-01   -.178E-04 0.936E-04 -.550E-04
   -.936E+02 0.685E+02 0.156E+02   0.932E+02 -.664E+02 -.154E+02   0.412E+00 -.205E+01 -.168E+00   -.341E-03 0.628E-04 -.109E-03
   0.871E+02 -.697E+02 -.225E+02   -.865E+02 0.676E+02 0.221E+02   -.656E+00 0.212E+01 0.359E+00   -.509E-03 0.448E-03 -.384E-04
   0.976E+02 -.702E+02 0.223E+02   -.976E+02 0.680E+02 -.221E+02   -.235E-01 0.216E+01 -.170E+00   -.357E-03 0.218E-03 -.959E-04
   0.975E+02 -.674E+02 0.128E+02   -.972E+02 0.654E+02 -.128E+02   -.322E+00 0.200E+01 -.507E-01   -.299E-03 0.340E-03 0.534E-04
   -.100E+02 -.112E+03 0.594E+01   0.861E+01 0.110E+03 -.619E+01   0.140E+01 0.150E+01 0.243E+00   0.407E-04 -.356E-04 -.342E-03
   -.138E+02 -.119E+03 -.260E+02   0.119E+02 0.118E+03 0.259E+02   0.187E+01 0.106E+01 0.110E+00   -.246E-04 0.264E-04 0.885E-04
   -.104E+02 -.117E+03 0.151E+02   0.890E+01 0.116E+03 -.150E+02   0.153E+01 0.143E+01 -.126E+00   0.144E-03 -.190E-03 0.179E-03
   0.757E+01 0.109E+03 -.188E+02   -.627E+01 -.107E+03 0.192E+02   -.131E+01 -.165E+01 -.322E+00   0.309E-03 -.191E-03 0.181E-03
   0.101E+02 0.121E+03 0.221E+02   -.832E+01 -.120E+03 -.219E+02   -.183E+01 -.112E+01 -.179E+00   0.299E-03 -.299E-04 0.387E-04
   0.113E+02 0.116E+03 0.118E+02   -.965E+01 -.115E+03 -.117E+02   -.163E+01 -.128E+01 -.841E-01   -.235E-03 -.597E-03 -.200E-03
   0.129E+02 0.559E+01 -.673E+02   -.126E+02 -.540E+01 0.675E+02   -.335E+00 -.182E+00 -.192E+00   -.323E-03 -.114E-03 -.366E-04
   -.933E+00 0.784E-01 -.335E+02   0.922E+00 -.650E-01 0.339E+02   0.123E-01 -.114E-01 -.449E+00   0.693E-05 -.170E-03 0.880E-04
   -.181E+01 -.772E+00 -.471E+02   0.179E+01 0.840E+00 0.474E+02   0.205E-01 -.688E-01 -.254E+00   -.685E-04 0.719E-03 0.259E-03
   0.347E+01 0.232E+01 0.290E+02   -.341E+01 -.247E+01 -.294E+02   -.553E-01 0.147E+00 0.453E+00   -.150E-03 0.274E-03 -.727E-04
   0.607E+00 -.137E+00 0.645E+02   -.604E+00 0.128E+00 -.647E+02   -.513E-02 0.845E-02 0.131E+00   -.169E-03 -.459E-03 0.407E-04
   -.637E+01 -.396E+01 0.546E+02   0.619E+01 0.386E+01 -.549E+02   0.176E+00 0.985E-01 0.307E+00   0.432E-03 -.183E-03 -.604E-04
   0.412E+01 0.701E+01 -.573E+02   -.404E+01 -.700E+01 0.575E+02   -.798E-01 -.521E-03 -.185E+00   0.115E-03 0.192E-03 -.343E-03
   0.670E+00 0.446E+01 -.500E+02   -.688E+00 -.443E+01 0.501E+02   0.221E-01 -.329E-01 -.303E-01   -.434E-06 0.161E-03 0.396E-03
   -.439E+00 0.112E+01 -.430E+02   0.427E+00 -.108E+01 0.431E+02   0.123E-01 -.401E-01 -.173E+00   0.119E-03 0.127E-04 -.163E-03
   -.664E+01 -.566E+01 0.421E+02   0.647E+01 0.573E+01 -.423E+02   0.172E+00 -.638E-01 0.257E+00   -.201E-03 -.228E-03 -.161E-03
   0.200E+01 -.116E+01 0.469E+02   -.196E+01 0.110E+01 -.469E+02   -.404E-01 0.592E-01 -.408E-01   -.194E-03 -.283E-03 0.353E-03
   -.177E+01 -.275E+01 0.596E+02   0.175E+01 0.274E+01 -.598E+02   0.182E-01 0.840E-02 0.141E+00   0.375E-04 -.802E-04 -.338E-03
   0.836E+01 0.405E+02 -.193E+01   -.929E+01 -.399E+02 0.189E+01   0.922E+00 -.601E+00 0.363E-01   0.107E-03 0.389E-03 -.134E-03
   0.985E+01 0.384E+02 -.809E+01   -.110E+02 -.376E+02 0.797E+01   0.117E+01 -.796E+00 0.112E+00   -.215E-04 0.201E-04 0.230E-03
   0.961E+01 0.409E+02 0.671E+01   -.107E+02 -.403E+02 -.654E+01   0.109E+01 -.684E+00 -.171E+00   0.126E-03 0.388E-03 -.165E-03
   -.714E+01 -.388E+02 -.413E+01   0.796E+01 0.383E+02 0.433E+01   -.818E+00 0.503E+00 -.192E+00   0.326E-04 0.188E-04 -.696E-04
   -.878E+01 -.397E+02 0.641E+01   0.984E+01 0.389E+02 -.628E+01   -.105E+01 0.790E+00 -.137E+00   0.273E-03 0.368E-03 0.973E-04
   -.995E+01 -.395E+02 0.535E+01   0.110E+02 0.389E+02 -.529E+01   -.103E+01 0.659E+00 -.651E-01   0.298E-03 -.110E-03 0.393E-03
   -.385E+02 -.109E+02 0.264E+01   0.385E+02 0.967E+01 -.252E+01   0.436E-02 0.127E+01 -.124E+00   -.235E-03 0.895E-04 -.236E-04
   -.404E+02 -.143E+02 -.849E+01   0.402E+02 0.130E+02 0.838E+01   0.210E+00 0.128E+01 0.104E+00   -.101E-03 -.375E-04 -.168E-03
   -.405E+02 -.115E+02 0.739E+01   0.404E+02 0.102E+02 -.722E+01   0.576E-01 0.132E+01 -.170E+00   -.634E-04 0.783E-04 0.894E-04
   0.360E+02 0.109E+02 -.108E+02   -.361E+02 -.948E+01 0.106E+02   0.114E+00 -.140E+01 0.143E+00   -.160E-03 -.345E-03 0.201E-03
   0.389E+02 0.116E+02 0.579E+01   -.388E+02 -.103E+02 -.563E+01   -.155E+00 -.135E+01 -.164E+00   0.112E-03 -.664E-04 0.134E-03
   0.408E+02 0.130E+02 0.468E+01   -.407E+02 -.118E+02 -.456E+01   -.122E+00 -.116E+01 -.111E+00   -.472E-03 -.241E-03 0.618E-04
   0.310E+02 -.296E+02 0.104E+01   -.299E+02 0.302E+02 -.903E+00   -.116E+01 -.585E+00 -.135E+00   -.581E-04 0.120E-03 0.139E-03
   0.310E+02 -.279E+02 -.995E+01   -.298E+02 0.283E+02 0.991E+01   -.119E+01 -.405E+00 0.399E-01   0.297E-03 -.192E-03 0.185E-03
   0.310E+02 -.292E+02 0.682E+01   -.298E+02 0.298E+02 -.668E+01   -.118E+01 -.608E+00 -.131E+00   -.180E-03 -.110E-03 0.670E-04
   -.295E+02 0.303E+02 -.849E+01   0.284E+02 -.310E+02 0.832E+01   0.116E+01 0.713E+00 0.166E+00   -.616E-04 -.240E-03 -.390E-03
   -.302E+02 0.280E+02 0.608E+01   0.290E+02 -.285E+02 -.592E+01   0.127E+01 0.534E+00 -.163E+00   0.200E-04 -.143E-03 -.192E-03
   -.306E+02 0.291E+02 0.584E+01   0.296E+02 -.295E+02 -.572E+01   0.104E+01 0.453E+00 -.119E+00   0.258E-03 -.429E-03 -.178E-03
   0.277E+02 0.741E+00 0.600E+02   -.320E+02 -.106E+01 -.665E+02   0.426E+01 0.324E+00 0.652E+01   0.120E-03 0.296E-04 0.107E-03
   -.244E+00 0.120E-01 -.695E+02   0.271E+00 -.139E-01 0.774E+02   -.266E-01 0.186E-02 -.789E+01   -.246E-05 0.266E-05 -.204E-03
   -.153E+01 -.676E-01 -.709E+02   0.176E+01 0.789E-01 0.788E+02   -.235E+00 -.111E-01 -.784E+01   0.712E-05 0.354E-05 -.210E-03
   -.157E+02 -.768E+00 -.684E+02   0.179E+02 0.913E+00 0.758E+02   -.222E+01 -.145E+00 -.745E+01   0.749E-04 0.101E-05 0.965E-04
   0.196E+01 -.728E-02 0.678E+02   -.228E+01 -.112E-01 -.756E+02   0.324E+00 0.179E-01 0.784E+01   0.128E-04 -.753E-06 -.136E-03
   -.312E+00 0.802E-01 -.758E+02   0.335E+00 -.949E-01 0.837E+02   -.217E-01 0.149E-01 -.786E+01   -.155E-06 -.345E-05 0.147E-03
 -----------------------------------------------------------------------------------------------
   0.633E+01 0.278E+00 -.517E+02   0.667E-13 -.894E-12 0.142E-12   -.633E+01 -.281E+00 0.517E+02   0.242E-02 -.187E-02 0.888E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93540      0.73241      0.42376        -0.003249     -0.001533      0.000570
      2.97319      0.74951      7.31224         0.004659      0.001745     -0.001551
      2.87347      0.69851     14.27592        -0.000910     -0.001031     -0.000632
      1.83625      7.53096      6.45063         0.002762      0.003554     -0.001191
      1.80392      7.51581     13.35853        -0.000002      0.001008      0.000221
      1.83756      7.53082     20.26794         0.003778      0.001203     -0.002060
      7.53922      2.10370      0.46740         0.015278     -0.007416      0.006672
      7.41533      2.18608      7.34725        -0.000332     -0.002306      0.000961
      7.52538      2.12236     14.28293         0.005835     -0.002342      0.001385
     -2.79614      6.19313      6.38361         0.001059      0.000456      0.001335
     -2.64171      6.08786     13.35578        -0.001784      0.003592     -0.001235
     -2.66292      6.10943     20.24540        -0.005024      0.004981     -0.001272
      3.94703      5.45195      0.47004        -0.002155      0.017620      0.005272
      3.94429      5.30664      7.35751         0.000537      0.002703      0.001989
      3.94675      5.45086     14.28451        -0.001166      0.005899      0.002858
      0.84463      2.79058      6.38891         0.000336     -0.002717     -0.002594
      0.83488      2.94196     13.35454         0.001097     -0.005690     -0.002178
      0.83838      2.91841     20.24233         0.000733     -0.007533     -0.001526
      2.00399      7.60480      3.95137         0.000367     -0.000472     -0.000859
      1.99421      7.62761     10.86669         0.002964      0.001060      0.000716
      2.00006      7.62799     17.77087        -0.003556     -0.004584     -0.001842
      2.81762      0.68098      2.92439         0.008690      0.006693      0.001119
      2.75181      0.62986      9.80657        -0.006192     -0.003781     -0.003325
      2.86720      0.70315     16.77896         0.002106      0.000958     -0.000013
     -2.71706      6.11876      3.88201         0.001412     -0.002889      0.000880
     -2.81677      6.17931     10.86215         0.005769     -0.004383     -0.001778
     -2.77535      6.14935     17.74737         0.003365     -0.003338     -0.001025
      7.52117      2.14874      2.97395        -0.010859      0.007642      0.005606
      7.58387      2.10687      9.83868        -0.003037      0.003341      0.001326
      7.50213      2.13941     16.78655        -0.004444      0.002272      0.001237
      0.82671      2.85784      3.88697        -0.000256      0.004269     -0.003038
      0.82651      2.73723     10.86119        -0.001440      0.004842     -0.002438
      0.83484      2.78404     17.74427         0.000037      0.005311     -0.003006
      3.96059      5.42945      2.97554        -0.001214     -0.012808      0.006000
      3.95066      5.51326      9.84789         0.003753     -0.006769      0.002319
      3.96343      5.43024     16.78766        -0.000954     -0.004813      0.002695
     -0.84933      4.03280      1.68992        -0.003692      0.004025      0.001762
     -0.83151      4.02604      8.58320         0.001237     -0.002066     -0.001551
     -0.84661      4.02793     15.52468        -0.001198      0.001302      0.001222
      5.63669      4.24010      5.16701        -0.001116     -0.000724      0.001816
      5.61785      4.24699     12.10550        -0.000258      0.000286      0.001375
      5.63110      4.23723     19.01095        -0.002022      0.000349     -0.000432
      1.71422      5.51596      1.72713        -0.001014     -0.001024      0.005214
      1.71174      5.52268      8.61604         0.001111      0.000327      0.002700
      1.71568      5.52823     15.54150        -0.000779     -0.001093      0.003114
      3.07806      2.77135      5.13678         0.000481     -0.000663     -0.003328
      3.06662      2.73570     12.08949         0.001149     -0.000099     -0.003126
      3.07528      2.76296     18.98529        -0.000853     -0.003789     -0.003996
     -0.86418      6.98868      1.68745        -0.004271      0.001734      0.002169
     -0.87345      6.98566      8.58493         0.001105      0.000288      0.000435
     -0.85980      6.99088     15.52888         0.002470      0.000908      0.000771
      5.67014      1.28981      5.17955        -0.005613     -0.000915     -0.002060
      5.64528      1.28660     12.10069         0.001468      0.002021     -0.001231
      5.63802      1.27982     19.00754         0.003856      0.000578      0.001561
      5.03339      1.01837      1.76853         0.004749      0.000683     -0.006191
      5.01479      1.02203      8.73336        -0.001400      0.001554      0.004914
      5.02486      1.03126     15.54089         0.000254      0.000886     -0.002642
     -0.24020      7.26654      5.07096         0.002867     -0.004594      0.003679
     -0.25658      7.25627     11.96421         0.002440      0.001307     -0.002160
     -0.23297      7.23713     18.89529        -0.001738      0.002214      0.007493
      6.14935      3.81095      1.68811        -0.000783     -0.001132     -0.016477
      6.15854      3.86347      8.71011        -0.000207      0.001534     -0.006834
      6.14889      3.82971     15.52251         0.000145      0.000698     -0.005920
     -1.36395      4.47966      5.20749        -0.001050     -0.001121      0.003559
     -1.37711      4.42462     11.97925         0.001036      0.000030      0.007508
     -1.36302      4.42408     18.92971        -0.002405     -0.000666      0.007601
      3.17470      3.40677      1.71526         0.001849      0.001753     -0.016794
      3.13548      3.38985      8.73624        -0.001678     -0.001174     -0.003514
      3.16354      3.40972     15.53521        -0.000944     -0.000322     -0.005863
      1.60263      4.86456      5.16969        -0.001049     -0.000553      0.003161
      1.63425      4.86484     11.96960         0.000055     -0.000618      0.002712
      1.63082      4.87930     18.90837        -0.001597     -0.001457      0.007231
      0.04275      0.00060      1.79537        -0.003960      0.000023      0.007480
      4.75308      8.27043      8.21790        -0.000274     -0.000534     -0.001375
      0.00354      0.00010     15.71304         0.001024     -0.000157      0.004106
      4.70613      8.26886      5.02724         0.007407      0.000884      0.005671
      0.00060     -0.00023     12.47791        -0.000317     -0.000520     -0.009309
     -4.75551      8.27309     19.28472        -0.000008     -0.000516     -0.010268
      1.20973      2.11982      1.66350         0.000501     -0.000110     -0.002302
      1.16670      2.03578      8.61814        -0.001107     -0.001186     -0.003749
      1.20516      2.08185     15.51360        -0.001079     -0.000456     -0.000726
      3.58473      6.10692      5.21675        -0.001436      0.000424     -0.000083
      3.59361      6.23211     12.07653        -0.000868     -0.001261     -0.000053
      3.59811      6.20875     18.98610         0.000349     -0.002175      0.001557
      2.40208      8.26323      1.70035         0.004448     -0.000901      0.001876
      7.17964      0.01046      8.63315        -0.001057      0.000104      0.000780
      2.37646      8.26810     15.52045         0.000199     -0.000248      0.001125
      2.35730      0.00974      5.13738         0.005976     -0.000219      0.004080
     -2.41920      8.27194     12.06371         0.001252     -0.000850     -0.000994
     -2.37244      8.26669     18.97243         0.000704     -0.000317     -0.002050
      5.99382      6.15981      1.66980         0.001788     -0.002721     -0.000099
      5.94508      6.24332      8.62678         0.000048      0.001867     -0.001331
     -3.56779      6.19062     15.51638        -0.001697     -0.000364     -0.000174
     -1.21381      2.14201      5.20143        -0.002883     -0.001909      0.000702
     -1.17592      2.04303     12.07265        -0.000634      0.000078     -0.001475
     -1.18240      2.05694     18.97898         0.000853      0.001631      0.000654
      0.03488      5.57250      6.88536        -0.000149     -0.001589      0.001134
      0.00641      5.51751     13.77727         0.001116      0.001888      0.001356
      0.01840      5.52432     20.69212        -0.001960      0.000552      0.004165
      4.77188      2.74416      6.91818        -0.002981     -0.001678     -0.003113
      4.77063      2.75222     13.80767        -0.002298     -0.001491     -0.003753
      4.76221      2.72658     20.71176        -0.002178     -0.002260     -0.004349
      4.80422      2.76130      3.45553         0.000557      0.004568     -0.005185
      4.78969      2.76944     10.40092         0.003590      0.004949     -0.000556
      4.78973      2.76304     17.27606         0.000180      0.001123     -0.002264
     -0.02346      5.50001      3.40851        -0.001634     -0.000470      0.003630
     -0.00917      5.50974     10.29693        -0.002199     -0.001808      0.001921
     -0.00733      5.50175     17.21520        -0.001228     -0.002133      0.004626
      3.67490      0.24724      1.70344         0.000631     -0.000443      0.002684
      3.66353      0.24653      8.61013         0.000661     -0.002300     -0.000522
      3.67157      0.24862     15.53209         0.001241     -0.000286     -0.000938
      1.12168      8.02959      5.16104         0.001302      0.000166      0.003580
      1.09858      8.02580     12.07165         0.001394      0.000154     -0.001019
      1.11435      8.02327     18.98343         0.001977     -0.002974      0.001602
      7.51065      3.04283      1.70445         0.000572      0.000772     -0.002557
      7.50051      3.06992      8.62254         0.000837      0.002059     -0.002138
      7.50366      3.04970     15.52960         0.000304      0.000730     -0.001279
     -2.73038      5.23875      5.16061         0.000499     -0.001735      0.001934
     -2.72226      5.21353     12.07515         0.001695      0.001273      0.001496
     -2.71335      5.20716     18.98174         0.000384      0.002522      0.000363
      3.16541      4.96996      1.72394        -0.002997      0.001472     -0.000208
      3.15058      4.94795      8.64417        -0.001529     -0.001064      0.000084
      3.16300      4.97306     15.53884        -0.000742     -0.000144      0.000461
      1.62162      3.30065      5.14425        -0.001323      0.001235     -0.000838
      1.62403      3.30554     12.06694        -0.001254     -0.001171     -0.001366
      1.62992      3.31863     18.96706        -0.002176     -0.000697     -0.000400
      4.17532      8.22896      4.20591         0.008856      0.002094      0.009024
     -4.77210      8.27192     13.45656         0.000151      0.000063     -0.008222
      0.05045      0.00208     20.26457        -0.001313      0.000182     -0.009704
      0.32043      0.01842      2.73407        -0.017340      0.000958      0.011022
      4.71235      8.26815      7.23805        -0.003776     -0.000599     -0.000024
     -4.76971      8.27064     16.69109         0.001329      0.000303      0.005840
 -----------------------------------------------------------------------------------
    total drift:                                0.003923     -0.004632     -0.008946


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63597545 eV

  energy  without entropy=     -934.63597545  energy(sigma->0) =     -934.63597545
 
 d Force = 0.2438091E-03[ 0.232E-03, 0.255E-03]  d Energy = 0.2468095E-03-0.300E-05
 d Force = 0.2562093E-01[ 0.258E-01, 0.254E-01]  d Ewald  = 0.2562069E-01 0.234E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.23027      0.55914     -0.11913
      0.55914    -44.04410      0.01767
     -0.11913      0.01767    -45.97013
  FORCES: max atom, RMS     0.020569    0.006228
  FORCE total and by dimension    0.071554    0.017620
  Stress total and by dimension   79.274759   47.230267
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.988E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.3028
 eigenvalue spectrum of G is  6.6703  3.9354


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61313.23 KBytes
  max/ min on nodes  :       5743.44       4784.43

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.27: real time    9.31


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.86: real time    1.87
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.95: real time    1.95

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) :-0.1255942E-03  (-0.4493679E-02)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603715 magnetization 

 Broyden mixing:
  rms(total) = 0.37540E-02    rms(broyden)= 0.37198E-02
  rms(prec ) = 0.38247E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.32413299
  -Hartree energ DENC   =    -17283.64641457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55143539
  PAW double counting   =    101737.94870442  -101734.22005319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59304305
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63610160 eV

  energy without entropy =     -934.63610160  energy(sigma->0) =     -934.63610160


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1002434E-03  (-0.1107202E-03)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603785 magnetization 

 Broyden mixing:
  rms(total) = 0.17770E-02    rms(broyden)= 0.17693E-02
  rms(prec ) = 0.18655E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9238
  0.9238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.32413299
  -Hartree energ DENC   =    -17283.64273560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55108288
  PAW double counting   =    101738.02696321  -101734.29849821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59628352
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63620184 eV

  energy without entropy =     -934.63620184  energy(sigma->0) =     -934.63620184


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.42

 eigenvalue-minimisations  :  4936
 total energy-change (2. order) : 0.8387768E-05  (-0.3556795E-05)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603439 magnetization 

 Broyden mixing:
  rms(total) = 0.11342E-02    rms(broyden)= 0.11332E-02
  rms(prec ) = 0.11960E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6360
  1.0358  2.2362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.32413299
  -Hartree energ DENC   =    -17283.64761418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55134354
  PAW double counting   =    101738.04323495  -101734.31471533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59171183
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63619345 eV

  energy without entropy =     -934.63619345  energy(sigma->0) =     -934.63619345


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

 eigenvalue-minimisations  :  3916
 total energy-change (2. order) : 0.1876979E-05  (-0.1922775E-05)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603071 magnetization 

 Broyden mixing:
  rms(total) = 0.30420E-03    rms(broyden)= 0.30364E-03
  rms(prec ) = 0.32028E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4082
  2.2017  1.0115  1.0115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.32413299
  -Hartree energ DENC   =    -17283.65096822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55144750
  PAW double counting   =    101738.04389164  -101734.31503362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58879829
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63619158 eV

  energy without entropy =     -934.63619158  energy(sigma->0) =     -934.63619158


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.98

 eigenvalue-minimisations  :  2475
 total energy-change (2. order) : 0.3948517E-06  (-0.1727469E-07)
 number of electron     864.0000081 magnetization 
 augmentation part      122.8603071 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.32413299
  -Hartree energ DENC   =    -17283.64950494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55134196
  PAW double counting   =    101738.04085745  -101734.31193582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59021923
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63619118 eV

  energy without entropy =     -934.63619118  energy(sigma->0) =     -934.63619118


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




 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 -71.4984       2 -71.4745       3 -71.4847       4 -71.4992       5 -71.4762
       6 -71.4843       7 -71.5214       8 -71.5028       9 -71.4840      10 -71.5393
      11 -71.4676      12 -71.4917      13 -71.5057      14 -71.5296      15 -71.4803
      16 -71.5229      17 -71.4654      18 -71.4993      19 -71.5242      20 -71.4940
      21 -71.4863      22 -71.4936      23 -71.4894      24 -71.4538      25 -71.5115
      26 -71.4875      27 -71.4973      28 -71.4973      29 -71.5018      30 -71.4522
      31 -71.4965      32 -71.4822      33 -71.5028      34 -71.4823      35 -71.5110
      36 -71.4503      37 -71.7364      38 -71.7316      39 -71.7036      40 -71.7576
      41 -71.7272      42 -71.7041      43 -71.7232      44 -71.7515      45 -71.6990
      46 -71.7378      47 -71.7255      48 -71.7106      49 -71.7017      50 -71.7494
      51 -71.6970      52 -71.6971      53 -71.7280      54 -71.7115      55 -71.6969
      56 -71.7100      57 -71.6921      58 -71.6898      59 -71.6954      60 -71.6927
      61 -71.7328      62 -71.7019      63 -71.6926      64 -71.7779      65 -71.6937
      66 -71.6884      67 -71.7170      68 -71.7041      69 -71.6898      70 -71.7539
      71 -71.6890      72 -71.6890      73 -71.2635      74 -71.0299      75 -71.2190
      76 -71.3351      77 -71.0661      78 -71.1082      79 -44.6355      80 -44.6164
      81 -44.6018      82 -44.6955      83 -44.5958      84 -44.6088      85 -44.6803
      86 -44.6036      87 -44.6103      88 -44.7512      89 -44.6134      90 -44.5987
      91 -44.6088      92 -44.6304      93 -44.6021      94 -44.6379      95 -44.5954
      96 -44.6164      97 -44.8565      98 -44.9592      99 -44.9163     100 -44.9832
     101 -44.8283     102 -44.8456     103 -44.8466     104 -44.8433     105 -44.8710
     106 -44.8711     107 -44.8496     108 -44.7706     109 -86.5480     110 -86.5549
     111 -86.5284     112 -86.5559     113 -86.5450     114 -86.5409     115 -86.5668
     116 -86.5538     117 -86.5287     118 -86.5903     119 -86.5398     120 -86.5397
     121 -86.5537     122 -86.5677     123 -86.5272     124 -86.5720     125 -86.5382
     126 -86.5447     127 -36.2256     128 -35.7096     129 -35.7307     130 -36.0865
     131 -35.5936     132 -35.9722
 
 
 
 E-fermi :   2.0635     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0883      2.00000
      2     -36.0647      2.00000
      3     -36.0273      2.00000
      4     -35.9909      2.00000
      5     -35.9891      2.00000
      6     -35.9795      2.00000
      7     -35.9701      2.00000
      8     -35.9685      2.00000
      9     -35.9653      2.00000
     10     -35.9564      2.00000
     11     -35.9436      2.00000
     12     -35.8952      2.00000
     13     -35.8668      2.00000
     14     -35.8231      2.00000
     15     -35.8011      2.00000
     16     -35.7681      2.00000
     17     -35.7626      2.00000
     18     -35.7514      2.00000
     19     -35.7396      2.00000
     20     -35.7381      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7346      2.00000
     24     -35.7318      2.00000
     25     -35.7277      2.00000
     26     -35.7272      2.00000
     27     -35.7262      2.00000
     28     -35.7231      2.00000
     29     -35.7192      2.00000
     30     -35.7174      2.00000
     31     -18.3232      2.00000
     32     -18.2987      2.00000
     33     -18.2941      2.00000
     34     -18.2884      2.00000
     35     -18.2721      2.00000
     36     -18.2567      2.00000
     37     -18.2532      2.00000
     38     -18.2493      2.00000
     39     -18.2425      2.00000
     40     -18.2240      2.00000
     41     -18.2167      2.00000
     42     -18.1705      2.00000
     43     -18.1649      2.00000
     44     -18.1592      2.00000
     45     -18.1548      2.00000
     46     -18.1442      2.00000
     47     -18.0726      2.00000
     48     -18.0619      2.00000
     49     -17.5651      2.00000
     50     -17.4486      2.00000
     51     -17.4453      2.00000
     52     -17.3117      2.00000
     53     -17.2906      2.00000
     54     -17.2724      2.00000
     55     -17.2557      2.00000
     56     -17.2518      2.00000
     57     -17.2359      2.00000
     58     -17.2316      2.00000
     59     -17.2248      2.00000
     60     -17.2239      2.00000
     61     -17.2128      2.00000
     62     -17.1865      2.00000
     63     -17.1833      2.00000
     64     -17.1818      2.00000
     65     -17.1780      2.00000
     66     -17.1738      2.00000
     67     -17.1606      2.00000
     68     -17.1433      2.00000
     69     -17.1275      2.00000
     70     -17.1136      2.00000
     71     -17.1091      2.00000
     72     -17.1033      2.00000
     73     -17.0955      2.00000
     74     -17.0861      2.00000
     75     -17.0834      2.00000
     76     -17.0793      2.00000
     77     -17.0748      2.00000
     78     -17.0725      2.00000
     79     -17.0715      2.00000
     80     -17.0580      2.00000
     81     -17.0571      2.00000
     82     -17.0463      2.00000
     83     -17.0400      2.00000
     84     -17.0369      2.00000
     85     -17.0347      2.00000
     86     -17.0289      2.00000
     87     -17.0264      2.00000
     88     -17.0037      2.00000
     89     -16.9895      2.00000
     90     -16.9655      2.00000
     91     -16.9622      2.00000
     92     -16.9551      2.00000
     93     -16.9484      2.00000
     94     -16.9415      2.00000
     95     -16.9356      2.00000
     96     -16.9131      2.00000
     97     -16.9044      2.00000
     98     -16.8993      2.00000
     99     -16.8954      2.00000
    100     -16.8931      2.00000
    101     -16.8899      2.00000
    102     -16.8850      2.00000
    103     -16.8803      2.00000
    104     -16.8760      2.00000
    105     -16.8739      2.00000
    106     -16.8726      2.00000
    107     -16.8688      2.00000
    108     -16.8608      2.00000
    109     -16.8556      2.00000
    110     -16.8544      2.00000
    111     -16.8470      2.00000
    112     -16.8422      2.00000
    113     -16.8377      2.00000
    114     -16.8365      2.00000
    115     -16.8307      2.00000
    116     -16.8098      2.00000
    117     -16.8050      2.00000
    118     -16.7940      2.00000
    119     -16.7878      2.00000
    120     -16.7810      2.00000
    121     -16.7803      2.00000
    122     -16.7388      2.00000
    123     -16.7318      2.00000
    124     -16.7059      2.00000
    125     -16.6951      2.00000
    126     -16.6920      2.00000
    127     -16.6902      2.00000
    128     -16.6889      2.00000
    129     -16.6857      2.00000
    130     -16.6815      2.00000
    131     -16.6465      2.00000
    132     -16.6419      2.00000
    133     -16.6395      2.00000
    134     -16.6315      2.00000
    135     -16.6105      2.00000
    136     -16.6103      2.00000
    137     -16.5990      2.00000
    138     -16.5963      2.00000
    139     -15.5866      2.00000
    140     -15.4470      2.00000
    141     -15.4384      2.00000
    142     -15.4357      2.00000
    143     -15.4257      2.00000
    144     -15.3870      2.00000
    145     -15.3837      2.00000
    146     -15.3777      2.00000
    147     -15.3717      2.00000
    148     -15.3635      2.00000
    149     -15.3543      2.00000
    150     -15.3444      2.00000
    151     -15.3205      2.00000
    152     -15.3168      2.00000
    153     -15.3114      2.00000
    154     -15.3086      2.00000
    155     -15.2619      2.00000
    156     -15.2409      2.00000
    157     -15.2378      2.00000
    158     -15.2349      2.00000
    159     -15.2279      2.00000
    160     -15.2267      2.00000
    161     -15.2195      2.00000
    162     -15.2056      2.00000
    163     -15.2038      2.00000
    164     -15.1917      2.00000
    165     -15.1888      2.00000
    166     -15.1853      2.00000
    167     -15.1815      2.00000
    168     -15.1768      2.00000
    169     -15.1698      2.00000
    170     -15.1674      2.00000
    171     -15.1627      2.00000
    172     -15.1540      2.00000
    173     -15.1431      2.00000
    174     -15.1398      2.00000
    175     -15.1211      2.00000
    176     -15.0945      2.00000
    177     -15.0936      2.00000
    178     -15.0905      2.00000
    179     -15.0875      2.00000
    180     -15.0838      2.00000
    181     -15.0805      2.00000
    182     -15.0557      2.00000
    183     -15.0549      2.00000
    184     -15.0452      2.00000
    185     -15.0406      2.00000
    186     -15.0356      2.00000
    187     -15.0321      2.00000
    188     -15.0156      2.00000
    189     -15.0106      2.00000
    190     -14.9570      2.00000
    191     -14.9502      2.00000
    192     -14.9482      2.00000
    193     -14.9333      2.00000
    194     -14.8060      2.00000
    195     -14.7878      2.00000
    196     -14.6646      2.00000
    197     -14.6362      2.00000
    198     -14.5960      2.00000
    199      -5.3284      2.00000
    200      -5.1807      2.00000
    201      -5.1788      2.00000
    202      -5.0022      2.00000
    203      -4.9982      2.00000
    204      -4.9322      2.00000
    205      -4.9277      2.00000
    206      -4.9111      2.00000
    207      -4.9093      2.00000
    208      -4.9030      2.00000
    209      -4.8963      2.00000
    210      -4.8528      2.00000
    211      -4.8432      2.00000
    212      -4.8283      2.00000
    213      -4.8241      2.00000
    214      -4.8228      2.00000
    215      -4.8124      2.00000
    216      -4.8104      2.00000
    217      -3.2885      2.00000
    218      -3.1300      2.00000
    219      -3.0815      2.00000
    220      -3.0739      2.00000
    221      -3.0419      2.00000
    222      -3.0247      2.00000
    223      -3.0183      2.00000
    224      -3.0151      2.00000
    225      -3.0098      2.00000
    226      -2.9924      2.00000
    227      -2.9891      2.00000
    228      -2.9840      2.00000
    229      -2.9820      2.00000
    230      -2.9794      2.00000
    231      -2.9751      2.00000
    232      -2.9361      2.00000
    233      -2.9308      2.00000
    234      -2.9246      2.00000
    235      -2.8691      2.00000
    236      -2.8596      2.00000
    237      -2.8061      2.00000
    238      -2.7818      2.00000
    239      -2.7734      2.00000
    240      -2.7462      2.00000
    241      -2.7443      2.00000
    242      -2.7263      2.00000
    243      -2.6903      2.00000
    244      -2.6517      2.00000
    245      -2.6449      2.00000
    246      -2.6435      2.00000
    247      -2.6387      2.00000
    248      -2.6303      2.00000
    249      -2.6134      2.00000
    250      -2.6011      2.00000
    251      -2.5733      2.00000
    252      -2.5587      2.00000
    253      -2.5521      2.00000
    254      -2.5475      2.00000
    255      -2.5436      2.00000
    256      -2.5415      2.00000
    257      -2.5056      2.00000
    258      -2.4808      2.00000
    259      -2.4734      2.00000
    260      -2.4686      2.00000
    261      -2.4606      2.00000
    262      -2.4580      2.00000
    263      -2.4433      2.00000
    264      -2.4248      2.00000
    265      -2.4238      2.00000
    266      -2.4190      2.00000
    267      -2.4114      2.00000
    268      -2.4105      2.00000
    269      -2.4042      2.00000
    270      -2.3580      2.00000
    271      -2.3333      2.00000
    272      -2.3306      2.00000
    273      -2.3011      2.00000
    274      -2.0372      2.00000
    275      -1.9029      2.00000
    276      -1.7400      2.00000
    277      -1.1080      2.00000
    278      -1.0910      2.00000
    279      -1.0820      2.00000
    280      -1.0579      2.00000
    281      -1.0426      2.00000
    282      -1.0096      2.00000
    283      -0.8880      2.00000
    284      -0.8732      2.00000
    285      -0.8691      2.00000
    286      -0.8586      2.00000
    287      -0.7940      2.00000
    288      -0.7849      2.00000
    289      -0.7464      2.00000
    290      -0.7359      2.00000
    291      -0.7175      2.00000
    292      -0.6922      2.00000
    293      -0.6869      2.00000
    294      -0.6850      2.00000
    295      -0.6728      2.00000
    296      -0.6654      2.00000
    297      -0.6489      2.00000
    298      -0.6135      2.00000
    299      -0.5309      2.00000
    300      -0.5184      2.00000
    301      -0.5152      2.00000
    302      -0.5056      2.00000
    303      -0.5044      2.00000
    304      -0.4982      2.00000
    305      -0.4937      2.00000
    306      -0.4716      2.00000
    307      -0.4639      2.00000
    308      -0.4616      2.00000
    309      -0.4525      2.00000
    310      -0.4452      2.00000
    311      -0.4356      2.00000
    312      -0.4022      2.00000
    313      -0.3986      2.00000
    314      -0.3905      2.00000
    315      -0.3803      2.00000
    316      -0.3603      2.00000
    317      -0.3514      2.00000
    318      -0.3469      2.00000
    319      -0.3345      2.00000
    320      -0.3238      2.00000
    321      -0.3149      2.00000
    322      -0.2987      2.00000
    323      -0.2954      2.00000
    324      -0.2787      2.00000
    325      -0.2699      2.00000
    326      -0.2618      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0615      2.00000
    330      -0.0581      2.00000
    331       0.0077      2.00000
    332       0.0174      2.00000
    333       0.0392      2.00000
    334       0.0433      2.00000
    335       0.0465      2.00000
    336       0.0493      2.00000
    337       0.0522      2.00000
    338       0.0999      2.00000
    339       0.1049      2.00000
    340       0.1171      2.00000
    341       0.1229      2.00000
    342       0.1295      2.00000
    343       0.1373      2.00000
    344       0.1742      2.00000
    345       0.1840      2.00000
    346       0.1897      2.00000
    347       0.1918      2.00000
    348       0.1966      2.00000
    349       0.2042      2.00000
    350       0.2061      2.00000
    351       0.2391      2.00000
    352       0.2463      2.00000
    353       0.2560      2.00000
    354       0.2628      2.00000
    355       0.2764      2.00000
    356       0.2810      2.00000
    357       0.2922      2.00000
    358       0.2954      2.00000
    359       0.3755      2.00000
    360       0.3897      2.00000
    361       0.4083      2.00000
    362       0.4136      2.00000
    363       0.4219      2.00000
    364       0.4570      2.00000
    365       0.4722      2.00000
    366       0.6860      2.00000
    367       0.8718      2.00000
    368       0.8948      2.00000
    369       0.9253      2.00000
    370       0.9446      2.00000
    371       0.9504      2.00000
    372       0.9613      2.00000
    373       0.9813      2.00000
    374       0.9919      2.00000
    375       0.9935      2.00000
    376       0.9977      2.00000
    377       1.0265      2.00000
    378       1.0399      2.00000
    379       1.0644      2.00000
    380       1.1281      2.00000
    381       1.1318      2.00000
    382       1.1904      2.00000
    383       1.1971      2.00000
    384       1.2049      2.00000
    385       1.2413      2.00000
    386       1.2421      2.00000
    387       1.2495      2.00000
    388       1.2527      2.00000
    389       1.2567      2.00000
    390       1.2599      2.00000
    391       1.2673      2.00000
    392       1.2706      2.00000
    393       1.2968      2.00000
    394       1.3008      2.00000
    395       1.3078      2.00000
    396       1.3088      2.00000
    397       1.3216      2.00000
    398       1.3399      2.00000
    399       1.3625      2.00000
    400       1.3775      2.00000
    401       1.3838      2.00000
    402       1.3979      2.00000
    403       1.4092      2.00000
    404       1.4271      2.00000
    405       1.4304      2.00000
    406       1.4434      2.00000
    407       1.4576      2.00000
    408       1.4855      2.00000
    409       1.4906      2.00000
    410       1.5316      2.00000
    411       1.5381      2.00000
    412       1.5402      2.00000
    413       1.5693      2.00000
    414       1.5702      2.00000
    415       1.6324      2.00000
    416       1.6356      2.00000
    417       1.6456      2.00000
    418       1.6542      2.00000
    419       1.6590      2.00000
    420       1.6808      2.00000
    421       1.6880      2.00000
    422       1.6883      2.00000
    423       1.6985      2.00000
    424       1.7088      2.00000
    425       1.7179      2.00000
    426       1.7281      2.00000
    427       1.7373      2.00000
    428       1.7440      2.00000
    429       1.7675      2.00000
    430       1.7836      2.00000
    431       1.8019      2.00000
    432       1.8069      2.00000
    433       7.1164      0.00000
    434       7.7041      0.00000
    435       7.8081      0.00000
    436       8.1710      0.00000
    437       8.3834      0.00000
    438       8.4671      0.00000
    439       8.4943      0.00000
    440       8.5172      0.00000
    441       8.5374      0.00000
    442       8.5618      0.00000
    443       8.5648      0.00000
    444       8.5775      0.00000
    445       8.5857      0.00000
    446       8.5971      0.00000
    447       8.6352      0.00000
    448       8.6494      0.00000
    449       8.6716      0.00000
    450       8.6955      0.00000
    451       8.7219      0.00000
    452       8.7268      0.00000
    453       8.7349      0.00000
    454       8.7415      0.00000
    455       8.7854      0.00000
    456       8.8024      0.00000
    457       8.8890      0.00000
    458       8.9250      0.00000
    459       8.9336      0.00000
    460       8.9820      0.00000
    461       9.0178      0.00000
    462       9.0329      0.00000
    463       9.0360      0.00000
    464       9.0504      0.00000
    465       9.0550      0.00000
    466       9.0637      0.00000
    467       9.0752      0.00000
    468       9.0825      0.00000
    469       9.0905      0.00000
    470       9.1272      0.00000
    471       9.1378      0.00000
    472       9.1597      0.00000
    473       9.1915      0.00000
    474       9.2013      0.00000
    475       9.2196      0.00000
    476       9.2356      0.00000
    477       9.2425      0.00000
    478       9.2447      0.00000
    479       9.2584      0.00000
    480       9.2601      0.00000
    481       9.2646      0.00000
    482       9.2795      0.00000
    483       9.2850      0.00000
    484       9.2956      0.00000
    485       9.3263      0.00000
    486       9.3382      0.00000
    487       9.3574      0.00000
    488       9.3715      0.00000
    489       9.3812      0.00000
    490       9.4689      0.00000
    491       9.4928      0.00000
    492       9.5004      0.00000
    493       9.5067      0.00000
    494       9.5222      0.00000
    495       9.5265      0.00000
    496       9.5353      0.00000
    497       9.5398      0.00000
    498       9.5498      0.00000
    499       9.5556      0.00000
    500       9.5662      0.00000
    501       9.5714      0.00000
    502       9.5781      0.00000
    503       9.5898      0.00000
    504       9.5949      0.00000
    505       9.6091      0.00000
    506       9.6148      0.00000
    507       9.6341      0.00000
    508       9.6466      0.00000
    509       9.6614      0.00000
    510       9.6673      0.00000
    511       9.6752      0.00000
    512       9.6774      0.00000
    513       9.6953      0.00000
    514       9.6986      0.00000
    515       9.7063      0.00000
    516       9.7267      0.00000
    517       9.7377      0.00000
    518       9.7459      0.00000
    519       9.7862      0.00000
    520       9.7995      0.00000
    521       9.8026      0.00000
    522       9.8205      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0883      2.00000
      2     -36.0647      2.00000
      3     -36.0273      2.00000
      4     -35.9909      2.00000
      5     -35.9891      2.00000
      6     -35.9795      2.00000
      7     -35.9701      2.00000
      8     -35.9685      2.00000
      9     -35.9653      2.00000
     10     -35.9564      2.00000
     11     -35.9436      2.00000
     12     -35.8952      2.00000
     13     -35.8668      2.00000
     14     -35.8231      2.00000
     15     -35.8011      2.00000
     16     -35.7681      2.00000
     17     -35.7626      2.00000
     18     -35.7514      2.00000
     19     -35.7396      2.00000
     20     -35.7381      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7346      2.00000
     24     -35.7318      2.00000
     25     -35.7277      2.00000
     26     -35.7272      2.00000
     27     -35.7262      2.00000
     28     -35.7231      2.00000
     29     -35.7192      2.00000
     30     -35.7174      2.00000
     31     -18.3196      2.00000
     32     -18.3035      2.00000
     33     -18.2924      2.00000
     34     -18.2890      2.00000
     35     -18.2811      2.00000
     36     -18.2780      2.00000
     37     -18.2586      2.00000
     38     -18.2482      2.00000
     39     -18.2336      2.00000
     40     -18.2258      2.00000
     41     -18.2174      2.00000
     42     -18.2057      2.00000
     43     -18.1636      2.00000
     44     -18.1622      2.00000
     45     -18.1271      2.00000
     46     -18.1225      2.00000
     47     -18.1158      2.00000
     48     -18.0241      2.00000
     49     -17.4198      2.00000
     50     -17.3959      2.00000
     51     -17.3684      2.00000
     52     -17.3657      2.00000
     53     -17.3488      2.00000
     54     -17.3426      2.00000
     55     -17.2814      2.00000
     56     -17.2535      2.00000
     57     -17.2430      2.00000
     58     -17.2274      2.00000
     59     -17.2238      2.00000
     60     -17.2227      2.00000
     61     -17.2101      2.00000
     62     -17.2024      2.00000
     63     -17.1937      2.00000
     64     -17.1804      2.00000
     65     -17.1721      2.00000
     66     -17.1619      2.00000
     67     -17.1550      2.00000
     68     -17.1490      2.00000
     69     -17.1410      2.00000
     70     -17.1313      2.00000
     71     -17.1232      2.00000
     72     -17.1205      2.00000
     73     -17.1115      2.00000
     74     -17.1078      2.00000
     75     -17.1016      2.00000
     76     -17.0892      2.00000
     77     -17.0778      2.00000
     78     -17.0580      2.00000
     79     -17.0569      2.00000
     80     -17.0526      2.00000
     81     -17.0456      2.00000
     82     -17.0425      2.00000
     83     -17.0375      2.00000
     84     -17.0352      2.00000
     85     -17.0184      2.00000
     86     -17.0161      2.00000
     87     -17.0030      2.00000
     88     -16.9941      2.00000
     89     -16.9892      2.00000
     90     -16.9749      2.00000
     91     -16.9641      2.00000
     92     -16.9511      2.00000
     93     -16.9394      2.00000
     94     -16.9363      2.00000
     95     -16.9234      2.00000
     96     -16.9210      2.00000
     97     -16.9146      2.00000
     98     -16.9093      2.00000
     99     -16.9010      2.00000
    100     -16.8967      2.00000
    101     -16.8895      2.00000
    102     -16.8869      2.00000
    103     -16.8861      2.00000
    104     -16.8856      2.00000
    105     -16.8701      2.00000
    106     -16.8667      2.00000
    107     -16.8628      2.00000
    108     -16.8606      2.00000
    109     -16.8581      2.00000
    110     -16.8511      2.00000
    111     -16.8448      2.00000
    112     -16.8416      2.00000
    113     -16.8348      2.00000
    114     -16.8279      2.00000
    115     -16.8250      2.00000
    116     -16.8053      2.00000
    117     -16.7973      2.00000
    118     -16.7949      2.00000
    119     -16.7892      2.00000
    120     -16.7841      2.00000
    121     -16.7822      2.00000
    122     -16.7636      2.00000
    123     -16.7403      2.00000
    124     -16.7310      2.00000
    125     -16.7162      2.00000
    126     -16.7109      2.00000
    127     -16.6884      2.00000
    128     -16.6782      2.00000
    129     -16.6610      2.00000
    130     -16.6586      2.00000
    131     -16.6443      2.00000
    132     -16.6357      2.00000
    133     -16.6261      2.00000
    134     -16.6249      2.00000
    135     -16.6202      2.00000
    136     -16.6189      2.00000
    137     -16.6019      2.00000
    138     -16.6003      2.00000
    139     -15.5173      2.00000
    140     -15.4817      2.00000
    141     -15.4310      2.00000
    142     -15.4251      2.00000
    143     -15.4199      2.00000
    144     -15.4175      2.00000
    145     -15.3849      2.00000
    146     -15.3827      2.00000
    147     -15.3718      2.00000
    148     -15.3536      2.00000
    149     -15.3496      2.00000
    150     -15.3438      2.00000
    151     -15.3420      2.00000
    152     -15.3260      2.00000
    153     -15.3156      2.00000
    154     -15.3102      2.00000
    155     -15.3061      2.00000
    156     -15.3017      2.00000
    157     -15.2617      2.00000
    158     -15.2571      2.00000
    159     -15.2524      2.00000
    160     -15.2510      2.00000
    161     -15.2185      2.00000
    162     -15.2162      2.00000
    163     -15.2086      2.00000
    164     -15.2059      2.00000
    165     -15.2004      2.00000
    166     -15.1948      2.00000
    167     -15.1800      2.00000
    168     -15.1762      2.00000
    169     -15.1663      2.00000
    170     -15.1618      2.00000
    171     -15.1335      2.00000
    172     -15.1252      2.00000
    173     -15.1153      2.00000
    174     -15.1101      2.00000
    175     -15.1050      2.00000
    176     -15.0900      2.00000
    177     -15.0836      2.00000
    178     -15.0786      2.00000
    179     -15.0740      2.00000
    180     -15.0678      2.00000
    181     -15.0653      2.00000
    182     -15.0625      2.00000
    183     -15.0573      2.00000
    184     -15.0492      2.00000
    185     -15.0457      2.00000
    186     -15.0394      2.00000
    187     -15.0366      2.00000
    188     -15.0021      2.00000
    189     -14.9970      2.00000
    190     -14.9727      2.00000
    191     -14.9524      2.00000
    192     -14.9462      2.00000
    193     -14.9040      2.00000
    194     -14.7890      2.00000
    195     -14.7759      2.00000
    196     -14.6638      2.00000
    197     -14.6343      2.00000
    198     -14.5934      2.00000
    199      -5.1922      2.00000
    200      -5.1262      2.00000
    201      -5.0830      2.00000
    202      -5.0760      2.00000
    203      -5.0095      2.00000
    204      -5.0045      2.00000
    205      -4.9956      2.00000
    206      -4.9346      2.00000
    207      -4.9278      2.00000
    208      -4.9224      2.00000
    209      -4.9178      2.00000
    210      -4.9027      2.00000
    211      -4.8446      2.00000
    212      -4.8444      2.00000
    213      -4.8227      2.00000
    214      -4.7906      2.00000
    215      -4.7869      2.00000
    216      -4.7378      2.00000
    217      -3.3123      2.00000
    218      -3.2661      2.00000
    219      -3.2513      2.00000
    220      -3.2212      2.00000
    221      -3.2100      2.00000
    222      -3.1928      2.00000
    223      -3.1885      2.00000
    224      -3.0147      2.00000
    225      -2.9975      2.00000
    226      -2.9808      2.00000
    227      -2.9701      2.00000
    228      -2.9617      2.00000
    229      -2.9524      2.00000
    230      -2.9355      2.00000
    231      -2.8929      2.00000
    232      -2.8849      2.00000
    233      -2.8753      2.00000
    234      -2.8653      2.00000
    235      -2.8631      2.00000
    236      -2.8509      2.00000
    237      -2.8437      2.00000
    238      -2.8210      2.00000
    239      -2.8103      2.00000
    240      -2.8005      2.00000
    241      -2.7909      2.00000
    242      -2.7876      2.00000
    243      -2.7388      2.00000
    244      -2.7217      2.00000
    245      -2.6673      2.00000
    246      -2.6478      2.00000
    247      -2.6410      2.00000
    248      -2.6185      2.00000
    249      -2.6146      2.00000
    250      -2.6123      2.00000
    251      -2.5888      2.00000
    252      -2.5778      2.00000
    253      -2.5594      2.00000
    254      -2.5361      2.00000
    255      -2.4874      2.00000
    256      -2.4708      2.00000
    257      -2.4560      2.00000
    258      -2.4495      2.00000
    259      -2.4439      2.00000
    260      -2.4333      2.00000
    261      -2.4286      2.00000
    262      -2.4172      2.00000
    263      -2.4152      2.00000
    264      -2.3793      2.00000
    265      -2.3708      2.00000
    266      -2.3524      2.00000
    267      -2.3393      2.00000
    268      -2.3351      2.00000
    269      -2.3284      2.00000
    270      -2.3192      2.00000
    271      -2.2824      2.00000
    272      -2.2584      2.00000
    273      -2.2181      2.00000
    274      -2.0373      2.00000
    275      -1.8981      2.00000
    276      -1.7175      2.00000
    277      -1.0568      2.00000
    278      -0.9887      2.00000
    279      -0.9828      2.00000
    280      -0.9823      2.00000
    281      -0.9774      2.00000
    282      -0.9676      2.00000
    283      -0.9485      2.00000
    284      -0.8413      2.00000
    285      -0.8403      2.00000
    286      -0.8251      2.00000
    287      -0.8001      2.00000
    288      -0.7947      2.00000
    289      -0.7886      2.00000
    290      -0.7758      2.00000
    291      -0.7542      2.00000
    292      -0.6702      2.00000
    293      -0.6670      2.00000
    294      -0.6180      2.00000
    295      -0.6129      2.00000
    296      -0.5863      2.00000
    297      -0.5738      2.00000
    298      -0.5715      2.00000
    299      -0.5556      2.00000
    300      -0.5526      2.00000
    301      -0.5521      2.00000
    302      -0.5493      2.00000
    303      -0.5333      2.00000
    304      -0.4943      2.00000
    305      -0.4906      2.00000
    306      -0.4817      2.00000
    307      -0.4739      2.00000
    308      -0.4699      2.00000
    309      -0.4572      2.00000
    310      -0.4501      2.00000
    311      -0.4450      2.00000
    312      -0.4388      2.00000
    313      -0.4052      2.00000
    314      -0.3941      2.00000
    315      -0.3912      2.00000
    316      -0.3540      2.00000
    317      -0.3473      2.00000
    318      -0.3274      2.00000
    319      -0.3234      2.00000
    320      -0.3145      2.00000
    321      -0.3077      2.00000
    322      -0.2970      2.00000
    323      -0.2752      2.00000
    324      -0.2538      2.00000
    325      -0.2482      2.00000
    326      -0.2457      2.00000
    327      -0.2157      2.00000
    328      -0.1947      2.00000
    329      -0.1905      2.00000
    330      -0.1478      2.00000
    331      -0.1061      2.00000
    332      -0.0895      2.00000
    333      -0.0534      2.00000
    334      -0.0512      2.00000
    335      -0.0395      2.00000
    336      -0.0337      2.00000
    337       0.0328      2.00000
    338       0.0486      2.00000
    339       0.0683      2.00000
    340       0.0935      2.00000
    341       0.1040      2.00000
    342       0.1072      2.00000
    343       0.1412      2.00000
    344       0.1450      2.00000
    345       0.1599      2.00000
    346       0.1724      2.00000
    347       0.1743      2.00000
    348       0.1876      2.00000
    349       0.2132      2.00000
    350       0.2171      2.00000
    351       0.2295      2.00000
    352       0.2345      2.00000
    353       0.2787      2.00000
    354       0.3066      2.00000
    355       0.3223      2.00000
    356       0.3303      2.00000
    357       0.3344      2.00000
    358       0.4245      2.00000
    359       0.4321      2.00000
    360       0.4468      2.00000
    361       0.4813      2.00000
    362       0.4875      2.00000
    363       0.5013      2.00000
    364       0.5087      2.00000
    365       0.5193      2.00000
    366       0.5705      2.00000
    367       0.8389      2.00000
    368       0.8852      2.00000
    369       0.9092      2.00000
    370       0.9301      2.00000
    371       0.9451      2.00000
    372       0.9693      2.00000
    373       1.0060      2.00000
    374       1.0341      2.00000
    375       1.0508      2.00000
    376       1.0861      2.00000
    377       1.0963      2.00000
    378       1.0978      2.00000
    379       1.1235      2.00000
    380       1.1403      2.00000
    381       1.1598      2.00000
    382       1.1722      2.00000
    383       1.1829      2.00000
    384       1.1997      2.00000
    385       1.2077      2.00000
    386       1.2123      2.00000
    387       1.2256      2.00000
    388       1.2328      2.00000
    389       1.2462      2.00000
    390       1.2613      2.00000
    391       1.2668      2.00000
    392       1.2777      2.00000
    393       1.2917      2.00000
    394       1.3063      2.00000
    395       1.3150      2.00000
    396       1.3213      2.00000
    397       1.3440      2.00000
    398       1.3475      2.00000
    399       1.3553      2.00000
    400       1.3687      2.00000
    401       1.3783      2.00000
    402       1.3841      2.00000
    403       1.4075      2.00000
    404       1.4165      2.00000
    405       1.4356      2.00000
    406       1.4431      2.00000
    407       1.4678      2.00000
    408       1.4758      2.00000
    409       1.4829      2.00000
    410       1.4925      2.00000
    411       1.5043      2.00000
    412       1.5185      2.00000
    413       1.5396      2.00000
    414       1.5455      2.00000
    415       1.5548      2.00000
    416       1.5642      2.00000
    417       1.5769      2.00000
    418       1.5814      2.00000
    419       1.5869      2.00000
    420       1.6003      2.00000
    421       1.6143      2.00000
    422       1.6336      2.00000
    423       1.6361      2.00000
    424       1.6722      2.00000
    425       1.6740      2.00000
    426       1.7351      2.00000
    427       1.7656      2.00000
    428       1.7758      2.00000
    429       1.7913      2.00000
    430       1.7968      2.00000
    431       1.8055      2.00000
    432       1.8216      2.00000
    433       7.6703      0.00000
    434       8.0973      0.00000
    435       8.1079      0.00000
    436       8.1515      0.00000
    437       8.2598      0.00000
    438       8.4184      0.00000
    439       8.4341      0.00000
    440       8.4524      0.00000
    441       8.4659      0.00000
    442       8.4906      0.00000
    443       8.5126      0.00000
    444       8.5599      0.00000
    445       8.5683      0.00000
    446       8.6109      0.00000
    447       8.6299      0.00000
    448       8.6553      0.00000
    449       8.6973      0.00000
    450       8.7497      0.00000
    451       8.7743      0.00000
    452       8.7853      0.00000
    453       8.8133      0.00000
    454       8.8467      0.00000
    455       8.8680      0.00000
    456       8.8730      0.00000
    457       8.8808      0.00000
    458       8.9005      0.00000
    459       8.9135      0.00000
    460       8.9439      0.00000
    461       8.9490      0.00000
    462       8.9800      0.00000
    463       8.9904      0.00000
    464       8.9934      0.00000
    465       9.0074      0.00000
    466       9.0529      0.00000
    467       9.0750      0.00000
    468       9.0923      0.00000
    469       9.1276      0.00000
    470       9.1360      0.00000
    471       9.1408      0.00000
    472       9.1558      0.00000
    473       9.1675      0.00000
    474       9.1967      0.00000
    475       9.2193      0.00000
    476       9.2254      0.00000
    477       9.2418      0.00000
    478       9.2547      0.00000
    479       9.2680      0.00000
    480       9.2764      0.00000
    481       9.3094      0.00000
    482       9.3180      0.00000
    483       9.3312      0.00000
    484       9.3451      0.00000
    485       9.3484      0.00000
    486       9.3565      0.00000
    487       9.3680      0.00000
    488       9.3772      0.00000
    489       9.3841      0.00000
    490       9.3945      0.00000
    491       9.4078      0.00000
    492       9.4143      0.00000
    493       9.4154      0.00000
    494       9.4315      0.00000
    495       9.4426      0.00000
    496       9.4466      0.00000
    497       9.4606      0.00000
    498       9.4667      0.00000
    499       9.4752      0.00000
    500       9.4840      0.00000
    501       9.4966      0.00000
    502       9.5145      0.00000
    503       9.5213      0.00000
    504       9.5349      0.00000
    505       9.5601      0.00000
    506       9.5893      0.00000
    507       9.5937      0.00000
    508       9.5988      0.00000
    509       9.6448      0.00000
    510       9.6464      0.00000
    511       9.6681      0.00000
    512       9.6806      0.00000
    513       9.7047      0.00000
    514       9.7206      0.00000
    515       9.7355      0.00000
    516       9.7491      0.00000
    517       9.7556      0.00000
    518       9.7991      0.00000
    519       9.8080      0.00000
    520       9.8309      0.00000
    521       9.8357      0.00000
    522       9.8689      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0883      2.00000
      2     -36.0647      2.00000
      3     -36.0273      2.00000
      4     -35.9909      2.00000
      5     -35.9891      2.00000
      6     -35.9795      2.00000
      7     -35.9701      2.00000
      8     -35.9685      2.00000
      9     -35.9653      2.00000
     10     -35.9564      2.00000
     11     -35.9436      2.00000
     12     -35.8952      2.00000
     13     -35.8668      2.00000
     14     -35.8232      2.00000
     15     -35.8011      2.00000
     16     -35.7681      2.00000
     17     -35.7626      2.00000
     18     -35.7514      2.00000
     19     -35.7396      2.00000
     20     -35.7381      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7346      2.00000
     24     -35.7318      2.00000
     25     -35.7277      2.00000
     26     -35.7272      2.00000
     27     -35.7262      2.00000
     28     -35.7231      2.00000
     29     -35.7192      2.00000
     30     -35.7174      2.00000
     31     -18.3235      2.00000
     32     -18.3084      2.00000
     33     -18.2984      2.00000
     34     -18.2910      2.00000
     35     -18.2827      2.00000
     36     -18.2763      2.00000
     37     -18.2606      2.00000
     38     -18.2446      2.00000
     39     -18.2269      2.00000
     40     -18.2166      2.00000
     41     -18.2045      2.00000
     42     -18.2038      2.00000
     43     -18.1640      2.00000
     44     -18.1542      2.00000
     45     -18.1341      2.00000
     46     -18.1306      2.00000
     47     -18.1151      2.00000
     48     -18.0332      2.00000
     49     -17.4151      2.00000
     50     -17.4014      2.00000
     51     -17.3702      2.00000
     52     -17.3648      2.00000
     53     -17.3496      2.00000
     54     -17.3468      2.00000
     55     -17.2769      2.00000
     56     -17.2527      2.00000
     57     -17.2451      2.00000
     58     -17.2287      2.00000
     59     -17.2242      2.00000
     60     -17.2182      2.00000
     61     -17.2116      2.00000
     62     -17.2003      2.00000
     63     -17.1947      2.00000
     64     -17.1800      2.00000
     65     -17.1741      2.00000
     66     -17.1631      2.00000
     67     -17.1534      2.00000
     68     -17.1469      2.00000
     69     -17.1390      2.00000
     70     -17.1315      2.00000
     71     -17.1257      2.00000
     72     -17.1195      2.00000
     73     -17.1140      2.00000
     74     -17.1121      2.00000
     75     -17.1046      2.00000
     76     -17.0813      2.00000
     77     -17.0766      2.00000
     78     -17.0607      2.00000
     79     -17.0575      2.00000
     80     -17.0503      2.00000
     81     -17.0453      2.00000
     82     -17.0422      2.00000
     83     -17.0402      2.00000
     84     -17.0355      2.00000
     85     -17.0161      2.00000
     86     -17.0095      2.00000
     87     -17.0040      2.00000
     88     -16.9945      2.00000
     89     -16.9878      2.00000
     90     -16.9757      2.00000
     91     -16.9630      2.00000
     92     -16.9560      2.00000
     93     -16.9482      2.00000
     94     -16.9350      2.00000
     95     -16.9241      2.00000
     96     -16.9199      2.00000
     97     -16.9187      2.00000
     98     -16.9040      2.00000
     99     -16.8993      2.00000
    100     -16.8970      2.00000
    101     -16.8921      2.00000
    102     -16.8879      2.00000
    103     -16.8860      2.00000
    104     -16.8771      2.00000
    105     -16.8706      2.00000
    106     -16.8676      2.00000
    107     -16.8620      2.00000
    108     -16.8588      2.00000
    109     -16.8550      2.00000
    110     -16.8526      2.00000
    111     -16.8485      2.00000
    112     -16.8408      2.00000
    113     -16.8368      2.00000
    114     -16.8312      2.00000
    115     -16.8176      2.00000
    116     -16.8052      2.00000
    117     -16.8018      2.00000
    118     -16.7989      2.00000
    119     -16.7934      2.00000
    120     -16.7868      2.00000
    121     -16.7808      2.00000
    122     -16.7644      2.00000
    123     -16.7312      2.00000
    124     -16.7247      2.00000
    125     -16.7178      2.00000
    126     -16.7122      2.00000
    127     -16.6881      2.00000
    128     -16.6787      2.00000
    129     -16.6633      2.00000
    130     -16.6568      2.00000
    131     -16.6436      2.00000
    132     -16.6368      2.00000
    133     -16.6258      2.00000
    134     -16.6254      2.00000
    135     -16.6214      2.00000
    136     -16.6178      2.00000
    137     -16.6031      2.00000
    138     -16.5990      2.00000
    139     -15.5219      2.00000
    140     -15.4879      2.00000
    141     -15.4303      2.00000
    142     -15.4263      2.00000
    143     -15.4214      2.00000
    144     -15.4193      2.00000
    145     -15.3909      2.00000
    146     -15.3817      2.00000
    147     -15.3652      2.00000
    148     -15.3495      2.00000
    149     -15.3457      2.00000
    150     -15.3357      2.00000
    151     -15.3341      2.00000
    152     -15.3290      2.00000
    153     -15.3179      2.00000
    154     -15.3101      2.00000
    155     -15.3063      2.00000
    156     -15.2975      2.00000
    157     -15.2703      2.00000
    158     -15.2604      2.00000
    159     -15.2502      2.00000
    160     -15.2424      2.00000
    161     -15.2215      2.00000
    162     -15.2140      2.00000
    163     -15.2093      2.00000
    164     -15.2071      2.00000
    165     -15.2012      2.00000
    166     -15.1953      2.00000
    167     -15.1707      2.00000
    168     -15.1674      2.00000
    169     -15.1647      2.00000
    170     -15.1559      2.00000
    171     -15.1388      2.00000
    172     -15.1322      2.00000
    173     -15.1180      2.00000
    174     -15.1109      2.00000
    175     -15.1043      2.00000
    176     -15.0918      2.00000
    177     -15.0817      2.00000
    178     -15.0798      2.00000
    179     -15.0767      2.00000
    180     -15.0674      2.00000
    181     -15.0663      2.00000
    182     -15.0599      2.00000
    183     -15.0533      2.00000
    184     -15.0501      2.00000
    185     -15.0485      2.00000
    186     -15.0416      2.00000
    187     -15.0322      2.00000
    188     -15.0016      2.00000
    189     -14.9966      2.00000
    190     -14.9732      2.00000
    191     -14.9584      2.00000
    192     -14.9511      2.00000
    193     -14.9049      2.00000
    194     -14.7894      2.00000
    195     -14.7790      2.00000
    196     -14.6639      2.00000
    197     -14.6342      2.00000
    198     -14.5937      2.00000
    199      -5.1992      2.00000
    200      -5.1220      2.00000
    201      -5.0861      2.00000
    202      -5.0809      2.00000
    203      -5.0030      2.00000
    204      -4.9977      2.00000
    205      -4.9939      2.00000
    206      -4.9376      2.00000
    207      -4.9243      2.00000
    208      -4.9224      2.00000
    209      -4.9148      2.00000
    210      -4.9040      2.00000
    211      -4.8515      2.00000
    212      -4.8439      2.00000
    213      -4.8231      2.00000
    214      -4.7887      2.00000
    215      -4.7868      2.00000
    216      -4.7372      2.00000
    217      -3.3012      2.00000
    218      -3.2724      2.00000
    219      -3.2430      2.00000
    220      -3.2112      2.00000
    221      -3.2095      2.00000
    222      -3.1925      2.00000
    223      -3.1871      2.00000
    224      -3.0235      2.00000
    225      -3.0046      2.00000
    226      -2.9861      2.00000
    227      -2.9702      2.00000
    228      -2.9658      2.00000
    229      -2.9516      2.00000
    230      -2.9392      2.00000
    231      -2.8888      2.00000
    232      -2.8798      2.00000
    233      -2.8749      2.00000
    234      -2.8660      2.00000
    235      -2.8623      2.00000
    236      -2.8552      2.00000
    237      -2.8407      2.00000
    238      -2.8258      2.00000
    239      -2.8065      2.00000
    240      -2.8034      2.00000
    241      -2.7971      2.00000
    242      -2.7876      2.00000
    243      -2.7257      2.00000
    244      -2.6915      2.00000
    245      -2.6621      2.00000
    246      -2.6414      2.00000
    247      -2.6353      2.00000
    248      -2.6236      2.00000
    249      -2.6139      2.00000
    250      -2.6089      2.00000
    251      -2.5918      2.00000
    252      -2.5858      2.00000
    253      -2.5458      2.00000
    254      -2.5337      2.00000
    255      -2.4944      2.00000
    256      -2.4832      2.00000
    257      -2.4613      2.00000
    258      -2.4538      2.00000
    259      -2.4437      2.00000
    260      -2.4350      2.00000
    261      -2.4298      2.00000
    262      -2.4232      2.00000
    263      -2.4059      2.00000
    264      -2.3798      2.00000
    265      -2.3698      2.00000
    266      -2.3502      2.00000
    267      -2.3444      2.00000
    268      -2.3423      2.00000
    269      -2.3245      2.00000
    270      -2.3234      2.00000
    271      -2.2896      2.00000
    272      -2.2810      2.00000
    273      -2.2200      2.00000
    274      -2.0318      2.00000
    275      -1.8968      2.00000
    276      -1.7266      2.00000
    277      -1.0629      2.00000
    278      -1.0046      2.00000
    279      -0.9948      2.00000
    280      -0.9878      2.00000
    281      -0.9731      2.00000
    282      -0.9722      2.00000
    283      -0.9522      2.00000
    284      -0.8491      2.00000
    285      -0.8353      2.00000
    286      -0.8130      2.00000
    287      -0.7996      2.00000
    288      -0.7912      2.00000
    289      -0.7824      2.00000
    290      -0.7779      2.00000
    291      -0.7589      2.00000
    292      -0.6785      2.00000
    293      -0.6711      2.00000
    294      -0.6180      2.00000
    295      -0.6118      2.00000
    296      -0.5981      2.00000
    297      -0.5799      2.00000
    298      -0.5669      2.00000
    299      -0.5636      2.00000
    300      -0.5561      2.00000
    301      -0.5482      2.00000
    302      -0.5403      2.00000
    303      -0.5306      2.00000
    304      -0.4940      2.00000
    305      -0.4924      2.00000
    306      -0.4791      2.00000
    307      -0.4707      2.00000
    308      -0.4647      2.00000
    309      -0.4558      2.00000
    310      -0.4506      2.00000
    311      -0.4358      2.00000
    312      -0.4239      2.00000
    313      -0.4081      2.00000
    314      -0.3980      2.00000
    315      -0.3925      2.00000
    316      -0.3513      2.00000
    317      -0.3460      2.00000
    318      -0.3314      2.00000
    319      -0.3210      2.00000
    320      -0.3130      2.00000
    321      -0.3092      2.00000
    322      -0.2940      2.00000
    323      -0.2720      2.00000
    324      -0.2514      2.00000
    325      -0.2501      2.00000
    326      -0.2452      2.00000
    327      -0.2163      2.00000
    328      -0.1914      2.00000
    329      -0.1899      2.00000
    330      -0.1511      2.00000
    331      -0.1036      2.00000
    332      -0.0890      2.00000
    333      -0.0498      2.00000
    334      -0.0482      2.00000
    335      -0.0422      2.00000
    336      -0.0298      2.00000
    337       0.0368      2.00000
    338       0.0418      2.00000
    339       0.0751      2.00000
    340       0.0911      2.00000
    341       0.1014      2.00000
    342       0.1127      2.00000
    343       0.1477      2.00000
    344       0.1549      2.00000
    345       0.1650      2.00000
    346       0.1732      2.00000
    347       0.1778      2.00000
    348       0.1841      2.00000
    349       0.2124      2.00000
    350       0.2165      2.00000
    351       0.2265      2.00000
    352       0.2350      2.00000
    353       0.2740      2.00000
    354       0.3122      2.00000
    355       0.3157      2.00000
    356       0.3356      2.00000
    357       0.3401      2.00000
    358       0.4192      2.00000
    359       0.4307      2.00000
    360       0.4636      2.00000
    361       0.4837      2.00000
    362       0.4948      2.00000
    363       0.5012      2.00000
    364       0.5097      2.00000
    365       0.5181      2.00000
    366       0.5641      2.00000
    367       0.8739      2.00000
    368       0.9035      2.00000
    369       0.9113      2.00000
    370       0.9203      2.00000
    371       0.9262      2.00000
    372       0.9578      2.00000
    373       0.9978      2.00000
    374       1.0352      2.00000
    375       1.0512      2.00000
    376       1.0887      2.00000
    377       1.1006      2.00000
    378       1.1089      2.00000
    379       1.1249      2.00000
    380       1.1410      2.00000
    381       1.1463      2.00000
    382       1.1637      2.00000
    383       1.1826      2.00000
    384       1.1956      2.00000
    385       1.2007      2.00000
    386       1.2138      2.00000
    387       1.2229      2.00000
    388       1.2331      2.00000
    389       1.2515      2.00000
    390       1.2558      2.00000
    391       1.2637      2.00000
    392       1.2733      2.00000
    393       1.2892      2.00000
    394       1.2927      2.00000
    395       1.3054      2.00000
    396       1.3199      2.00000
    397       1.3363      2.00000
    398       1.3416      2.00000
    399       1.3559      2.00000
    400       1.3631      2.00000
    401       1.3737      2.00000
    402       1.3877      2.00000
    403       1.4062      2.00000
    404       1.4103      2.00000
    405       1.4395      2.00000
    406       1.4457      2.00000
    407       1.4609      2.00000
    408       1.4688      2.00000
    409       1.4827      2.00000
    410       1.4990      2.00000
    411       1.5064      2.00000
    412       1.5170      2.00000
    413       1.5448      2.00000
    414       1.5489      2.00000
    415       1.5620      2.00000
    416       1.5771      2.00000
    417       1.5805      2.00000
    418       1.5849      2.00000
    419       1.5927      2.00000
    420       1.6045      2.00000
    421       1.6114      2.00000
    422       1.6292      2.00000
    423       1.6383      2.00000
    424       1.6677      2.00000
    425       1.6739      2.00000
    426       1.7403      2.00000
    427       1.7688      2.00000
    428       1.7755      2.00000
    429       1.7891      2.00000
    430       1.7987      2.00000
    431       1.8067      2.00000
    432       1.8198      2.00000
    433       7.6602      0.00000
    434       8.0779      0.00000
    435       8.1049      0.00000
    436       8.1606      0.00000
    437       8.2631      0.00000
    438       8.4060      0.00000
    439       8.4340      0.00000
    440       8.4530      0.00000
    441       8.4651      0.00000
    442       8.4834      0.00000
    443       8.5143      0.00000
    444       8.5626      0.00000
    445       8.5680      0.00000
    446       8.6172      0.00000
    447       8.6368      0.00000
    448       8.6521      0.00000
    449       8.6973      0.00000
    450       8.7451      0.00000
    451       8.7765      0.00000
    452       8.7833      0.00000
    453       8.8125      0.00000
    454       8.8336      0.00000
    455       8.8596      0.00000
    456       8.8677      0.00000
    457       8.8833      0.00000
    458       8.9127      0.00000
    459       8.9301      0.00000
    460       8.9375      0.00000
    461       8.9717      0.00000
    462       8.9828      0.00000
    463       8.9877      0.00000
    464       9.0114      0.00000
    465       9.0220      0.00000
    466       9.0553      0.00000
    467       9.0827      0.00000
    468       9.0939      0.00000
    469       9.1240      0.00000
    470       9.1324      0.00000
    471       9.1429      0.00000
    472       9.1622      0.00000
    473       9.1713      0.00000
    474       9.1790      0.00000
    475       9.2069      0.00000
    476       9.2347      0.00000
    477       9.2390      0.00000
    478       9.2514      0.00000
    479       9.2619      0.00000
    480       9.2746      0.00000
    481       9.2997      0.00000
    482       9.3070      0.00000
    483       9.3185      0.00000
    484       9.3346      0.00000
    485       9.3416      0.00000
    486       9.3578      0.00000
    487       9.3593      0.00000
    488       9.3819      0.00000
    489       9.3882      0.00000
    490       9.3963      0.00000
    491       9.4033      0.00000
    492       9.4098      0.00000
    493       9.4281      0.00000
    494       9.4293      0.00000
    495       9.4418      0.00000
    496       9.4513      0.00000
    497       9.4569      0.00000
    498       9.4677      0.00000
    499       9.4818      0.00000
    500       9.4871      0.00000
    501       9.5025      0.00000
    502       9.5161      0.00000
    503       9.5297      0.00000
    504       9.5404      0.00000
    505       9.5564      0.00000
    506       9.5700      0.00000
    507       9.5978      0.00000
    508       9.6166      0.00000
    509       9.6392      0.00000
    510       9.6608      0.00000
    511       9.6757      0.00000
    512       9.6783      0.00000
    513       9.7089      0.00000
    514       9.7236      0.00000
    515       9.7442      0.00000
    516       9.7530      0.00000
    517       9.7658      0.00000
    518       9.7984      0.00000
    519       9.8071      0.00000
    520       9.8274      0.00000
    521       9.8310      0.00000
    522       9.8862      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0883      2.00000
      2     -36.0647      2.00000
      3     -36.0273      2.00000
      4     -35.9909      2.00000
      5     -35.9891      2.00000
      6     -35.9795      2.00000
      7     -35.9701      2.00000
      8     -35.9685      2.00000
      9     -35.9653      2.00000
     10     -35.9564      2.00000
     11     -35.9436      2.00000
     12     -35.8952      2.00000
     13     -35.8668      2.00000
     14     -35.8232      2.00000
     15     -35.8011      2.00000
     16     -35.7681      2.00000
     17     -35.7626      2.00000
     18     -35.7514      2.00000
     19     -35.7396      2.00000
     20     -35.7381      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7346      2.00000
     24     -35.7318      2.00000
     25     -35.7277      2.00000
     26     -35.7272      2.00000
     27     -35.7262      2.00000
     28     -35.7231      2.00000
     29     -35.7192      2.00000
     30     -35.7174      2.00000
     31     -18.3305      2.00000
     32     -18.3059      2.00000
     33     -18.3006      2.00000
     34     -18.2890      2.00000
     35     -18.2833      2.00000
     36     -18.2763      2.00000
     37     -18.2398      2.00000
     38     -18.2352      2.00000
     39     -18.2267      2.00000
     40     -18.2225      2.00000
     41     -18.2191      2.00000
     42     -18.2057      2.00000
     43     -18.1701      2.00000
     44     -18.1648      2.00000
     45     -18.1255      2.00000
     46     -18.1244      2.00000
     47     -18.1217      2.00000
     48     -18.0289      2.00000
     49     -17.4185      2.00000
     50     -17.4013      2.00000
     51     -17.3684      2.00000
     52     -17.3660      2.00000
     53     -17.3507      2.00000
     54     -17.3465      2.00000
     55     -17.2579      2.00000
     56     -17.2499      2.00000
     57     -17.2440      2.00000
     58     -17.2249      2.00000
     59     -17.2236      2.00000
     60     -17.2183      2.00000
     61     -17.2105      2.00000
     62     -17.2000      2.00000
     63     -17.1948      2.00000
     64     -17.1791      2.00000
     65     -17.1748      2.00000
     66     -17.1611      2.00000
     67     -17.1551      2.00000
     68     -17.1483      2.00000
     69     -17.1433      2.00000
     70     -17.1374      2.00000
     71     -17.1284      2.00000
     72     -17.1165      2.00000
     73     -17.1158      2.00000
     74     -17.1100      2.00000
     75     -17.1065      2.00000
     76     -17.0861      2.00000
     77     -17.0768      2.00000
     78     -17.0674      2.00000
     79     -17.0571      2.00000
     80     -17.0527      2.00000
     81     -17.0508      2.00000
     82     -17.0471      2.00000
     83     -17.0349      2.00000
     84     -17.0316      2.00000
     85     -17.0186      2.00000
     86     -17.0095      2.00000
     87     -17.0075      2.00000
     88     -16.9932      2.00000
     89     -16.9877      2.00000
     90     -16.9729      2.00000
     91     -16.9579      2.00000
     92     -16.9523      2.00000
     93     -16.9396      2.00000
     94     -16.9387      2.00000
     95     -16.9315      2.00000
     96     -16.9177      2.00000
     97     -16.9111      2.00000
     98     -16.9075      2.00000
     99     -16.9017      2.00000
    100     -16.8967      2.00000
    101     -16.8909      2.00000
    102     -16.8888      2.00000
    103     -16.8856      2.00000
    104     -16.8787      2.00000
    105     -16.8742      2.00000
    106     -16.8720      2.00000
    107     -16.8676      2.00000
    108     -16.8590      2.00000
    109     -16.8556      2.00000
    110     -16.8524      2.00000
    111     -16.8496      2.00000
    112     -16.8426      2.00000
    113     -16.8364      2.00000
    114     -16.8298      2.00000
    115     -16.8211      2.00000
    116     -16.8051      2.00000
    117     -16.8025      2.00000
    118     -16.7931      2.00000
    119     -16.7878      2.00000
    120     -16.7834      2.00000
    121     -16.7789      2.00000
    122     -16.7570      2.00000
    123     -16.7295      2.00000
    124     -16.7278      2.00000
    125     -16.7126      2.00000
    126     -16.7105      2.00000
    127     -16.6930      2.00000
    128     -16.6728      2.00000
    129     -16.6706      2.00000
    130     -16.6612      2.00000
    131     -16.6454      2.00000
    132     -16.6369      2.00000
    133     -16.6273      2.00000
    134     -16.6228      2.00000
    135     -16.6198      2.00000
    136     -16.6196      2.00000
    137     -16.6033      2.00000
    138     -16.5998      2.00000
    139     -15.5217      2.00000
    140     -15.4861      2.00000
    141     -15.4387      2.00000
    142     -15.4269      2.00000
    143     -15.4181      2.00000
    144     -15.4135      2.00000
    145     -15.3915      2.00000
    146     -15.3849      2.00000
    147     -15.3718      2.00000
    148     -15.3554      2.00000
    149     -15.3534      2.00000
    150     -15.3434      2.00000
    151     -15.3372      2.00000
    152     -15.3189      2.00000
    153     -15.3087      2.00000
    154     -15.3083      2.00000
    155     -15.3017      2.00000
    156     -15.2985      2.00000
    157     -15.2630      2.00000
    158     -15.2598      2.00000
    159     -15.2555      2.00000
    160     -15.2454      2.00000
    161     -15.2134      2.00000
    162     -15.2114      2.00000
    163     -15.2100      2.00000
    164     -15.2068      2.00000
    165     -15.2010      2.00000
    166     -15.1963      2.00000
    167     -15.1766      2.00000
    168     -15.1758      2.00000
    169     -15.1686      2.00000
    170     -15.1580      2.00000
    171     -15.1283      2.00000
    172     -15.1273      2.00000
    173     -15.1165      2.00000
    174     -15.1105      2.00000
    175     -15.1037      2.00000
    176     -15.0961      2.00000
    177     -15.0919      2.00000
    178     -15.0840      2.00000
    179     -15.0725      2.00000
    180     -15.0708      2.00000
    181     -15.0653      2.00000
    182     -15.0605      2.00000
    183     -15.0528      2.00000
    184     -15.0473      2.00000
    185     -15.0426      2.00000
    186     -15.0395      2.00000
    187     -15.0371      2.00000
    188     -15.0034      2.00000
    189     -14.9987      2.00000
    190     -14.9742      2.00000
    191     -14.9523      2.00000
    192     -14.9456      2.00000
    193     -14.9052      2.00000
    194     -14.7890      2.00000
    195     -14.7751      2.00000
    196     -14.6636      2.00000
    197     -14.6343      2.00000
    198     -14.5931      2.00000
    199      -5.1945      2.00000
    200      -5.1262      2.00000
    201      -5.0848      2.00000
    202      -5.0793      2.00000
    203      -5.0097      2.00000
    204      -5.0021      2.00000
    205      -4.9954      2.00000
    206      -4.9304      2.00000
    207      -4.9260      2.00000
    208      -4.9208      2.00000
    209      -4.9109      2.00000
    210      -4.9055      2.00000
    211      -4.8566      2.00000
    212      -4.8464      2.00000
    213      -4.8222      2.00000
    214      -4.7880      2.00000
    215      -4.7852      2.00000
    216      -4.7367      2.00000
    217      -3.3402      2.00000
    218      -3.2893      2.00000
    219      -3.2469      2.00000
    220      -3.2205      2.00000
    221      -3.1983      2.00000
    222      -3.1945      2.00000
    223      -3.1699      2.00000
    224      -3.0053      2.00000
    225      -2.9834      2.00000
    226      -2.9742      2.00000
    227      -2.9684      2.00000
    228      -2.9579      2.00000
    229      -2.9549      2.00000
    230      -2.9336      2.00000
    231      -2.8991      2.00000
    232      -2.8920      2.00000
    233      -2.8764      2.00000
    234      -2.8695      2.00000
    235      -2.8629      2.00000
    236      -2.8554      2.00000
    237      -2.8470      2.00000
    238      -2.8260      2.00000
    239      -2.8173      2.00000
    240      -2.8009      2.00000
    241      -2.7946      2.00000
    242      -2.7835      2.00000
    243      -2.7340      2.00000
    244      -2.6869      2.00000
    245      -2.6591      2.00000
    246      -2.6465      2.00000
    247      -2.6406      2.00000
    248      -2.6182      2.00000
    249      -2.6114      2.00000
    250      -2.6058      2.00000
    251      -2.5887      2.00000
    252      -2.5749      2.00000
    253      -2.5614      2.00000
    254      -2.5397      2.00000
    255      -2.4958      2.00000
    256      -2.4814      2.00000
    257      -2.4707      2.00000
    258      -2.4522      2.00000
    259      -2.4457      2.00000
    260      -2.4302      2.00000
    261      -2.4239      2.00000
    262      -2.4178      2.00000
    263      -2.3956      2.00000
    264      -2.3850      2.00000
    265      -2.3689      2.00000
    266      -2.3507      2.00000
    267      -2.3449      2.00000
    268      -2.3312      2.00000
    269      -2.3259      2.00000
    270      -2.3224      2.00000
    271      -2.2831      2.00000
    272      -2.2729      2.00000
    273      -2.2135      2.00000
    274      -2.0349      2.00000
    275      -1.8997      2.00000
    276      -1.7194      2.00000
    277      -1.0615      2.00000
    278      -1.0034      2.00000
    279      -0.9922      2.00000
    280      -0.9828      2.00000
    281      -0.9775      2.00000
    282      -0.9707      2.00000
    283      -0.9533      2.00000
    284      -0.8433      2.00000
    285      -0.8346      2.00000
    286      -0.8230      2.00000
    287      -0.7973      2.00000
    288      -0.7915      2.00000
    289      -0.7775      2.00000
    290      -0.7732      2.00000
    291      -0.7478      2.00000
    292      -0.6905      2.00000
    293      -0.6678      2.00000
    294      -0.6219      2.00000
    295      -0.6135      2.00000
    296      -0.5960      2.00000
    297      -0.5742      2.00000
    298      -0.5701      2.00000
    299      -0.5611      2.00000
    300      -0.5541      2.00000
    301      -0.5500      2.00000
    302      -0.5333      2.00000
    303      -0.5308      2.00000
    304      -0.4945      2.00000
    305      -0.4867      2.00000
    306      -0.4771      2.00000
    307      -0.4735      2.00000
    308      -0.4729      2.00000
    309      -0.4532      2.00000
    310      -0.4447      2.00000
    311      -0.4386      2.00000
    312      -0.4289      2.00000
    313      -0.4074      2.00000
    314      -0.4004      2.00000
    315      -0.3942      2.00000
    316      -0.3509      2.00000
    317      -0.3426      2.00000
    318      -0.3306      2.00000
    319      -0.3219      2.00000
    320      -0.3163      2.00000
    321      -0.3048      2.00000
    322      -0.3001      2.00000
    323      -0.2840      2.00000
    324      -0.2515      2.00000
    325      -0.2472      2.00000
    326      -0.2435      2.00000
    327      -0.2124      2.00000
    328      -0.1982      2.00000
    329      -0.1944      2.00000
    330      -0.1545      2.00000
    331      -0.1021      2.00000
    332      -0.0914      2.00000
    333      -0.0504      2.00000
    334      -0.0461      2.00000
    335      -0.0411      2.00000
    336      -0.0325      2.00000
    337       0.0260      2.00000
    338       0.0521      2.00000
    339       0.0601      2.00000
    340       0.0986      2.00000
    341       0.1104      2.00000
    342       0.1150      2.00000
    343       0.1489      2.00000
    344       0.1534      2.00000
    345       0.1640      2.00000
    346       0.1673      2.00000
    347       0.1756      2.00000
    348       0.1898      2.00000
    349       0.2114      2.00000
    350       0.2149      2.00000
    351       0.2213      2.00000
    352       0.2310      2.00000
    353       0.2696      2.00000
    354       0.3097      2.00000
    355       0.3194      2.00000
    356       0.3356      2.00000
    357       0.3374      2.00000
    358       0.4220      2.00000
    359       0.4304      2.00000
    360       0.4560      2.00000
    361       0.4859      2.00000
    362       0.4875      2.00000
    363       0.5044      2.00000
    364       0.5090      2.00000
    365       0.5194      2.00000
    366       0.5649      2.00000
    367       0.8346      2.00000
    368       0.8828      2.00000
    369       0.9134      2.00000
    370       0.9358      2.00000
    371       0.9437      2.00000
    372       0.9644      2.00000
    373       0.9993      2.00000
    374       1.0433      2.00000
    375       1.0510      2.00000
    376       1.0896      2.00000
    377       1.0943      2.00000
    378       1.1010      2.00000
    379       1.1354      2.00000
    380       1.1408      2.00000
    381       1.1597      2.00000
    382       1.1789      2.00000
    383       1.1838      2.00000
    384       1.1923      2.00000
    385       1.1952      2.00000
    386       1.2079      2.00000
    387       1.2229      2.00000
    388       1.2358      2.00000
    389       1.2432      2.00000
    390       1.2578      2.00000
    391       1.2622      2.00000
    392       1.2715      2.00000
    393       1.2863      2.00000
    394       1.2931      2.00000
    395       1.3009      2.00000
    396       1.3220      2.00000
    397       1.3426      2.00000
    398       1.3480      2.00000
    399       1.3523      2.00000
    400       1.3632      2.00000
    401       1.3803      2.00000
    402       1.3896      2.00000
    403       1.4103      2.00000
    404       1.4152      2.00000
    405       1.4392      2.00000
    406       1.4490      2.00000
    407       1.4675      2.00000
    408       1.4780      2.00000
    409       1.4860      2.00000
    410       1.4915      2.00000
    411       1.5064      2.00000
    412       1.5263      2.00000
    413       1.5382      2.00000
    414       1.5457      2.00000
    415       1.5523      2.00000
    416       1.5656      2.00000
    417       1.5774      2.00000
    418       1.5897      2.00000
    419       1.5929      2.00000
    420       1.6081      2.00000
    421       1.6126      2.00000
    422       1.6276      2.00000
    423       1.6350      2.00000
    424       1.6628      2.00000
    425       1.6715      2.00000
    426       1.7391      2.00000
    427       1.7685      2.00000
    428       1.7749      2.00000
    429       1.7916      2.00000
    430       1.7987      2.00000
    431       1.8019      2.00000
    432       1.8219      2.00000
    433       7.6687      0.00000
    434       8.0894      0.00000
    435       8.1177      0.00000
    436       8.1600      0.00000
    437       8.2600      0.00000
    438       8.4121      0.00000
    439       8.4365      0.00000
    440       8.4628      0.00000
    441       8.4714      0.00000
    442       8.4830      0.00000
    443       8.5054      0.00000
    444       8.5542      0.00000
    445       8.5632      0.00000
    446       8.6079      0.00000
    447       8.6270      0.00000
    448       8.6612      0.00000
    449       8.6692      0.00000
    450       8.7513      0.00000
    451       8.7648      0.00000
    452       8.7972      0.00000
    453       8.8316      0.00000
    454       8.8567      0.00000
    455       8.8721      0.00000
    456       8.8786      0.00000
    457       8.8876      0.00000
    458       8.8997      0.00000
    459       8.9189      0.00000
    460       8.9341      0.00000
    461       8.9481      0.00000
    462       8.9760      0.00000
    463       8.9905      0.00000
    464       8.9939      0.00000
    465       9.0172      0.00000
    466       9.0634      0.00000
    467       9.0760      0.00000
    468       9.0919      0.00000
    469       9.1246      0.00000
    470       9.1316      0.00000
    471       9.1421      0.00000
    472       9.1576      0.00000
    473       9.1736      0.00000
    474       9.1849      0.00000
    475       9.2066      0.00000
    476       9.2170      0.00000
    477       9.2405      0.00000
    478       9.2475      0.00000
    479       9.2675      0.00000
    480       9.2820      0.00000
    481       9.2900      0.00000
    482       9.3122      0.00000
    483       9.3286      0.00000
    484       9.3442      0.00000
    485       9.3545      0.00000
    486       9.3591      0.00000
    487       9.3631      0.00000
    488       9.3799      0.00000
    489       9.3828      0.00000
    490       9.3953      0.00000
    491       9.4110      0.00000
    492       9.4164      0.00000
    493       9.4257      0.00000
    494       9.4360      0.00000
    495       9.4457      0.00000
    496       9.4582      0.00000
    497       9.4613      0.00000
    498       9.4691      0.00000
    499       9.4718      0.00000
    500       9.4842      0.00000
    501       9.4986      0.00000
    502       9.5070      0.00000
    503       9.5115      0.00000
    504       9.5437      0.00000
    505       9.5661      0.00000
    506       9.5755      0.00000
    507       9.5883      0.00000
    508       9.6024      0.00000
    509       9.6407      0.00000
    510       9.6495      0.00000
    511       9.6667      0.00000
    512       9.6923      0.00000
    513       9.7154      0.00000
    514       9.7161      0.00000
    515       9.7422      0.00000
    516       9.7475      0.00000
    517       9.7595      0.00000
    518       9.7850      0.00000
    519       9.8185      0.00000
    520       9.8337      0.00000
    521       9.8399      0.00000
    522       9.8558      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.048
-15.073  18.379  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.335
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.048  -0.062  -0.026   0.065  10.335   0.034  -0.087 -12.290
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.255   0.147  -0.042   0.112   0.064
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.036
 -0.097  -0.091   2.214  -0.047  -0.038   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.038   0.103   2.247  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.064   0.036  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.78160-16857.99344-15862.01808    21.51879   -29.36490    42.71258
  Hartree  5620.03428  5605.59416  6058.01950    10.83315   -17.69422     5.65096
  E(xc)   -4053.07695 -4053.23050 -4048.51481     0.06820    -0.02272     0.27142
  Local   -2050.91987 -2014.56126 -3380.45302   -31.34997    47.12917   -31.51019
  n-local -2179.95455 -2180.92375 -2195.74224    -0.13235    -0.27582    -0.68626
  augment  1163.80992  1164.40738  1164.30106    -0.00220     0.02838    -0.99696
  Kinetic 15122.69714 15133.70346 15059.48234    -0.37965     0.21998   -15.55381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.23052   -44.04284   -45.96413     0.55596     0.01987    -0.11226
  in kB     -46.18545   -43.06830   -44.94709     0.54366     0.01943    -0.10977
  external pressure =      -44.73 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
 -----------------------------------------------------------------------------------------------
   0.874E+02 0.357E+01 0.104E+03   -.103E+03 0.693E+01 -.132E+03   0.157E+02 -.105E+02 0.275E+02   -.324E-03 -.190E-03 0.789E-04
   0.811E+02 -.160E+01 0.951E+02   -.959E+02 0.128E+02 -.123E+03   0.148E+02 -.112E+02 0.281E+02   0.238E-03 -.244E-04 -.172E-03
   0.896E+02 0.479E+01 0.112E+03   -.106E+03 0.492E+01 -.139E+03   0.167E+02 -.971E+01 0.273E+02   0.116E-03 -.899E-05 -.106E-03
   -.861E+02 -.437E+01 -.113E+03   0.101E+03 -.633E+01 0.140E+03   -.153E+02 0.107E+02 -.276E+02   0.357E-03 0.399E-03 0.107E-03
   -.822E+02 0.217E+01 -.940E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.147E-04 0.126E-03 0.154E-04
   -.840E+02 0.374E+00 -.995E+02   0.993E+02 -.113E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.371E-03 -.124E-03 0.637E-04
   -.464E+02 0.772E+02 0.106E+03   0.468E+02 -.971E+02 -.133E+03   -.296E+00 0.199E+02 0.270E+02   0.111E-02 -.477E-03 0.530E-03
   -.389E+02 0.739E+02 0.867E+02   0.366E+02 -.930E+02 -.114E+03   0.238E+01 0.191E+02 0.273E+02   0.279E-03 -.322E-03 -.228E-03
   -.487E+02 0.765E+02 0.111E+03   0.488E+02 -.962E+02 -.138E+03   -.134E+00 0.196E+02 0.271E+02   0.366E-03 -.728E-04 0.154E-03
   0.450E+02 -.783E+02 -.116E+03   -.462E+02 0.985E+02 0.143E+03   0.116E+01 -.202E+02 -.270E+02   0.767E-04 -.267E-04 0.221E-03
   0.390E+02 -.741E+02 -.933E+02   -.367E+02 0.931E+02 0.121E+03   -.224E+01 -.189E+02 -.277E+02   -.856E-05 0.305E-03 -.165E-03
   0.419E+02 -.753E+02 -.953E+02   -.403E+02 0.948E+02 0.122E+03   -.162E+01 -.194E+02 -.271E+02   -.225E-03 0.304E-03 -.114E-03
   -.396E+02 -.788E+02 0.106E+03   0.562E+02 0.887E+02 -.134E+03   -.166E+02 -.989E+01 0.273E+02   -.326E-03 0.143E-02 0.602E-03
   -.434E+02 -.691E+02 0.839E+02   0.609E+02 0.764E+02 -.111E+03   -.175E+02 -.731E+01 0.272E+02   -.606E-04 0.195E-03 -.244E-04
   -.406E+02 -.798E+02 0.111E+03   0.573E+02 0.896E+02 -.138E+03   -.167E+02 -.981E+01 0.272E+02   -.305E-03 0.369E-03 0.268E-03
   0.384E+02 0.795E+02 -.115E+03   -.548E+02 -.901E+02 0.143E+03   0.163E+02 0.105E+02 -.273E+02   -.163E-03 -.361E-03 -.321E-03
   0.429E+02 0.701E+02 -.939E+02   -.602E+02 -.775E+02 0.122E+03   0.173E+02 0.742E+01 -.278E+02   0.873E-05 -.251E-03 -.452E-03
   0.430E+02 0.733E+02 -.945E+02   -.603E+02 -.815E+02 0.122E+03   0.174E+02 0.819E+01 -.272E+02   0.893E-04 -.712E-03 -.152E-03
   -.850E+02 0.228E+01 0.949E+02   0.103E+03 -.119E+02 -.121E+03   -.181E+02 0.958E+01 0.261E+02   -.480E-06 -.156E-03 0.198E-03
   -.106E+03 -.795E+01 0.103E+03   0.125E+03 -.629E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.369E-03 0.982E-05 0.517E-04
   -.980E+02 -.555E+01 0.105E+03   0.117E+03 -.299E+01 -.132E+03   -.187E+02 0.853E+01 0.265E+02   0.531E-04 -.395E-03 0.240E-04
   0.869E+02 -.978E-01 -.104E+03   -.105E+03 0.973E+01 0.130E+03   0.180E+02 -.963E+01 -.264E+02   0.350E-03 0.275E-03 0.359E-03
   0.106E+03 0.860E+01 -.107E+03   -.125E+03 -.431E+00 0.133E+03   0.191E+02 -.818E+01 -.263E+02   -.402E-03 -.382E-03 -.960E-04
   0.910E+02 0.151E+01 -.958E+02   -.108E+03 0.868E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.931E-04 0.613E-04 -.153E-03
   0.428E+02 -.732E+02 0.954E+02   -.422E+02 0.922E+02 -.123E+03   -.569E+00 -.190E+02 0.278E+02   0.122E-03 -.420E-03 0.369E-03
   0.594E+02 -.867E+02 0.104E+03   -.613E+02 0.107E+03 -.130E+03   0.185E+01 -.203E+02 0.265E+02   0.489E-03 -.261E-03 -.140E-03
   0.537E+02 -.807E+02 0.105E+03   -.548E+02 0.101E+03 -.132E+03   0.114E+01 -.200E+02 0.267E+02   0.211E-03 -.353E-03 -.174E-03
   -.455E+02 0.739E+02 -.102E+03   0.455E+02 -.933E+02 0.130E+03   0.270E-01 0.194E+02 -.275E+02   -.722E-03 0.644E-03 0.430E-03
   -.596E+02 0.866E+02 -.106E+03   0.613E+02 -.107E+03 0.133E+03   -.163E+01 0.203E+02 -.266E+02   -.128E-03 0.315E-03 -.839E-05
   -.470E+02 0.767E+02 -.965E+02   0.466E+02 -.964E+02 0.124E+03   0.387E+00 0.197E+02 -.273E+02   -.234E-03 0.326E-03 0.664E-04
   0.428E+02 0.779E+02 0.947E+02   -.602E+02 -.875E+02 -.122E+03   0.174E+02 0.959E+01 0.274E+02   -.162E-03 0.161E-03 -.120E-03
   0.457E+02 0.963E+02 0.104E+03   -.625E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.166E-03 0.285E-03 -.243E-03
   0.440E+02 0.881E+02 0.105E+03   -.610E+02 -.993E+02 -.131E+03   0.170E+02 0.112E+02 0.266E+02   -.161E-03 0.224E-03 -.357E-03
   -.423E+02 -.787E+02 -.101E+03   0.597E+02 0.886E+02 0.128E+03   -.174E+02 -.993E+01 -.271E+02   -.176E-03 -.929E-03 0.679E-03
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   0.247E-03 -.445E-03 0.200E-03
   -.437E+02 -.797E+02 -.965E+02   0.611E+02 0.893E+02 0.124E+03   -.174E+02 -.954E+01 -.272E+02   -.709E-04 -.321E-03 0.889E-04
   -.615E+02 -.283E+02 0.394E+01   0.870E+02 0.481E+02 -.459E+01   -.254E+02 -.198E+02 0.652E+00   -.355E-03 0.401E-03 0.382E-03
   -.658E+02 -.245E+02 -.712E+00   0.918E+02 0.434E+02 -.638E+00   -.261E+02 -.189E+02 0.135E+01   0.154E-03 -.469E-04 -.220E-03
   -.634E+02 -.253E+02 0.101E+02   0.891E+02 0.447E+02 -.106E+02   -.257E+02 -.194E+02 0.481E+00   0.190E-05 0.222E-03 0.375E-04
   0.585E+02 0.312E+02 -.118E+02   -.837E+02 -.514E+02 0.122E+02   0.252E+02 0.202E+02 -.437E+00   -.954E-04 -.312E-04 0.272E-03
   0.641E+02 0.219E+02 0.164E+01   -.899E+02 -.408E+02 -.699E+00   0.258E+02 0.189E+02 -.935E+00   0.104E-03 0.645E-04 -.268E-04
   0.643E+02 0.261E+02 -.300E+00   -.902E+02 -.454E+02 0.113E+01   0.259E+02 0.194E+02 -.832E+00   -.138E-03 -.741E-04 -.152E-03
   0.562E+02 -.447E+02 -.133E+01   -.860E+02 0.570E+02 0.130E+01   0.298E+02 -.124E+02 0.425E-01   -.173E-03 0.612E-04 0.277E-03
   0.515E+02 -.429E+02 -.904E+01   -.807E+02 0.559E+02 0.838E+01   0.293E+02 -.130E+02 0.669E+00   0.620E-04 0.160E-04 0.193E-03
   0.542E+02 -.429E+02 0.804E+01   -.838E+02 0.555E+02 -.825E+01   0.297E+02 -.126E+02 0.221E+00   -.194E-03 -.551E-05 0.824E-04
   -.560E+02 0.461E+02 -.884E+01   0.860E+02 -.582E+02 0.888E+01   -.300E+02 0.121E+02 -.358E-01   -.106E-03 -.311E-04 -.705E-04
   -.513E+02 0.459E+02 0.452E+01   0.806E+02 -.588E+02 -.389E+01   -.293E+02 0.129E+02 -.626E+00   -.588E-04 -.949E-04 -.310E-03
   -.533E+02 0.413E+02 0.472E+01   0.829E+02 -.539E+02 -.436E+01   -.297E+02 0.126E+02 -.364E+00   -.185E-04 -.356E-03 -.421E-03
   0.531E+01 0.665E+02 0.429E+00   -.146E+01 -.985E+02 -.865E+00   -.385E+01 0.321E+02 0.439E+00   -.235E-03 0.391E-04 0.173E-03
   0.158E+02 0.677E+02 -.784E+01   -.122E+02 -.994E+02 0.739E+01   -.356E+01 0.316E+02 0.445E+00   0.189E-04 -.543E-04 0.193E-04
   0.843E+01 0.670E+02 0.827E+01   -.443E+01 -.990E+02 -.859E+01   -.399E+01 0.320E+02 0.322E+00   0.211E-03 0.196E-03 -.480E-04
   -.386E+01 -.657E+02 -.948E+01   0.204E+00 0.979E+02 0.100E+02   0.366E+01 -.321E+02 -.528E+00   -.336E-03 -.388E-03 0.159E-04
   -.124E+02 -.660E+02 0.403E+01   0.886E+01 0.978E+02 -.324E+01   0.350E+01 -.318E+02 -.790E+00   0.850E-04 0.161E-03 -.694E-04
   -.109E+02 -.680E+02 0.391E+01   0.689E+01 0.999E+02 -.352E+01   0.405E+01 -.319E+02 -.389E+00   0.453E-03 -.935E-04 0.159E-03
   -.870E+02 0.139E+02 -.868E+01   0.115E+03 0.770E+00 0.101E+02   -.285E+02 -.146E+02 -.146E+01   0.334E-03 0.379E-04 -.242E-03
   -.859E+02 0.113E+02 -.204E+02   0.114E+03 0.332E+01 0.231E+02   -.285E+02 -.147E+02 -.269E+01   0.906E-05 -.135E-03 0.409E-03
   -.848E+02 0.119E+02 0.419E+01   0.113E+03 0.298E+01 -.392E+01   -.283E+02 -.149E+02 -.280E+00   -.655E-04 0.188E-03 -.335E-03
   0.896E+02 -.153E+02 0.264E+01   -.118E+03 0.105E+01 -.472E+01   0.287E+02 0.143E+02 0.209E+01   0.744E-04 -.246E-03 0.519E-03
   0.885E+02 -.125E+02 0.148E+02   -.117E+03 -.215E+01 -.171E+02   0.287E+02 0.146E+02 0.225E+01   0.158E-03 0.113E-03 -.173E-03
   0.846E+02 -.109E+02 0.137E+02   -.113E+03 -.406E+01 -.157E+02   0.283E+02 0.150E+02 0.195E+01   -.856E-06 -.189E-03 0.741E-03
   0.343E+02 -.751E+02 0.462E+01   -.616E+02 0.917E+02 -.506E+01   0.273E+02 -.166E+02 0.424E+00   0.418E-04 -.768E-04 -.123E-02
   0.323E+02 -.837E+02 -.133E+02   -.594E+02 0.101E+03 0.151E+02   0.271E+02 -.177E+02 -.177E+01   -.162E-04 0.212E-03 -.426E-03
   0.326E+02 -.790E+02 0.751E+01   -.597E+02 0.961E+02 -.766E+01   0.271E+02 -.170E+02 0.145E+00   0.117E-03 0.179E-04 -.246E-03
   -.351E+02 0.717E+02 -.172E+02   0.624E+02 -.879E+02 0.183E+02   -.273E+02 0.162E+02 -.118E+01   0.148E-04 -.195E-03 0.257E-03
   -.340E+02 0.825E+02 0.122E+02   0.610E+02 -.100E+03 -.142E+02   -.270E+02 0.176E+02 0.196E+01   0.261E-03 -.657E-05 0.328E-03
   -.323E+02 0.810E+02 0.702E+01   0.595E+02 -.983E+02 -.802E+01   -.272E+02 0.173E+02 0.101E+01   -.493E-03 -.146E-04 0.253E-03
   0.478E+02 0.670E+02 -.183E+01   -.485E+02 -.988E+02 0.192E+01   0.772E+00 0.319E+02 -.105E+00   -.696E-04 0.154E-03 -.763E-03
   0.560E+02 0.736E+02 -.152E+02   -.577E+02 -.106E+03 0.172E+02   0.175E+01 0.324E+02 -.201E+01   -.924E-04 0.121E-04 -.370E-03
   0.524E+02 0.677E+02 0.596E+01   -.536E+02 -.997E+02 -.587E+01   0.123E+01 0.319E+02 -.909E-01   -.116E-03 -.102E-03 -.443E-03
   -.436E+02 -.666E+02 -.571E+01   0.440E+02 0.983E+02 0.588E+01   -.431E+00 -.317E+02 -.172E+00   -.113E-03 -.349E-05 0.342E-03
   -.542E+02 -.709E+02 0.128E+02   0.558E+02 0.103E+03 -.149E+02   -.166E+01 -.322E+02 0.213E+01   -.136E-03 -.134E-03 0.777E-04
   -.539E+02 -.704E+02 0.100E+02   0.553E+02 0.103E+03 -.114E+02   -.133E+01 -.322E+02 0.138E+01   -.191E-04 0.860E-04 0.214E-03
   0.142E+02 0.105E+01 0.434E+02   -.235E+02 -.163E+01 -.753E+02   0.933E+01 0.582E+00 0.319E+02   0.746E-03 -.173E-03 0.106E-02
   -.290E+01 -.514E+00 -.508E+02   0.427E+01 0.631E+00 0.827E+02   -.137E+01 -.118E+00 -.319E+02   -.164E-03 0.536E-04 -.534E-03
   -.329E+00 -.113E+00 0.319E+02   0.223E+00 0.170E+00 -.648E+02   0.107E+00 -.573E-01 0.329E+02   -.890E-05 -.898E-04 0.106E-02
   -.302E+02 -.366E+01 -.431E+02   0.481E+02 0.496E+01 0.710E+02   -.179E+02 -.130E+01 -.279E+02   0.754E-03 0.215E-03 0.144E-02
   0.138E+00 0.721E-01 0.465E+02   -.257E+00 -.636E-01 -.789E+02   0.119E+00 -.904E-02 0.324E+02   -.201E-04 -.291E-04 -.177E-02
   0.134E+01 0.167E+00 0.370E+02   -.236E+01 -.227E+00 -.692E+02   0.102E+01 0.594E-01 0.322E+02   -.110E-03 0.166E-03 -.192E-02
   0.101E+03 0.488E+02 0.563E+01   -.990E+02 -.491E+02 -.572E+01   -.202E+01 0.334E+00 0.889E-01   -.848E-04 0.100E-04 0.438E-03
   0.108E+03 0.496E+02 -.240E+02   -.106E+03 -.507E+02 0.240E+02   -.187E+01 0.108E+01 0.318E-01   -.570E-04 0.717E-04 0.952E-04
   0.106E+03 0.493E+02 0.160E+02   -.104E+03 -.499E+02 -.159E+02   -.200E+01 0.617E+00 -.173E+00   0.117E-03 0.132E-03 0.816E-04
   -.954E+02 -.525E+02 -.194E+02   0.934E+02 0.525E+02 0.195E+02   0.200E+01 0.256E-01 -.116E+00   0.141E-03 0.254E-03 0.350E-03
   -.109E+03 -.526E+02 0.211E+02   0.107E+03 0.536E+02 -.210E+02   0.186E+01 -.997E+00 -.153E+00   0.590E-04 0.258E-03 -.347E-03
   -.106E+03 -.482E+02 0.102E+02   0.104E+03 0.490E+02 -.102E+02   0.193E+01 -.785E+00 0.619E-02   -.222E-04 0.511E-03 -.243E-03
   -.867E+02 0.692E+02 0.555E+01   0.863E+02 -.671E+02 -.556E+01   0.430E+00 -.206E+01 0.112E-01   -.245E-03 -.201E-03 -.675E-04
   -.100E+03 0.688E+02 -.280E+02   0.100E+03 -.667E+02 0.280E+02   0.503E-02 -.208E+01 0.925E-01   -.469E-04 -.126E-03 -.332E-03
   -.936E+02 0.685E+02 0.155E+02   0.932E+02 -.664E+02 -.154E+02   0.411E+00 -.205E+01 -.166E+00   -.230E-03 -.556E-04 -.384E-04
   0.872E+02 -.696E+02 -.224E+02   -.865E+02 0.675E+02 0.221E+02   -.657E+00 0.212E+01 0.358E+00   -.502E-03 0.901E-04 0.340E-03
   0.976E+02 -.702E+02 0.222E+02   -.976E+02 0.680E+02 -.220E+02   -.235E-01 0.216E+01 -.169E+00   -.261E-03 0.110E-04 -.166E-03
   0.975E+02 -.674E+02 0.129E+02   -.971E+02 0.654E+02 -.128E+02   -.322E+00 0.200E+01 -.521E-01   -.297E-03 -.784E-04 -.224E-03
   -.996E+01 -.112E+03 0.587E+01   0.856E+01 0.110E+03 -.611E+01   0.140E+01 0.150E+01 0.246E+00   0.138E-03 -.250E-04 0.510E-04
   -.137E+02 -.119E+03 -.260E+02   0.119E+02 0.118E+03 0.259E+02   0.186E+01 0.106E+01 0.111E+00   0.138E-03 0.130E-04 -.131E-03
   -.104E+02 -.117E+03 0.151E+02   0.891E+01 0.116E+03 -.150E+02   0.153E+01 0.143E+01 -.127E+00   0.249E-03 -.875E-04 0.161E-04
   0.758E+01 0.109E+03 -.187E+02   -.628E+01 -.107E+03 0.190E+02   -.131E+01 -.166E+01 -.324E+00   0.337E-03 -.131E-03 0.405E-03
   0.102E+02 0.121E+03 0.220E+02   -.833E+01 -.120E+03 -.219E+02   -.183E+01 -.112E+01 -.179E+00   0.303E-03 0.193E-04 -.162E-03
   0.113E+02 0.116E+03 0.118E+02   -.965E+01 -.115E+03 -.118E+02   -.163E+01 -.127E+01 -.843E-01   0.110E-03 -.335E-03 -.236E-03
   0.129E+02 0.556E+01 -.673E+02   -.125E+02 -.537E+01 0.675E+02   -.334E+00 -.182E+00 -.191E+00   -.118E-03 0.185E-04 0.416E-04
   -.925E+00 0.636E-01 -.335E+02   0.914E+00 -.502E-01 0.339E+02   0.120E-01 -.112E-01 -.450E+00   -.979E-04 -.106E-03 -.658E-04
   -.184E+01 -.699E+00 -.471E+02   0.182E+01 0.768E+00 0.473E+02   0.211E-01 -.704E-01 -.254E+00   0.232E-04 0.304E-03 0.124E-03
   0.343E+01 0.235E+01 0.290E+02   -.338E+01 -.250E+01 -.294E+02   -.539E-01 0.145E+00 0.454E+00   -.131E-04 0.113E-03 0.990E-04
   0.603E+00 -.165E+00 0.645E+02   -.601E+00 0.155E+00 -.647E+02   -.485E-02 0.922E-02 0.131E+00   -.556E-04 -.235E-03 0.195E-04
   -.634E+01 -.398E+01 0.546E+02   0.616E+01 0.388E+01 -.549E+02   0.176E+00 0.980E-01 0.305E+00   0.241E-03 0.847E-05 0.800E-04
   0.409E+01 0.699E+01 -.573E+02   -.401E+01 -.699E+01 0.575E+02   -.797E-01 0.239E-03 -.186E+00   0.770E-04 0.561E-04 0.304E-03
   0.702E+00 0.447E+01 -.501E+02   -.720E+00 -.444E+01 0.501E+02   0.214E-01 -.325E-01 -.303E-01   -.907E-04 -.200E-05 -.393E-04
   -.427E+00 0.112E+01 -.430E+02   0.414E+00 -.108E+01 0.431E+02   0.123E-01 -.405E-01 -.172E+00   0.556E-04 0.625E-04 -.259E-03
   -.669E+01 -.569E+01 0.421E+02   0.651E+01 0.575E+01 -.423E+02   0.173E+00 -.630E-01 0.257E+00   0.378E-04 -.180E-03 0.232E-03
   0.198E+01 -.117E+01 0.469E+02   -.195E+01 0.111E+01 -.469E+02   -.407E-01 0.587E-01 -.413E-01   -.915E-04 -.127E-03 -.136E-03
   -.175E+01 -.278E+01 0.596E+02   0.173E+01 0.277E+01 -.597E+02   0.176E-01 0.933E-02 0.143E+00   -.297E-04 -.369E-04 -.394E-03
   0.834E+01 0.405E+02 -.192E+01   -.926E+01 -.399E+02 0.189E+01   0.925E+00 -.597E+00 0.310E-01   0.727E-05 -.229E-04 0.199E-03
   0.984E+01 0.383E+02 -.810E+01   -.110E+02 -.375E+02 0.799E+01   0.117E+01 -.793E+00 0.113E+00   0.200E-04 -.210E-03 0.169E-04
   0.962E+01 0.409E+02 0.671E+01   -.107E+02 -.403E+02 -.654E+01   0.109E+01 -.682E+00 -.171E+00   0.936E-04 0.859E-04 -.153E-03
   -.717E+01 -.388E+02 -.409E+01   0.799E+01 0.383E+02 0.429E+01   -.818E+00 0.501E+00 -.199E+00   0.936E-04 -.116E-03 0.302E-03
   -.877E+01 -.397E+02 0.641E+01   0.982E+01 0.389E+02 -.627E+01   -.105E+01 0.792E+00 -.136E+00   0.138E-03 0.605E-04 -.691E-04
   -.993E+01 -.395E+02 0.540E+01   0.110E+02 0.389E+02 -.533E+01   -.103E+01 0.662E+00 -.677E-01   0.245E-03 -.311E-03 0.234E-03
   -.385E+02 -.109E+02 0.262E+01   0.385E+02 0.965E+01 -.250E+01   0.289E-02 0.127E+01 -.121E+00   0.202E-04 0.138E-03 0.162E-04
   -.404E+02 -.143E+02 -.850E+01   0.401E+02 0.130E+02 0.840E+01   0.209E+00 0.128E+01 0.105E+00   0.113E-03 0.956E-04 -.252E-03
   -.405E+02 -.115E+02 0.739E+01   0.404E+02 0.102E+02 -.722E+01   0.574E-01 0.132E+01 -.170E+00   0.641E-04 0.151E-03 -.285E-05
   0.360E+02 0.109E+02 -.107E+02   -.362E+02 -.946E+01 0.106E+02   0.112E+00 -.140E+01 0.143E+00   0.548E-04 -.169E-03 0.256E-03
   0.389E+02 0.116E+02 0.577E+01   -.388E+02 -.103E+02 -.560E+01   -.156E+00 -.135E+01 -.163E+00   0.228E-03 0.878E-04 0.229E-04
   0.408E+02 0.130E+02 0.468E+01   -.407E+02 -.118E+02 -.457E+01   -.126E+00 -.117E+01 -.108E+00   -.786E-04 0.186E-04 -.955E-04
   0.310E+02 -.296E+02 0.104E+01   -.299E+02 0.302E+02 -.907E+00   -.116E+01 -.585E+00 -.134E+00   -.262E-03 0.178E-03 0.224E-03
   0.310E+02 -.279E+02 -.997E+01   -.298E+02 0.283E+02 0.993E+01   -.119E+01 -.404E+00 0.420E-01   -.352E-04 -.726E-04 -.149E-04
   0.310E+02 -.292E+02 0.681E+01   -.298E+02 0.298E+02 -.668E+01   -.118E+01 -.609E+00 -.131E+00   -.180E-03 -.336E-05 0.127E-04
   -.295E+02 0.303E+02 -.846E+01   0.284E+02 -.310E+02 0.829E+01   0.116E+01 0.711E+00 0.165E+00   -.209E-03 -.298E-05 -.817E-04
   -.303E+02 0.280E+02 0.607E+01   0.290E+02 -.285E+02 -.590E+01   0.127E+01 0.535E+00 -.163E+00   -.143E-03 -.575E-04 -.237E-03
   -.307E+02 0.290E+02 0.584E+01   0.296E+02 -.295E+02 -.572E+01   0.104E+01 0.453E+00 -.120E+00   -.767E-04 -.164E-03 -.186E-03
   0.277E+02 0.743E+00 0.600E+02   -.320E+02 -.107E+01 -.665E+02   0.426E+01 0.324E+00 0.653E+01   0.842E-04 0.182E-04 0.117E-03
   -.249E+00 0.993E-02 -.695E+02   0.276E+00 -.115E-01 0.774E+02   -.267E-01 0.150E-02 -.789E+01   0.433E-05 0.585E-06 -.155E-03
   -.153E+01 -.573E-01 -.710E+02   0.176E+01 0.677E-01 0.788E+02   -.235E+00 -.102E-01 -.784E+01   -.530E-06 0.919E-06 -.161E-03
   -.156E+02 -.777E+00 -.684E+02   0.178E+02 0.923E+00 0.759E+02   -.221E+01 -.145E+00 -.745E+01   0.393E-04 0.366E-05 0.127E-03
   0.195E+01 0.227E-03 0.677E+02   -.228E+01 -.192E-01 -.756E+02   0.324E+00 0.184E-01 0.784E+01   0.332E-05 0.673E-06 -.996E-04
   -.320E+00 0.779E-01 -.758E+02   0.344E+00 -.921E-01 0.836E+02   -.227E-01 0.144E-01 -.786E+01   0.458E-05 -.569E-05 0.998E-04
 -----------------------------------------------------------------------------------------------
   0.635E+01 0.280E+00 -.517E+02   0.232E-12 -.106E-12 0.838E-12   -.635E+01 -.283E+00 0.517E+02   0.177E-02 -.105E-02 -.143E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93524      0.73236      0.42382        -0.002312     -0.002001      0.001901
      2.97340      0.74958      7.31219         0.004674      0.001445     -0.001710
      2.87344      0.69848     14.27588        -0.000698     -0.001248     -0.000393
      1.83641      7.53116      6.45065         0.003682      0.002697      0.000445
      1.80393      7.51589     13.35856        -0.000121      0.000822      0.000028
      1.83776      7.53082     20.26793         0.004526      0.000552     -0.000732
      7.53995      2.10336      0.46769         0.014652     -0.007570      0.005682
      7.41539      2.18596      7.34725        -0.000480     -0.002313      0.000875
      7.52562      2.12227     14.28303         0.005657     -0.002396      0.001000
     -2.79607      6.19308      6.38367         0.000957      0.000453      0.000865
     -2.64180      6.08804     13.35573        -0.001733      0.003960     -0.000863
     -2.66313      6.10961     20.24531        -0.004960      0.004921     -0.001404
      3.94694      5.45274      0.47033        -0.002564      0.016966      0.005682
      3.94427      5.30674      7.35755         0.000391      0.002775      0.002003
      3.94667      5.45112     14.28462        -0.000858      0.005878      0.002526
      0.84461      2.79042      6.38875         0.000088     -0.002534     -0.001934
      0.83489      2.94175     13.35444         0.001121     -0.005786     -0.002017
      0.83842      2.91806     20.24225         0.000412     -0.007187     -0.001630
      2.00400      7.60472      3.95137        -0.000174      0.000358      0.000912
      1.99439      7.62765     10.86675         0.002780      0.000959      0.000244
      1.99993      7.62781     17.77083        -0.004062     -0.004660     -0.001870
      2.81789      0.68121      2.92447         0.007925      0.007391      0.003114
      2.75160      0.62972      9.80645        -0.005933     -0.004163     -0.004047
      2.86728      0.70319     16.77896         0.002249      0.000823     -0.000382
     -2.71701      6.11859      3.88204         0.001387     -0.002583      0.000899
     -2.81652      6.17912     10.86205         0.005715     -0.003852     -0.002092
     -2.77519      6.14919     17.74730         0.003446     -0.002305     -0.002028
      7.52066      2.14910      2.97417        -0.010348      0.008198      0.004433
      7.58374      2.10701      9.83872        -0.003159      0.003915      0.000509
      7.50197      2.13955     16.78663        -0.004484      0.002487      0.000787
      0.82671      2.85802      3.88680        -0.000330      0.004359     -0.002459
      0.82648      2.73740     10.86105        -0.001824      0.004662     -0.002827
      0.83477      2.78428     17.74418        -0.000283      0.005143     -0.003583
      3.96050      5.42884      2.97582        -0.001390     -0.012456      0.005117
      3.95079      5.51299      9.84796         0.002931     -0.007158      0.001502
      3.96338      5.42999     16.78777        -0.000916     -0.004727      0.002502
     -0.84949      4.03300      1.69007        -0.002948      0.004136      0.001287
     -0.83147      4.02596      8.58309         0.002339     -0.000985     -0.001380
     -0.84662      4.02799     15.52473        -0.001056      0.001356      0.001096
      5.63665      4.24004      5.16709        -0.000621     -0.000213      0.001811
      5.61788      4.24702     12.10557         0.000517      0.001073      0.001313
      5.63098      4.23723     19.01094        -0.000551      0.001726     -0.000397
      1.71412      5.51591      1.72729        -0.002104     -0.000559      0.005317
      1.71179      5.52273      8.61619        -0.000143      0.000749      0.002415
      1.71562      5.52821     15.54161        -0.000636     -0.001306      0.003058
      3.07804      2.77135      5.13665        -0.000571     -0.000192     -0.003224
      3.06662      2.73567     12.08932         0.000357      0.000226     -0.003062
      3.07528      2.76283     18.98512        -0.002086     -0.003131     -0.003812
     -0.86431      6.98874      1.68757        -0.003828     -0.000100      0.002384
     -0.87340      6.98565      8.58493         0.001541     -0.000999      0.000174
     -0.85968      6.99095     15.52894         0.002272      0.000337      0.000586
      5.66991      1.28974      5.17942        -0.005204     -0.000632     -0.001340
      5.64535      1.28667     12.10064         0.001604      0.001009     -0.001235
      5.63822      1.27977     19.00759         0.003990     -0.000599      0.001178
      5.03349      1.01836      1.76830         0.003107     -0.000440     -0.006367
      5.01477      1.02203      8.73364        -0.001786      0.001327      0.004345
      5.02486      1.03135     15.54077         0.000495      0.000745     -0.002653
     -0.24010      7.26637      5.07120         0.003111     -0.004486      0.003465
     -0.25649      7.25632     11.96414         0.001668      0.000924     -0.002258
     -0.23297      7.23711     18.89569        -0.001538      0.002364      0.006557
      6.14929      3.81090      1.68727        -0.000668     -0.001330     -0.015506
      6.15856      3.86354      8.70983         0.000138      0.001442     -0.006628
      6.14889      3.82971     15.52230         0.000101      0.000659     -0.006272
     -1.36398      4.47954      5.20760        -0.000334     -0.001359      0.003818
     -1.37705      4.42460     11.97953         0.001162      0.000070      0.007542
     -1.36315      4.42400     18.92999        -0.001487     -0.000383      0.007759
      3.17471      3.40681      1.71459         0.001709      0.001754     -0.016437
      3.13543      3.38981      8.73604        -0.001780     -0.001225     -0.003246
      3.16350      3.40971     15.53497        -0.000823     -0.000132     -0.005816
      1.60260      4.86456      5.16984        -0.001047      0.000279      0.003231
      1.63422      4.86482     11.96973        -0.000017     -0.000663      0.002769
      1.63080      4.87925     18.90864        -0.001684     -0.001042      0.007377
      0.04308      0.00053      1.79555        -0.006024      0.000337      0.008176
      4.75294      8.27046      8.21784         0.000283     -0.000703     -0.000411
      0.00350      0.00006     15.71323         0.001319     -0.000025      0.005452
      4.70631      8.26894      5.02761         0.009272      0.000815      0.007525
      0.00056     -0.00026     12.47751        -0.000080     -0.000564     -0.007922
     -4.75556      8.27319     19.28429         0.000201     -0.000988     -0.009477
      1.20974      2.11981      1.66339         0.000755     -0.000656     -0.002082
      1.16664      2.03572      8.61803        -0.000756     -0.001211     -0.003600
      1.20515      2.08182     15.51365        -0.001183     -0.000522     -0.001204
      3.58481      6.10689      5.21681        -0.001830      0.000498     -0.000433
      3.59359      6.23204     12.07654        -0.000810     -0.001264     -0.000075
      3.59797      6.20876     18.98612         0.001274     -0.002648      0.001582
      2.40223      8.26319      1.70039         0.004112     -0.000701      0.001826
      7.17953      0.01050      8.63316        -0.000547      0.000251      0.001205
      2.37650      8.26809     15.52032         0.000092     -0.000133      0.002129
      2.35762      0.00987      5.13737         0.005428     -0.000870      0.004478
     -2.41919      8.27191     12.06353         0.001420     -0.000652     -0.000391
     -2.37247      8.26679     18.97248         0.001100     -0.000520     -0.002420
      5.99388      6.15992      1.66983         0.001457     -0.003282     -0.000121
      5.94508      6.24343      8.62676        -0.000209      0.001461     -0.001294
     -3.56783      6.19062     15.51646        -0.001836     -0.000378     -0.000555
     -1.21381      2.14198      5.20152        -0.003335     -0.001894      0.000157
     -1.17587      2.04307     12.07262        -0.001159     -0.000180     -0.001507
     -1.18251      2.05694     18.97896         0.001231      0.001642      0.000696
      0.03487      5.57235      6.88544        -0.000260     -0.001179      0.000985
      0.00645      5.51753     13.77737         0.001274      0.002130      0.001374
      0.01828      5.52454     20.69231        -0.001740     -0.000280      0.003908
      4.77170      2.74418      6.91809        -0.002745     -0.002035     -0.003076
      4.77054      2.75213     13.80756        -0.002210     -0.001317     -0.003689
      4.76233      2.72642     20.71155        -0.003428     -0.002339     -0.004302
      4.80417      2.76145      3.45530         0.000962      0.004498     -0.005260
      4.78983      2.76965     10.40084         0.003468      0.004917     -0.000493
      4.78981      2.76300     17.27591        -0.000062      0.001398     -0.001824
     -0.02367      5.50002      3.40866        -0.000903     -0.000557      0.003437
     -0.00925      5.50964     10.29699        -0.002181     -0.001815      0.002118
     -0.00737      5.50168     17.21537        -0.001220     -0.001929      0.004380
      3.67490      0.24728      1.70350         0.002564      0.002500     -0.001000
      3.66357      0.24648      8.61014        -0.000147      0.000063      0.000733
      3.67161      0.24865     15.53205         0.000769      0.000040     -0.000621
      1.12174      8.02958      5.16114         0.000294      0.000091     -0.000729
      1.09865      8.02584     12.07162         0.001774      0.001662     -0.000521
      1.11444      8.02315     18.98352         0.000524     -0.000024      0.000435
      7.51064      3.04288      1.70439        -0.000134     -0.000092     -0.000427
      7.50052      3.06994      8.62244        -0.000822      0.000655     -0.001160
      7.50368      3.04974     15.52958        -0.000166      0.000118     -0.000706
     -2.73037      5.23865      5.16070        -0.000508     -0.000832      0.001951
     -2.72219      5.21356     12.07521         0.000501     -0.000313      0.001661
     -2.71341      5.20718     18.98176        -0.001570      0.000777      0.001771
      3.16531      4.96999      1.72393        -0.000330      0.001544     -0.000412
      3.15057      4.94792      8.64418         0.000740     -0.001183      0.001056
      3.16295      4.97305     15.53886        -0.000849     -0.000252      0.000826
      1.62157      3.30069      5.14418         0.000273     -0.000442     -0.001727
      1.62399      3.30551     12.06688         0.000356     -0.000909     -0.001044
      1.62990      3.31858     18.96706        -0.000390     -0.001601     -0.000112
      4.17582      8.22910      4.20617         0.006296      0.001576      0.006915
     -4.77213      8.27193     13.45618         0.000357      0.000006     -0.009079
      0.05044      0.00206     20.26415        -0.001584      0.000314     -0.010292
      0.31946      0.01844      2.73463        -0.015456      0.001014      0.010474
      4.71222      8.26811      7.23801        -0.003889     -0.000530     -0.000809
     -4.76961      8.27066     16.69131         0.001106      0.000282      0.004625
 -----------------------------------------------------------------------------------
    total drift:                                0.003984     -0.004813     -0.008201


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63619118 eV

  energy  without entropy=     -934.63619118  energy(sigma->0) =     -934.63619118
 
 d Force = 0.2104563E-03[ 0.204E-03, 0.217E-03]  d Energy = 0.2157322E-03-0.528E-05
 d Force = 0.1471157E-01[ 0.149E-01, 0.145E-01]  d Ewald  = 0.1471327E-01-0.170E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.23052      0.55596     -0.11226
      0.55596    -44.04284      0.01987
     -0.11226      0.01987    -45.96413
  FORCES: max atom, RMS     0.018698    0.006033
  FORCE total and by dimension    0.069317    0.016966
  Stress total and by dimension   79.270671   47.230519
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.927E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.4701
 eigenvalue spectrum of G is  4.4701  4.4701


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61312.42 KBytes
  max/ min on nodes  :       5743.75       4783.94

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.14: real time    9.18


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.81
       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    1.89: real time    1.89

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.1977356E-03  (-0.4086118E-01)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8604649 magnetization 

 Broyden mixing:
  rms(total) = 0.10829E-01    rms(broyden)= 0.10722E-01
  rms(prec ) = 0.11043E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.34730611
  -Hartree energ DENC   =    -17283.62009030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55281557
  PAW double counting   =    101738.03746314  -101734.30845515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59782339
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63599384 eV

  energy without entropy =     -934.63599384  energy(sigma->0) =     -934.63599384


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       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    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8796719E-03  (-0.9725681E-03)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8605235 magnetization 

 Broyden mixing:
  rms(total) = 0.52200E-02    rms(broyden)= 0.51965E-02
  rms(prec ) = 0.54818E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9119
  0.9119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.34730611
  -Hartree energ DENC   =    -17283.59968140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55113162
  PAW double counting   =    101738.40794508  -101734.67973595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61662915
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63687351 eV

  energy without entropy =     -934.63687351  energy(sigma->0) =     -934.63687351


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  4982
 total energy-change (2. order) : 0.6539722E-04  (-0.2958467E-04)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8604046 magnetization 

 Broyden mixing:
  rms(total) = 0.33842E-02    rms(broyden)= 0.33814E-02
  rms(prec ) = 0.35707E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6646
  1.0366  2.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.34730611
  -Hartree energ DENC   =    -17283.61748109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55213846
  PAW double counting   =    101738.40289147  -101734.67463171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59982153
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63680812 eV

  energy without entropy =     -934.63680812  energy(sigma->0) =     -934.63680812


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4285
 total energy-change (2. order) : 0.1756618E-04  (-0.1748792E-04)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8602490 magnetization 

 Broyden mixing:
  rms(total) = 0.94636E-03    rms(broyden)= 0.94470E-03
  rms(prec ) = 0.99741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3873
  2.2400  0.9609  0.9609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.34730611
  -Hartree energ DENC   =    -17283.63208328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55277387
  PAW double counting   =    101738.30176706  -101734.57258121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58676327
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63679055 eV

  energy without entropy =     -934.63679055  energy(sigma->0) =     -934.63679055


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.96: real time    0.96
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.51

 eigenvalue-minimisations  :  5164
 total energy-change (2. order) : 0.2637098E-05  (-0.1376214E-05)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8602616 magnetization 

 Broyden mixing:
  rms(total) = 0.48420E-03    rms(broyden)= 0.48399E-03
  rms(prec ) = 0.50542E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4109
  2.2605  0.9092  1.2369  1.2369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.34730611
  -Hartree energ DENC   =    -17283.62585195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55233930
  PAW double counting   =    101738.28792762  -101734.55850143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59279773
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63678791 eV

  energy without entropy =     -934.63678791  energy(sigma->0) =     -934.63678791


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
WARNING in EDDRMM: call to ZHEGV failed, returncode =   8  4 23
  RMM-DIIS:  cpu time    0.64: real time    0.64
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  3241
 total energy-change (2. order) :-0.2188317E-06  (-0.5779585E-06)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8602616 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.34730611
  -Hartree energ DENC   =    -17283.62285959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55212576
  PAW double counting   =    101738.26740493  -101734.53767437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59588114
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63678813 eV

  energy without entropy =     -934.63678813  energy(sigma->0) =     -934.63678813


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




 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 -71.4988       2 -71.4746       3 -71.4846       4 -71.4986       5 -71.4761
       6 -71.4852       7 -71.5216       8 -71.5028       9 -71.4836      10 -71.5388
      11 -71.4679      12 -71.4922      13 -71.5049      14 -71.5292      15 -71.4798
      16 -71.5223      17 -71.4650      18 -71.4988      19 -71.5244      20 -71.4936
      21 -71.4869      22 -71.4932      23 -71.4893      24 -71.4540      25 -71.5114
      26 -71.4875      27 -71.4974      28 -71.4976      29 -71.5016      30 -71.4524
      31 -71.4966      32 -71.4822      33 -71.5028      34 -71.4824      35 -71.5113
      36 -71.4502      37 -71.7365      38 -71.7318      39 -71.7038      40 -71.7576
      41 -71.7278      42 -71.7050      43 -71.7229      44 -71.7511      45 -71.6989
      46 -71.7373      47 -71.7258      48 -71.7108      49 -71.7020      50 -71.7490
      51 -71.6967      52 -71.6960      53 -71.7279      54 -71.7126      55 -71.6972
      56 -71.7098      57 -71.6923      58 -71.6897      59 -71.6949      60 -71.6938
      61 -71.7332      62 -71.7017      63 -71.6924      64 -71.7778      65 -71.6941
      66 -71.6886      67 -71.7165      68 -71.7038      69 -71.6896      70 -71.7534
      71 -71.6889      72 -71.6891      73 -71.2640      74 -71.0291      75 -71.2183
      76 -71.3373      77 -71.0667      78 -71.1096      79 -44.6347      80 -44.6161
      81 -44.6019      82 -44.6959      83 -44.5953      84 -44.6083      85 -44.6811
      86 -44.6024      87 -44.6104      88 -44.7513      89 -44.6136      90 -44.5996
      91 -44.6087      92 -44.6303      93 -44.6021      94 -44.6379      95 -44.5947
      96 -44.6158      97 -44.8556      98 -44.9593      99 -44.9169     100 -44.9827
     101 -44.8281     102 -44.8448     103 -44.8476     104 -44.8434     105 -44.8719
     106 -44.8699     107 -44.8498     108 -44.7718     109 -86.5481     110 -86.5547
     111 -86.5284     112 -86.5556     113 -86.5447     114 -86.5418     115 -86.5671
     116 -86.5537     117 -86.5286     118 -86.5901     119 -86.5400     120 -86.5402
     121 -86.5535     122 -86.5675     123 -86.5270     124 -86.5716     125 -86.5382
     126 -86.5446     127 -36.2294     128 -35.7111     129 -35.7335     130 -36.0875
     131 -35.5923     132 -35.9713
 
 
 
 E-fermi :   2.0562     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0879      2.00000
      2     -36.0648      2.00000
      3     -36.0278      2.00000
      4     -35.9899      2.00000
      5     -35.9897      2.00000
      6     -35.9790      2.00000
      7     -35.9703      2.00000
      8     -35.9688      2.00000
      9     -35.9650      2.00000
     10     -35.9563      2.00000
     11     -35.9435      2.00000
     12     -35.8963      2.00000
     13     -35.8668      2.00000
     14     -35.8235      2.00000
     15     -35.8020      2.00000
     16     -35.7681      2.00000
     17     -35.7619      2.00000
     18     -35.7513      2.00000
     19     -35.7391      2.00000
     20     -35.7378      2.00000
     21     -35.7374      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7314      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7260      2.00000
     28     -35.7240      2.00000
     29     -35.7188      2.00000
     30     -35.7168      2.00000
     31     -18.3230      2.00000
     32     -18.2988      2.00000
     33     -18.2940      2.00000
     34     -18.2883      2.00000
     35     -18.2721      2.00000
     36     -18.2566      2.00000
     37     -18.2533      2.00000
     38     -18.2495      2.00000
     39     -18.2423      2.00000
     40     -18.2242      2.00000
     41     -18.2166      2.00000
     42     -18.1704      2.00000
     43     -18.1648      2.00000
     44     -18.1592      2.00000
     45     -18.1550      2.00000
     46     -18.1440      2.00000
     47     -18.0726      2.00000
     48     -18.0618      2.00000
     49     -17.5651      2.00000
     50     -17.4486      2.00000
     51     -17.4454      2.00000
     52     -17.3116      2.00000
     53     -17.2905      2.00000
     54     -17.2724      2.00000
     55     -17.2553      2.00000
     56     -17.2515      2.00000
     57     -17.2360      2.00000
     58     -17.2317      2.00000
     59     -17.2248      2.00000
     60     -17.2240      2.00000
     61     -17.2129      2.00000
     62     -17.1865      2.00000
     63     -17.1834      2.00000
     64     -17.1818      2.00000
     65     -17.1781      2.00000
     66     -17.1737      2.00000
     67     -17.1605      2.00000
     68     -17.1433      2.00000
     69     -17.1276      2.00000
     70     -17.1136      2.00000
     71     -17.1091      2.00000
     72     -17.1032      2.00000
     73     -17.0953      2.00000
     74     -17.0860      2.00000
     75     -17.0833      2.00000
     76     -17.0794      2.00000
     77     -17.0749      2.00000
     78     -17.0726      2.00000
     79     -17.0714      2.00000
     80     -17.0579      2.00000
     81     -17.0567      2.00000
     82     -17.0464      2.00000
     83     -17.0401      2.00000
     84     -17.0370      2.00000
     85     -17.0348      2.00000
     86     -17.0289      2.00000
     87     -17.0264      2.00000
     88     -17.0037      2.00000
     89     -16.9895      2.00000
     90     -16.9656      2.00000
     91     -16.9622      2.00000
     92     -16.9551      2.00000
     93     -16.9483      2.00000
     94     -16.9414      2.00000
     95     -16.9354      2.00000
     96     -16.9133      2.00000
     97     -16.9042      2.00000
     98     -16.8993      2.00000
     99     -16.8954      2.00000
    100     -16.8931      2.00000
    101     -16.8899      2.00000
    102     -16.8850      2.00000
    103     -16.8803      2.00000
    104     -16.8759      2.00000
    105     -16.8738      2.00000
    106     -16.8726      2.00000
    107     -16.8687      2.00000
    108     -16.8607      2.00000
    109     -16.8555      2.00000
    110     -16.8542      2.00000
    111     -16.8470      2.00000
    112     -16.8422      2.00000
    113     -16.8377      2.00000
    114     -16.8363      2.00000
    115     -16.8306      2.00000
    116     -16.8098      2.00000
    117     -16.8050      2.00000
    118     -16.7940      2.00000
    119     -16.7877      2.00000
    120     -16.7807      2.00000
    121     -16.7802      2.00000
    122     -16.7387      2.00000
    123     -16.7317      2.00000
    124     -16.7058      2.00000
    125     -16.6950      2.00000
    126     -16.6920      2.00000
    127     -16.6901      2.00000
    128     -16.6887      2.00000
    129     -16.6855      2.00000
    130     -16.6814      2.00000
    131     -16.6465      2.00000
    132     -16.6418      2.00000
    133     -16.6396      2.00000
    134     -16.6314      2.00000
    135     -16.6103      2.00000
    136     -16.6102      2.00000
    137     -16.5991      2.00000
    138     -16.5963      2.00000
    139     -15.5866      2.00000
    140     -15.4470      2.00000
    141     -15.4383      2.00000
    142     -15.4357      2.00000
    143     -15.4257      2.00000
    144     -15.3870      2.00000
    145     -15.3837      2.00000
    146     -15.3779      2.00000
    147     -15.3716      2.00000
    148     -15.3636      2.00000
    149     -15.3541      2.00000
    150     -15.3445      2.00000
    151     -15.3206      2.00000
    152     -15.3169      2.00000
    153     -15.3115      2.00000
    154     -15.3086      2.00000
    155     -15.2621      2.00000
    156     -15.2409      2.00000
    157     -15.2379      2.00000
    158     -15.2350      2.00000
    159     -15.2280      2.00000
    160     -15.2266      2.00000
    161     -15.2195      2.00000
    162     -15.2055      2.00000
    163     -15.2036      2.00000
    164     -15.1916      2.00000
    165     -15.1889      2.00000
    166     -15.1852      2.00000
    167     -15.1815      2.00000
    168     -15.1770      2.00000
    169     -15.1699      2.00000
    170     -15.1675      2.00000
    171     -15.1627      2.00000
    172     -15.1542      2.00000
    173     -15.1432      2.00000
    174     -15.1397      2.00000
    175     -15.1210      2.00000
    176     -15.0945      2.00000
    177     -15.0938      2.00000
    178     -15.0904      2.00000
    179     -15.0874      2.00000
    180     -15.0836      2.00000
    181     -15.0806      2.00000
    182     -15.0557      2.00000
    183     -15.0549      2.00000
    184     -15.0452      2.00000
    185     -15.0406      2.00000
    186     -15.0356      2.00000
    187     -15.0321      2.00000
    188     -15.0157      2.00000
    189     -15.0106      2.00000
    190     -14.9577      2.00000
    191     -14.9502      2.00000
    192     -14.9482      2.00000
    193     -14.9333      2.00000
    194     -14.8057      2.00000
    195     -14.7882      2.00000
    196     -14.6659      2.00000
    197     -14.6367      2.00000
    198     -14.5953      2.00000
    199      -5.3284      2.00000
    200      -5.1807      2.00000
    201      -5.1789      2.00000
    202      -5.0021      2.00000
    203      -4.9982      2.00000
    204      -4.9322      2.00000
    205      -4.9278      2.00000
    206      -4.9112      2.00000
    207      -4.9092      2.00000
    208      -4.9030      2.00000
    209      -4.8962      2.00000
    210      -4.8527      2.00000
    211      -4.8432      2.00000
    212      -4.8283      2.00000
    213      -4.8242      2.00000
    214      -4.8228      2.00000
    215      -4.8124      2.00000
    216      -4.8105      2.00000
    217      -3.2906      2.00000
    218      -3.1301      2.00000
    219      -3.0814      2.00000
    220      -3.0739      2.00000
    221      -3.0417      2.00000
    222      -3.0246      2.00000
    223      -3.0183      2.00000
    224      -3.0150      2.00000
    225      -3.0097      2.00000
    226      -2.9925      2.00000
    227      -2.9891      2.00000
    228      -2.9839      2.00000
    229      -2.9819      2.00000
    230      -2.9793      2.00000
    231      -2.9751      2.00000
    232      -2.9360      2.00000
    233      -2.9309      2.00000
    234      -2.9246      2.00000
    235      -2.8690      2.00000
    236      -2.8597      2.00000
    237      -2.8060      2.00000
    238      -2.7818      2.00000
    239      -2.7734      2.00000
    240      -2.7462      2.00000
    241      -2.7444      2.00000
    242      -2.7262      2.00000
    243      -2.6906      2.00000
    244      -2.6516      2.00000
    245      -2.6449      2.00000
    246      -2.6434      2.00000
    247      -2.6385      2.00000
    248      -2.6301      2.00000
    249      -2.6133      2.00000
    250      -2.6011      2.00000
    251      -2.5733      2.00000
    252      -2.5588      2.00000
    253      -2.5521      2.00000
    254      -2.5475      2.00000
    255      -2.5437      2.00000
    256      -2.5415      2.00000
    257      -2.5054      2.00000
    258      -2.4808      2.00000
    259      -2.4734      2.00000
    260      -2.4684      2.00000
    261      -2.4607      2.00000
    262      -2.4579      2.00000
    263      -2.4431      2.00000
    264      -2.4250      2.00000
    265      -2.4238      2.00000
    266      -2.4192      2.00000
    267      -2.4114      2.00000
    268      -2.4104      2.00000
    269      -2.4042      2.00000
    270      -2.3580      2.00000
    271      -2.3332      2.00000
    272      -2.3305      2.00000
    273      -2.3011      2.00000
    274      -2.0383      2.00000
    275      -1.9026      2.00000
    276      -1.7402      2.00000
    277      -1.1078      2.00000
    278      -1.0910      2.00000
    279      -1.0819      2.00000
    280      -1.0577      2.00000
    281      -1.0429      2.00000
    282      -1.0097      2.00000
    283      -0.8878      2.00000
    284      -0.8733      2.00000
    285      -0.8691      2.00000
    286      -0.8586      2.00000
    287      -0.7941      2.00000
    288      -0.7849      2.00000
    289      -0.7463      2.00000
    290      -0.7358      2.00000
    291      -0.7174      2.00000
    292      -0.6922      2.00000
    293      -0.6869      2.00000
    294      -0.6849      2.00000
    295      -0.6728      2.00000
    296      -0.6655      2.00000
    297      -0.6490      2.00000
    298      -0.6135      2.00000
    299      -0.5309      2.00000
    300      -0.5185      2.00000
    301      -0.5152      2.00000
    302      -0.5056      2.00000
    303      -0.5042      2.00000
    304      -0.4983      2.00000
    305      -0.4938      2.00000
    306      -0.4716      2.00000
    307      -0.4639      2.00000
    308      -0.4616      2.00000
    309      -0.4526      2.00000
    310      -0.4452      2.00000
    311      -0.4356      2.00000
    312      -0.4023      2.00000
    313      -0.3986      2.00000
    314      -0.3904      2.00000
    315      -0.3802      2.00000
    316      -0.3605      2.00000
    317      -0.3515      2.00000
    318      -0.3469      2.00000
    319      -0.3344      2.00000
    320      -0.3239      2.00000
    321      -0.3153      2.00000
    322      -0.2987      2.00000
    323      -0.2955      2.00000
    324      -0.2788      2.00000
    325      -0.2699      2.00000
    326      -0.2618      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0616      2.00000
    330      -0.0579      2.00000
    331       0.0078      2.00000
    332       0.0175      2.00000
    333       0.0392      2.00000
    334       0.0434      2.00000
    335       0.0465      2.00000
    336       0.0493      2.00000
    337       0.0521      2.00000
    338       0.0998      2.00000
    339       0.1048      2.00000
    340       0.1171      2.00000
    341       0.1228      2.00000
    342       0.1295      2.00000
    343       0.1373      2.00000
    344       0.1741      2.00000
    345       0.1839      2.00000
    346       0.1896      2.00000
    347       0.1917      2.00000
    348       0.1966      2.00000
    349       0.2042      2.00000
    350       0.2061      2.00000
    351       0.2389      2.00000
    352       0.2462      2.00000
    353       0.2560      2.00000
    354       0.2628      2.00000
    355       0.2763      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2955      2.00000
    359       0.3755      2.00000
    360       0.3897      2.00000
    361       0.4082      2.00000
    362       0.4133      2.00000
    363       0.4217      2.00000
    364       0.4569      2.00000
    365       0.4721      2.00000
    366       0.6859      2.00000
    367       0.8715      2.00000
    368       0.8949      2.00000
    369       0.9252      2.00000
    370       0.9446      2.00000
    371       0.9503      2.00000
    372       0.9610      2.00000
    373       0.9812      2.00000
    374       0.9914      2.00000
    375       0.9931      2.00000
    376       0.9973      2.00000
    377       1.0264      2.00000
    378       1.0399      2.00000
    379       1.0644      2.00000
    380       1.1282      2.00000
    381       1.1316      2.00000
    382       1.1903      2.00000
    383       1.1972      2.00000
    384       1.2049      2.00000
    385       1.2415      2.00000
    386       1.2421      2.00000
    387       1.2496      2.00000
    388       1.2528      2.00000
    389       1.2567      2.00000
    390       1.2598      2.00000
    391       1.2671      2.00000
    392       1.2705      2.00000
    393       1.2969      2.00000
    394       1.3009      2.00000
    395       1.3076      2.00000
    396       1.3088      2.00000
    397       1.3214      2.00000
    398       1.3399      2.00000
    399       1.3624      2.00000
    400       1.3773      2.00000
    401       1.3837      2.00000
    402       1.3979      2.00000
    403       1.4090      2.00000
    404       1.4271      2.00000
    405       1.4305      2.00000
    406       1.4434      2.00000
    407       1.4576      2.00000
    408       1.4852      2.00000
    409       1.4906      2.00000
    410       1.5313      2.00000
    411       1.5382      2.00000
    412       1.5401      2.00000
    413       1.5692      2.00000
    414       1.5702      2.00000
    415       1.6324      2.00000
    416       1.6356      2.00000
    417       1.6458      2.00000
    418       1.6542      2.00000
    419       1.6588      2.00000
    420       1.6806      2.00000
    421       1.6880      2.00000
    422       1.6883      2.00000
    423       1.6986      2.00000
    424       1.7088      2.00000
    425       1.7179      2.00000
    426       1.7280      2.00000
    427       1.7372      2.00000
    428       1.7441      2.00000
    429       1.7675      2.00000
    430       1.7836      2.00000
    431       1.8019      2.00000
    432       1.8070      2.00000
    433       7.1158      0.00000
    434       7.7031      0.00000
    435       7.8083      0.00000
    436       8.1710      0.00000
    437       8.3830      0.00000
    438       8.4673      0.00000
    439       8.4944      0.00000
    440       8.5168      0.00000
    441       8.5376      0.00000
    442       8.5619      0.00000
    443       8.5650      0.00000
    444       8.5778      0.00000
    445       8.5857      0.00000
    446       8.5976      0.00000
    447       8.6351      0.00000
    448       8.6477      0.00000
    449       8.6718      0.00000
    450       8.6957      0.00000
    451       8.7218      0.00000
    452       8.7270      0.00000
    453       8.7347      0.00000
    454       8.7415      0.00000
    455       8.7848      0.00000
    456       8.8030      0.00000
    457       8.8890      0.00000
    458       8.9249      0.00000
    459       8.9337      0.00000
    460       8.9825      0.00000
    461       9.0183      0.00000
    462       9.0325      0.00000
    463       9.0358      0.00000
    464       9.0504      0.00000
    465       9.0550      0.00000
    466       9.0637      0.00000
    467       9.0752      0.00000
    468       9.0824      0.00000
    469       9.0906      0.00000
    470       9.1274      0.00000
    471       9.1382      0.00000
    472       9.1598      0.00000
    473       9.1915      0.00000
    474       9.2014      0.00000
    475       9.2194      0.00000
    476       9.2357      0.00000
    477       9.2426      0.00000
    478       9.2446      0.00000
    479       9.2584      0.00000
    480       9.2601      0.00000
    481       9.2646      0.00000
    482       9.2796      0.00000
    483       9.2853      0.00000
    484       9.2959      0.00000
    485       9.3262      0.00000
    486       9.3382      0.00000
    487       9.3573      0.00000
    488       9.3716      0.00000
    489       9.3814      0.00000
    490       9.4688      0.00000
    491       9.4930      0.00000
    492       9.5005      0.00000
    493       9.5072      0.00000
    494       9.5222      0.00000
    495       9.5261      0.00000
    496       9.5355      0.00000
    497       9.5398      0.00000
    498       9.5496      0.00000
    499       9.5555      0.00000
    500       9.5663      0.00000
    501       9.5715      0.00000
    502       9.5782      0.00000
    503       9.5897      0.00000
    504       9.5950      0.00000
    505       9.6092      0.00000
    506       9.6150      0.00000
    507       9.6339      0.00000
    508       9.6466      0.00000
    509       9.6618      0.00000
    510       9.6672      0.00000
    511       9.6751      0.00000
    512       9.6775      0.00000
    513       9.6956      0.00000
    514       9.6985      0.00000
    515       9.7062      0.00000
    516       9.7264      0.00000
    517       9.7377      0.00000
    518       9.7458      0.00000
    519       9.7860      0.00000
    520       9.7997      0.00000
    521       9.8022      0.00000
    522       9.8209      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0879      2.00000
      2     -36.0648      2.00000
      3     -36.0278      2.00000
      4     -35.9899      2.00000
      5     -35.9897      2.00000
      6     -35.9790      2.00000
      7     -35.9703      2.00000
      8     -35.9688      2.00000
      9     -35.9650      2.00000
     10     -35.9563      2.00000
     11     -35.9435      2.00000
     12     -35.8963      2.00000
     13     -35.8668      2.00000
     14     -35.8235      2.00000
     15     -35.8020      2.00000
     16     -35.7681      2.00000
     17     -35.7619      2.00000
     18     -35.7513      2.00000
     19     -35.7391      2.00000
     20     -35.7378      2.00000
     21     -35.7374      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7314      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7260      2.00000
     28     -35.7240      2.00000
     29     -35.7188      2.00000
     30     -35.7168      2.00000
     31     -18.3194      2.00000
     32     -18.3035      2.00000
     33     -18.2923      2.00000
     34     -18.2891      2.00000
     35     -18.2812      2.00000
     36     -18.2780      2.00000
     37     -18.2585      2.00000
     38     -18.2480      2.00000
     39     -18.2334      2.00000
     40     -18.2259      2.00000
     41     -18.2174      2.00000
     42     -18.2058      2.00000
     43     -18.1638      2.00000
     44     -18.1621      2.00000
     45     -18.1273      2.00000
     46     -18.1225      2.00000
     47     -18.1156      2.00000
     48     -18.0241      2.00000
     49     -17.4196      2.00000
     50     -17.3958      2.00000
     51     -17.3685      2.00000
     52     -17.3657      2.00000
     53     -17.3488      2.00000
     54     -17.3427      2.00000
     55     -17.2813      2.00000
     56     -17.2533      2.00000
     57     -17.2429      2.00000
     58     -17.2273      2.00000
     59     -17.2238      2.00000
     60     -17.2225      2.00000
     61     -17.2101      2.00000
     62     -17.2024      2.00000
     63     -17.1938      2.00000
     64     -17.1805      2.00000
     65     -17.1722      2.00000
     66     -17.1619      2.00000
     67     -17.1551      2.00000
     68     -17.1489      2.00000
     69     -17.1409      2.00000
     70     -17.1312      2.00000
     71     -17.1231      2.00000
     72     -17.1205      2.00000
     73     -17.1114      2.00000
     74     -17.1078      2.00000
     75     -17.1015      2.00000
     76     -17.0894      2.00000
     77     -17.0779      2.00000
     78     -17.0580      2.00000
     79     -17.0567      2.00000
     80     -17.0526      2.00000
     81     -17.0456      2.00000
     82     -17.0425      2.00000
     83     -17.0375      2.00000
     84     -17.0352      2.00000
     85     -17.0184      2.00000
     86     -17.0161      2.00000
     87     -17.0032      2.00000
     88     -16.9942      2.00000
     89     -16.9892      2.00000
     90     -16.9750      2.00000
     91     -16.9641      2.00000
     92     -16.9511      2.00000
     93     -16.9394      2.00000
     94     -16.9362      2.00000
     95     -16.9235      2.00000
     96     -16.9210      2.00000
     97     -16.9147      2.00000
     98     -16.9093      2.00000
     99     -16.9011      2.00000
    100     -16.8967      2.00000
    101     -16.8895      2.00000
    102     -16.8870      2.00000
    103     -16.8860      2.00000
    104     -16.8855      2.00000
    105     -16.8700      2.00000
    106     -16.8667      2.00000
    107     -16.8626      2.00000
    108     -16.8604      2.00000
    109     -16.8581      2.00000
    110     -16.8510      2.00000
    111     -16.8448      2.00000
    112     -16.8415      2.00000
    113     -16.8346      2.00000
    114     -16.8278      2.00000
    115     -16.8249      2.00000
    116     -16.8052      2.00000
    117     -16.7972      2.00000
    118     -16.7948      2.00000
    119     -16.7890      2.00000
    120     -16.7839      2.00000
    121     -16.7821      2.00000
    122     -16.7636      2.00000
    123     -16.7402      2.00000
    124     -16.7310      2.00000
    125     -16.7162      2.00000
    126     -16.7107      2.00000
    127     -16.6884      2.00000
    128     -16.6781      2.00000
    129     -16.6609      2.00000
    130     -16.6584      2.00000
    131     -16.6442      2.00000
    132     -16.6358      2.00000
    133     -16.6261      2.00000
    134     -16.6247      2.00000
    135     -16.6202      2.00000
    136     -16.6187      2.00000
    137     -16.6019      2.00000
    138     -16.6002      2.00000
    139     -15.5172      2.00000
    140     -15.4817      2.00000
    141     -15.4310      2.00000
    142     -15.4252      2.00000
    143     -15.4200      2.00000
    144     -15.4175      2.00000
    145     -15.3850      2.00000
    146     -15.3827      2.00000
    147     -15.3718      2.00000
    148     -15.3535      2.00000
    149     -15.3497      2.00000
    150     -15.3440      2.00000
    151     -15.3422      2.00000
    152     -15.3258      2.00000
    153     -15.3155      2.00000
    154     -15.3102      2.00000
    155     -15.3061      2.00000
    156     -15.3019      2.00000
    157     -15.2616      2.00000
    158     -15.2571      2.00000
    159     -15.2525      2.00000
    160     -15.2510      2.00000
    161     -15.2185      2.00000
    162     -15.2162      2.00000
    163     -15.2087      2.00000
    164     -15.2058      2.00000
    165     -15.2003      2.00000
    166     -15.1948      2.00000
    167     -15.1800      2.00000
    168     -15.1762      2.00000
    169     -15.1664      2.00000
    170     -15.1620      2.00000
    171     -15.1335      2.00000
    172     -15.1249      2.00000
    173     -15.1153      2.00000
    174     -15.1101      2.00000
    175     -15.1048      2.00000
    176     -15.0901      2.00000
    177     -15.0835      2.00000
    178     -15.0787      2.00000
    179     -15.0740      2.00000
    180     -15.0676      2.00000
    181     -15.0652      2.00000
    182     -15.0626      2.00000
    183     -15.0574      2.00000
    184     -15.0491      2.00000
    185     -15.0456      2.00000
    186     -15.0395      2.00000
    187     -15.0365      2.00000
    188     -15.0021      2.00000
    189     -14.9969      2.00000
    190     -14.9727      2.00000
    191     -14.9525      2.00000
    192     -14.9472      2.00000
    193     -14.9040      2.00000
    194     -14.7886      2.00000
    195     -14.7765      2.00000
    196     -14.6651      2.00000
    197     -14.6349      2.00000
    198     -14.5926      2.00000
    199      -5.1921      2.00000
    200      -5.1261      2.00000
    201      -5.0830      2.00000
    202      -5.0759      2.00000
    203      -5.0095      2.00000
    204      -5.0045      2.00000
    205      -4.9957      2.00000
    206      -4.9344      2.00000
    207      -4.9278      2.00000
    208      -4.9225      2.00000
    209      -4.9178      2.00000
    210      -4.9026      2.00000
    211      -4.8447      2.00000
    212      -4.8445      2.00000
    213      -4.8228      2.00000
    214      -4.7905      2.00000
    215      -4.7869      2.00000
    216      -4.7379      2.00000
    217      -3.3127      2.00000
    218      -3.2677      2.00000
    219      -3.2515      2.00000
    220      -3.2212      2.00000
    221      -3.2100      2.00000
    222      -3.1927      2.00000
    223      -3.1887      2.00000
    224      -3.0143      2.00000
    225      -2.9973      2.00000
    226      -2.9810      2.00000
    227      -2.9700      2.00000
    228      -2.9616      2.00000
    229      -2.9522      2.00000
    230      -2.9355      2.00000
    231      -2.8929      2.00000
    232      -2.8849      2.00000
    233      -2.8752      2.00000
    234      -2.8652      2.00000
    235      -2.8629      2.00000
    236      -2.8508      2.00000
    237      -2.8437      2.00000
    238      -2.8210      2.00000
    239      -2.8104      2.00000
    240      -2.8003      2.00000
    241      -2.7912      2.00000
    242      -2.7875      2.00000
    243      -2.7386      2.00000
    244      -2.7212      2.00000
    245      -2.6671      2.00000
    246      -2.6479      2.00000
    247      -2.6409      2.00000
    248      -2.6184      2.00000
    249      -2.6145      2.00000
    250      -2.6124      2.00000
    251      -2.5888      2.00000
    252      -2.5778      2.00000
    253      -2.5595      2.00000
    254      -2.5361      2.00000
    255      -2.4875      2.00000
    256      -2.4707      2.00000
    257      -2.4558      2.00000
    258      -2.4495      2.00000
    259      -2.4440      2.00000
    260      -2.4333      2.00000
    261      -2.4285      2.00000
    262      -2.4172      2.00000
    263      -2.4152      2.00000
    264      -2.3793      2.00000
    265      -2.3707      2.00000
    266      -2.3525      2.00000
    267      -2.3392      2.00000
    268      -2.3351      2.00000
    269      -2.3285      2.00000
    270      -2.3196      2.00000
    271      -2.2824      2.00000
    272      -2.2585      2.00000
    273      -2.2180      2.00000
    274      -2.0384      2.00000
    275      -1.8979      2.00000
    276      -1.7177      2.00000
    277      -1.0568      2.00000
    278      -0.9888      2.00000
    279      -0.9829      2.00000
    280      -0.9822      2.00000
    281      -0.9773      2.00000
    282      -0.9676      2.00000
    283      -0.9484      2.00000
    284      -0.8413      2.00000
    285      -0.8402      2.00000
    286      -0.8252      2.00000
    287      -0.8001      2.00000
    288      -0.7949      2.00000
    289      -0.7887      2.00000
    290      -0.7758      2.00000
    291      -0.7542      2.00000
    292      -0.6704      2.00000
    293      -0.6671      2.00000
    294      -0.6179      2.00000
    295      -0.6129      2.00000
    296      -0.5864      2.00000
    297      -0.5739      2.00000
    298      -0.5716      2.00000
    299      -0.5554      2.00000
    300      -0.5527      2.00000
    301      -0.5521      2.00000
    302      -0.5494      2.00000
    303      -0.5332      2.00000
    304      -0.4943      2.00000
    305      -0.4905      2.00000
    306      -0.4817      2.00000
    307      -0.4739      2.00000
    308      -0.4699      2.00000
    309      -0.4572      2.00000
    310      -0.4501      2.00000
    311      -0.4450      2.00000
    312      -0.4388      2.00000
    313      -0.4053      2.00000
    314      -0.3941      2.00000
    315      -0.3911      2.00000
    316      -0.3541      2.00000
    317      -0.3472      2.00000
    318      -0.3274      2.00000
    319      -0.3235      2.00000
    320      -0.3145      2.00000
    321      -0.3077      2.00000
    322      -0.2969      2.00000
    323      -0.2753      2.00000
    324      -0.2538      2.00000
    325      -0.2481      2.00000
    326      -0.2458      2.00000
    327      -0.2157      2.00000
    328      -0.1948      2.00000
    329      -0.1906      2.00000
    330      -0.1480      2.00000
    331      -0.1060      2.00000
    332      -0.0896      2.00000
    333      -0.0536      2.00000
    334      -0.0512      2.00000
    335      -0.0395      2.00000
    336      -0.0338      2.00000
    337       0.0329      2.00000
    338       0.0487      2.00000
    339       0.0682      2.00000
    340       0.0935      2.00000
    341       0.1042      2.00000
    342       0.1072      2.00000
    343       0.1412      2.00000
    344       0.1450      2.00000
    345       0.1599      2.00000
    346       0.1723      2.00000
    347       0.1743      2.00000
    348       0.1875      2.00000
    349       0.2131      2.00000
    350       0.2172      2.00000
    351       0.2296      2.00000
    352       0.2345      2.00000
    353       0.2788      2.00000
    354       0.3065      2.00000
    355       0.3222      2.00000
    356       0.3302      2.00000
    357       0.3344      2.00000
    358       0.4246      2.00000
    359       0.4321      2.00000
    360       0.4467      2.00000
    361       0.4813      2.00000
    362       0.4875      2.00000
    363       0.5012      2.00000
    364       0.5087      2.00000
    365       0.5194      2.00000
    366       0.5706      2.00000
    367       0.8388      2.00000
    368       0.8849      2.00000
    369       0.9093      2.00000
    370       0.9297      2.00000
    371       0.9450      2.00000
    372       0.9691      2.00000
    373       1.0053      2.00000
    374       1.0339      2.00000
    375       1.0511      2.00000
    376       1.0863      2.00000
    377       1.0963      2.00000
    378       1.0975      2.00000
    379       1.1233      2.00000
    380       1.1404      2.00000
    381       1.1598      2.00000
    382       1.1717      2.00000
    383       1.1831      2.00000
    384       1.1998      2.00000
    385       1.2076      2.00000
    386       1.2120      2.00000
    387       1.2255      2.00000
    388       1.2327      2.00000
    389       1.2461      2.00000
    390       1.2612      2.00000
    391       1.2666      2.00000
    392       1.2775      2.00000
    393       1.2918      2.00000
    394       1.3064      2.00000
    395       1.3147      2.00000
    396       1.3211      2.00000
    397       1.3440      2.00000
    398       1.3475      2.00000
    399       1.3553      2.00000
    400       1.3688      2.00000
    401       1.3782      2.00000
    402       1.3840      2.00000
    403       1.4075      2.00000
    404       1.4165      2.00000
    405       1.4356      2.00000
    406       1.4430      2.00000
    407       1.4680      2.00000
    408       1.4756      2.00000
    409       1.4830      2.00000
    410       1.4924      2.00000
    411       1.5042      2.00000
    412       1.5187      2.00000
    413       1.5397      2.00000
    414       1.5455      2.00000
    415       1.5548      2.00000
    416       1.5640      2.00000
    417       1.5770      2.00000
    418       1.5812      2.00000
    419       1.5869      2.00000
    420       1.6003      2.00000
    421       1.6143      2.00000
    422       1.6336      2.00000
    423       1.6360      2.00000
    424       1.6722      2.00000
    425       1.6739      2.00000
    426       1.7350      2.00000
    427       1.7657      2.00000
    428       1.7758      2.00000
    429       1.7914      2.00000
    430       1.7967      2.00000
    431       1.8056      2.00000
    432       1.8216      2.00000
    433       7.6689      0.00000
    434       8.0955      0.00000
    435       8.1079      0.00000
    436       8.1516      0.00000
    437       8.2601      0.00000
    438       8.4186      0.00000
    439       8.4343      0.00000
    440       8.4522      0.00000
    441       8.4660      0.00000
    442       8.4907      0.00000
    443       8.5128      0.00000
    444       8.5600      0.00000
    445       8.5680      0.00000
    446       8.6111      0.00000
    447       8.6299      0.00000
    448       8.6552      0.00000
    449       8.6979      0.00000
    450       8.7497      0.00000
    451       8.7743      0.00000
    452       8.7854      0.00000
    453       8.8133      0.00000
    454       8.8467      0.00000
    455       8.8683      0.00000
    456       8.8728      0.00000
    457       8.8804      0.00000
    458       8.9005      0.00000
    459       8.9138      0.00000
    460       8.9439      0.00000
    461       8.9491      0.00000
    462       8.9802      0.00000
    463       8.9900      0.00000
    464       8.9933      0.00000
    465       9.0077      0.00000
    466       9.0532      0.00000
    467       9.0751      0.00000
    468       9.0923      0.00000
    469       9.1275      0.00000
    470       9.1361      0.00000
    471       9.1411      0.00000
    472       9.1558      0.00000
    473       9.1675      0.00000
    474       9.1970      0.00000
    475       9.2193      0.00000
    476       9.2256      0.00000
    477       9.2419      0.00000
    478       9.2546      0.00000
    479       9.2679      0.00000
    480       9.2764      0.00000
    481       9.3096      0.00000
    482       9.3182      0.00000
    483       9.3312      0.00000
    484       9.3453      0.00000
    485       9.3483      0.00000
    486       9.3568      0.00000
    487       9.3683      0.00000
    488       9.3771      0.00000
    489       9.3842      0.00000
    490       9.3946      0.00000
    491       9.4078      0.00000
    492       9.4146      0.00000
    493       9.4155      0.00000
    494       9.4316      0.00000
    495       9.4425      0.00000
    496       9.4466      0.00000
    497       9.4606      0.00000
    498       9.4667      0.00000
    499       9.4751      0.00000
    500       9.4837      0.00000
    501       9.4962      0.00000
    502       9.5145      0.00000
    503       9.5214      0.00000
    504       9.5349      0.00000
    505       9.5601      0.00000
    506       9.5894      0.00000
    507       9.5936      0.00000
    508       9.5987      0.00000
    509       9.6446      0.00000
    510       9.6463      0.00000
    511       9.6683      0.00000
    512       9.6805      0.00000
    513       9.7045      0.00000
    514       9.7209      0.00000
    515       9.7356      0.00000
    516       9.7490      0.00000
    517       9.7556      0.00000
    518       9.7989      0.00000
    519       9.8078      0.00000
    520       9.8308      0.00000
    521       9.8356      0.00000
    522       9.8681      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0879      2.00000
      2     -36.0648      2.00000
      3     -36.0278      2.00000
      4     -35.9899      2.00000
      5     -35.9897      2.00000
      6     -35.9790      2.00000
      7     -35.9703      2.00000
      8     -35.9688      2.00000
      9     -35.9650      2.00000
     10     -35.9563      2.00000
     11     -35.9435      2.00000
     12     -35.8963      2.00000
     13     -35.8668      2.00000
     14     -35.8235      2.00000
     15     -35.8020      2.00000
     16     -35.7681      2.00000
     17     -35.7619      2.00000
     18     -35.7513      2.00000
     19     -35.7391      2.00000
     20     -35.7379      2.00000
     21     -35.7374      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7314      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7260      2.00000
     28     -35.7239      2.00000
     29     -35.7188      2.00000
     30     -35.7168      2.00000
     31     -18.3233      2.00000
     32     -18.3083      2.00000
     33     -18.2983      2.00000
     34     -18.2911      2.00000
     35     -18.2827      2.00000
     36     -18.2763      2.00000
     37     -18.2605      2.00000
     38     -18.2448      2.00000
     39     -18.2270      2.00000
     40     -18.2166      2.00000
     41     -18.2047      2.00000
     42     -18.2037      2.00000
     43     -18.1640      2.00000
     44     -18.1541      2.00000
     45     -18.1339      2.00000
     46     -18.1306      2.00000
     47     -18.1151      2.00000
     48     -18.0331      2.00000
     49     -17.4150      2.00000
     50     -17.4013      2.00000
     51     -17.3702      2.00000
     52     -17.3648      2.00000
     53     -17.3497      2.00000
     54     -17.3468      2.00000
     55     -17.2770      2.00000
     56     -17.2525      2.00000
     57     -17.2451      2.00000
     58     -17.2287      2.00000
     59     -17.2243      2.00000
     60     -17.2180      2.00000
     61     -17.2116      2.00000
     62     -17.2003      2.00000
     63     -17.1946      2.00000
     64     -17.1800      2.00000
     65     -17.1743      2.00000
     66     -17.1632      2.00000
     67     -17.1535      2.00000
     68     -17.1469      2.00000
     69     -17.1391      2.00000
     70     -17.1315      2.00000
     71     -17.1255      2.00000
     72     -17.1195      2.00000
     73     -17.1140      2.00000
     74     -17.1120      2.00000
     75     -17.1046      2.00000
     76     -17.0814      2.00000
     77     -17.0765      2.00000
     78     -17.0607      2.00000
     79     -17.0574      2.00000
     80     -17.0502      2.00000
     81     -17.0451      2.00000
     82     -17.0421      2.00000
     83     -17.0403      2.00000
     84     -17.0357      2.00000
     85     -17.0161      2.00000
     86     -17.0097      2.00000
     87     -17.0039      2.00000
     88     -16.9946      2.00000
     89     -16.9878      2.00000
     90     -16.9758      2.00000
     91     -16.9629      2.00000
     92     -16.9559      2.00000
     93     -16.9483      2.00000
     94     -16.9350      2.00000
     95     -16.9240      2.00000
     96     -16.9198      2.00000
     97     -16.9186      2.00000
     98     -16.9040      2.00000
     99     -16.8992      2.00000
    100     -16.8969      2.00000
    101     -16.8921      2.00000
    102     -16.8880      2.00000
    103     -16.8860      2.00000
    104     -16.8770      2.00000
    105     -16.8705      2.00000
    106     -16.8676      2.00000
    107     -16.8618      2.00000
    108     -16.8587      2.00000
    109     -16.8551      2.00000
    110     -16.8525      2.00000
    111     -16.8483      2.00000
    112     -16.8407      2.00000
    113     -16.8368      2.00000
    114     -16.8310      2.00000
    115     -16.8176      2.00000
    116     -16.8051      2.00000
    117     -16.8017      2.00000
    118     -16.7988      2.00000
    119     -16.7933      2.00000
    120     -16.7868      2.00000
    121     -16.7806      2.00000
    122     -16.7642      2.00000
    123     -16.7310      2.00000
    124     -16.7245      2.00000
    125     -16.7179      2.00000
    126     -16.7121      2.00000
    127     -16.6880      2.00000
    128     -16.6785      2.00000
    129     -16.6632      2.00000
    130     -16.6568      2.00000
    131     -16.6435      2.00000
    132     -16.6368      2.00000
    133     -16.6257      2.00000
    134     -16.6253      2.00000
    135     -16.6215      2.00000
    136     -16.6178      2.00000
    137     -16.6030      2.00000
    138     -16.5990      2.00000
    139     -15.5218      2.00000
    140     -15.4879      2.00000
    141     -15.4304      2.00000
    142     -15.4264      2.00000
    143     -15.4216      2.00000
    144     -15.4192      2.00000
    145     -15.3910      2.00000
    146     -15.3820      2.00000
    147     -15.3650      2.00000
    148     -15.3494      2.00000
    149     -15.3457      2.00000
    150     -15.3358      2.00000
    151     -15.3341      2.00000
    152     -15.3290      2.00000
    153     -15.3179      2.00000
    154     -15.3101      2.00000
    155     -15.3064      2.00000
    156     -15.2977      2.00000
    157     -15.2702      2.00000
    158     -15.2604      2.00000
    159     -15.2503      2.00000
    160     -15.2422      2.00000
    161     -15.2215      2.00000
    162     -15.2140      2.00000
    163     -15.2095      2.00000
    164     -15.2071      2.00000
    165     -15.2012      2.00000
    166     -15.1952      2.00000
    167     -15.1706      2.00000
    168     -15.1674      2.00000
    169     -15.1647      2.00000
    170     -15.1560      2.00000
    171     -15.1388      2.00000
    172     -15.1320      2.00000
    173     -15.1180      2.00000
    174     -15.1110      2.00000
    175     -15.1042      2.00000
    176     -15.0917      2.00000
    177     -15.0816      2.00000
    178     -15.0797      2.00000
    179     -15.0767      2.00000
    180     -15.0673      2.00000
    181     -15.0663      2.00000
    182     -15.0599      2.00000
    183     -15.0535      2.00000
    184     -15.0503      2.00000
    185     -15.0485      2.00000
    186     -15.0417      2.00000
    187     -15.0322      2.00000
    188     -15.0016      2.00000
    189     -14.9966      2.00000
    190     -14.9730      2.00000
    191     -14.9595      2.00000
    192     -14.9511      2.00000
    193     -14.9048      2.00000
    194     -14.7891      2.00000
    195     -14.7795      2.00000
    196     -14.6653      2.00000
    197     -14.6348      2.00000
    198     -14.5929      2.00000
    199      -5.1991      2.00000
    200      -5.1220      2.00000
    201      -5.0860      2.00000
    202      -5.0809      2.00000
    203      -5.0029      2.00000
    204      -4.9978      2.00000
    205      -4.9938      2.00000
    206      -4.9377      2.00000
    207      -4.9243      2.00000
    208      -4.9225      2.00000
    209      -4.9149      2.00000
    210      -4.9040      2.00000
    211      -4.8513      2.00000
    212      -4.8439      2.00000
    213      -4.8230      2.00000
    214      -4.7886      2.00000
    215      -4.7869      2.00000
    216      -4.7373      2.00000
    217      -3.3014      2.00000
    218      -3.2740      2.00000
    219      -3.2435      2.00000
    220      -3.2113      2.00000
    221      -3.2095      2.00000
    222      -3.1926      2.00000
    223      -3.1871      2.00000
    224      -3.0233      2.00000
    225      -3.0045      2.00000
    226      -2.9861      2.00000
    227      -2.9701      2.00000
    228      -2.9656      2.00000
    229      -2.9517      2.00000
    230      -2.9391      2.00000
    231      -2.8886      2.00000
    232      -2.8797      2.00000
    233      -2.8749      2.00000
    234      -2.8659      2.00000
    235      -2.8621      2.00000
    236      -2.8550      2.00000
    237      -2.8407      2.00000
    238      -2.8259      2.00000
    239      -2.8066      2.00000
    240      -2.8034      2.00000
    241      -2.7970      2.00000
    242      -2.7876      2.00000
    243      -2.7256      2.00000
    244      -2.6911      2.00000
    245      -2.6621      2.00000
    246      -2.6414      2.00000
    247      -2.6351      2.00000
    248      -2.6235      2.00000
    249      -2.6141      2.00000
    250      -2.6091      2.00000
    251      -2.5916      2.00000
    252      -2.5856      2.00000
    253      -2.5459      2.00000
    254      -2.5336      2.00000
    255      -2.4942      2.00000
    256      -2.4829      2.00000
    257      -2.4611      2.00000
    258      -2.4539      2.00000
    259      -2.4437      2.00000
    260      -2.4350      2.00000
    261      -2.4299      2.00000
    262      -2.4233      2.00000
    263      -2.4059      2.00000
    264      -2.3796      2.00000
    265      -2.3696      2.00000
    266      -2.3501      2.00000
    267      -2.3444      2.00000
    268      -2.3425      2.00000
    269      -2.3246      2.00000
    270      -2.3234      2.00000
    271      -2.2897      2.00000
    272      -2.2810      2.00000
    273      -2.2200      2.00000
    274      -2.0329      2.00000
    275      -1.8965      2.00000
    276      -1.7267      2.00000
    277      -1.0628      2.00000
    278      -1.0044      2.00000
    279      -0.9948      2.00000
    280      -0.9878      2.00000
    281      -0.9731      2.00000
    282      -0.9723      2.00000
    283      -0.9521      2.00000
    284      -0.8490      2.00000
    285      -0.8352      2.00000
    286      -0.8130      2.00000
    287      -0.7994      2.00000
    288      -0.7914      2.00000
    289      -0.7825      2.00000
    290      -0.7779      2.00000
    291      -0.7590      2.00000
    292      -0.6785      2.00000
    293      -0.6713      2.00000
    294      -0.6179      2.00000
    295      -0.6118      2.00000
    296      -0.5979      2.00000
    297      -0.5800      2.00000
    298      -0.5670      2.00000
    299      -0.5634      2.00000
    300      -0.5561      2.00000
    301      -0.5481      2.00000
    302      -0.5405      2.00000
    303      -0.5307      2.00000
    304      -0.4939      2.00000
    305      -0.4923      2.00000
    306      -0.4790      2.00000
    307      -0.4709      2.00000
    308      -0.4648      2.00000
    309      -0.4559      2.00000
    310      -0.4507      2.00000
    311      -0.4358      2.00000
    312      -0.4238      2.00000
    313      -0.4084      2.00000
    314      -0.3981      2.00000
    315      -0.3924      2.00000
    316      -0.3514      2.00000
    317      -0.3461      2.00000
    318      -0.3314      2.00000
    319      -0.3210      2.00000
    320      -0.3129      2.00000
    321      -0.3093      2.00000
    322      -0.2939      2.00000
    323      -0.2721      2.00000
    324      -0.2515      2.00000
    325      -0.2502      2.00000
    326      -0.2451      2.00000
    327      -0.2163      2.00000
    328      -0.1913      2.00000
    329      -0.1898      2.00000
    330      -0.1511      2.00000
    331      -0.1036      2.00000
    332      -0.0890      2.00000
    333      -0.0497      2.00000
    334      -0.0482      2.00000
    335      -0.0421      2.00000
    336      -0.0299      2.00000
    337       0.0368      2.00000
    338       0.0417      2.00000
    339       0.0750      2.00000
    340       0.0910      2.00000
    341       0.1015      2.00000
    342       0.1126      2.00000
    343       0.1476      2.00000
    344       0.1548      2.00000
    345       0.1650      2.00000
    346       0.1730      2.00000
    347       0.1778      2.00000
    348       0.1840      2.00000
    349       0.2124      2.00000
    350       0.2165      2.00000
    351       0.2265      2.00000
    352       0.2349      2.00000
    353       0.2741      2.00000
    354       0.3122      2.00000
    355       0.3157      2.00000
    356       0.3355      2.00000
    357       0.3402      2.00000
    358       0.4193      2.00000
    359       0.4306      2.00000
    360       0.4636      2.00000
    361       0.4837      2.00000
    362       0.4949      2.00000
    363       0.5010      2.00000
    364       0.5097      2.00000
    365       0.5181      2.00000
    366       0.5641      2.00000
    367       0.8734      2.00000
    368       0.9036      2.00000
    369       0.9113      2.00000
    370       0.9203      2.00000
    371       0.9260      2.00000
    372       0.9578      2.00000
    373       0.9971      2.00000
    374       1.0348      2.00000
    375       1.0515      2.00000
    376       1.0885      2.00000
    377       1.1006      2.00000
    378       1.1087      2.00000
    379       1.1245      2.00000
    380       1.1411      2.00000
    381       1.1460      2.00000
    382       1.1636      2.00000
    383       1.1825      2.00000
    384       1.1955      2.00000
    385       1.2007      2.00000
    386       1.2136      2.00000
    387       1.2228      2.00000
    388       1.2330      2.00000
    389       1.2515      2.00000
    390       1.2558      2.00000
    391       1.2636      2.00000
    392       1.2735      2.00000
    393       1.2894      2.00000
    394       1.2926      2.00000
    395       1.3056      2.00000
    396       1.3197      2.00000
    397       1.3363      2.00000
    398       1.3415      2.00000
    399       1.3559      2.00000
    400       1.3627      2.00000
    401       1.3736      2.00000
    402       1.3877      2.00000
    403       1.4063      2.00000
    404       1.4102      2.00000
    405       1.4394      2.00000
    406       1.4456      2.00000
    407       1.4610      2.00000
    408       1.4689      2.00000
    409       1.4825      2.00000
    410       1.4989      2.00000
    411       1.5064      2.00000
    412       1.5172      2.00000
    413       1.5449      2.00000
    414       1.5489      2.00000
    415       1.5620      2.00000
    416       1.5770      2.00000
    417       1.5805      2.00000
    418       1.5850      2.00000
    419       1.5926      2.00000
    420       1.6045      2.00000
    421       1.6112      2.00000
    422       1.6289      2.00000
    423       1.6382      2.00000
    424       1.6679      2.00000
    425       1.6738      2.00000
    426       1.7404      2.00000
    427       1.7689      2.00000
    428       1.7756      2.00000
    429       1.7890      2.00000
    430       1.7988      2.00000
    431       1.8067      2.00000
    432       1.8198      2.00000
    433       7.6587      0.00000
    434       8.0765      0.00000
    435       8.1048      0.00000
    436       8.1603      0.00000
    437       8.2637      0.00000
    438       8.4061      0.00000
    439       8.4340      0.00000
    440       8.4530      0.00000
    441       8.4652      0.00000
    442       8.4835      0.00000
    443       8.5145      0.00000
    444       8.5626      0.00000
    445       8.5680      0.00000
    446       8.6170      0.00000
    447       8.6370      0.00000
    448       8.6523      0.00000
    449       8.6980      0.00000
    450       8.7448      0.00000
    451       8.7766      0.00000
    452       8.7834      0.00000
    453       8.8125      0.00000
    454       8.8335      0.00000
    455       8.8596      0.00000
    456       8.8671      0.00000
    457       8.8834      0.00000
    458       8.9128      0.00000
    459       8.9299      0.00000
    460       8.9377      0.00000
    461       8.9718      0.00000
    462       8.9832      0.00000
    463       8.9878      0.00000
    464       9.0117      0.00000
    465       9.0224      0.00000
    466       9.0554      0.00000
    467       9.0826      0.00000
    468       9.0939      0.00000
    469       9.1241      0.00000
    470       9.1326      0.00000
    471       9.1428      0.00000
    472       9.1621      0.00000
    473       9.1715      0.00000
    474       9.1789      0.00000
    475       9.2071      0.00000
    476       9.2347      0.00000
    477       9.2391      0.00000
    478       9.2513      0.00000
    479       9.2620      0.00000
    480       9.2745      0.00000
    481       9.3001      0.00000
    482       9.3070      0.00000
    483       9.3186      0.00000
    484       9.3347      0.00000
    485       9.3418      0.00000
    486       9.3581      0.00000
    487       9.3592      0.00000
    488       9.3819      0.00000
    489       9.3882      0.00000
    490       9.3965      0.00000
    491       9.4034      0.00000
    492       9.4102      0.00000
    493       9.4281      0.00000
    494       9.4293      0.00000
    495       9.4419      0.00000
    496       9.4512      0.00000
    497       9.4567      0.00000
    498       9.4675      0.00000
    499       9.4821      0.00000
    500       9.4869      0.00000
    501       9.5020      0.00000
    502       9.5161      0.00000
    503       9.5299      0.00000
    504       9.5402      0.00000
    505       9.5564      0.00000
    506       9.5698      0.00000
    507       9.5976      0.00000
    508       9.6167      0.00000
    509       9.6395      0.00000
    510       9.6609      0.00000
    511       9.6758      0.00000
    512       9.6781      0.00000
    513       9.7088      0.00000
    514       9.7238      0.00000
    515       9.7443      0.00000
    516       9.7528      0.00000
    517       9.7658      0.00000
    518       9.7983      0.00000
    519       9.8069      0.00000
    520       9.8267      0.00000
    521       9.8307      0.00000
    522       9.8772      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0879      2.00000
      2     -36.0648      2.00000
      3     -36.0278      2.00000
      4     -35.9899      2.00000
      5     -35.9897      2.00000
      6     -35.9790      2.00000
      7     -35.9703      2.00000
      8     -35.9688      2.00000
      9     -35.9650      2.00000
     10     -35.9563      2.00000
     11     -35.9435      2.00000
     12     -35.8963      2.00000
     13     -35.8668      2.00000
     14     -35.8235      2.00000
     15     -35.8020      2.00000
     16     -35.7681      2.00000
     17     -35.7619      2.00000
     18     -35.7513      2.00000
     19     -35.7391      2.00000
     20     -35.7379      2.00000
     21     -35.7374      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7314      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7260      2.00000
     28     -35.7240      2.00000
     29     -35.7188      2.00000
     30     -35.7168      2.00000
     31     -18.3303      2.00000
     32     -18.3059      2.00000
     33     -18.3005      2.00000
     34     -18.2893      2.00000
     35     -18.2833      2.00000
     36     -18.2763      2.00000
     37     -18.2398      2.00000
     38     -18.2351      2.00000
     39     -18.2266      2.00000
     40     -18.2226      2.00000
     41     -18.2190      2.00000
     42     -18.2057      2.00000
     43     -18.1699      2.00000
     44     -18.1647      2.00000
     45     -18.1257      2.00000
     46     -18.1243      2.00000
     47     -18.1217      2.00000
     48     -18.0290      2.00000
     49     -17.4184      2.00000
     50     -17.4011      2.00000
     51     -17.3684      2.00000
     52     -17.3661      2.00000
     53     -17.3507      2.00000
     54     -17.3465      2.00000
     55     -17.2576      2.00000
     56     -17.2499      2.00000
     57     -17.2440      2.00000
     58     -17.2249      2.00000
     59     -17.2236      2.00000
     60     -17.2185      2.00000
     61     -17.2105      2.00000
     62     -17.2000      2.00000
     63     -17.1949      2.00000
     64     -17.1791      2.00000
     65     -17.1749      2.00000
     66     -17.1611      2.00000
     67     -17.1550      2.00000
     68     -17.1483      2.00000
     69     -17.1433      2.00000
     70     -17.1375      2.00000
     71     -17.1283      2.00000
     72     -17.1164      2.00000
     73     -17.1157      2.00000
     74     -17.1101      2.00000
     75     -17.1064      2.00000
     76     -17.0862      2.00000
     77     -17.0768      2.00000
     78     -17.0672      2.00000
     79     -17.0572      2.00000
     80     -17.0527      2.00000
     81     -17.0509      2.00000
     82     -17.0473      2.00000
     83     -17.0351      2.00000
     84     -17.0315      2.00000
     85     -17.0185      2.00000
     86     -17.0094      2.00000
     87     -17.0075      2.00000
     88     -16.9932      2.00000
     89     -16.9878      2.00000
     90     -16.9730      2.00000
     91     -16.9578      2.00000
     92     -16.9522      2.00000
     93     -16.9397      2.00000
     94     -16.9388      2.00000
     95     -16.9315      2.00000
     96     -16.9178      2.00000
     97     -16.9109      2.00000
     98     -16.9075      2.00000
     99     -16.9017      2.00000
    100     -16.8966      2.00000
    101     -16.8908      2.00000
    102     -16.8885      2.00000
    103     -16.8856      2.00000
    104     -16.8786      2.00000
    105     -16.8742      2.00000
    106     -16.8718      2.00000
    107     -16.8676      2.00000
    108     -16.8588      2.00000
    109     -16.8555      2.00000
    110     -16.8524      2.00000
    111     -16.8495      2.00000
    112     -16.8425      2.00000
    113     -16.8364      2.00000
    114     -16.8297      2.00000
    115     -16.8210      2.00000
    116     -16.8052      2.00000
    117     -16.8025      2.00000
    118     -16.7929      2.00000
    119     -16.7877      2.00000
    120     -16.7832      2.00000
    121     -16.7788      2.00000
    122     -16.7568      2.00000
    123     -16.7294      2.00000
    124     -16.7276      2.00000
    125     -16.7125      2.00000
    126     -16.7103      2.00000
    127     -16.6930      2.00000
    128     -16.6726      2.00000
    129     -16.6705      2.00000
    130     -16.6611      2.00000
    131     -16.6453      2.00000
    132     -16.6371      2.00000
    133     -16.6271      2.00000
    134     -16.6229      2.00000
    135     -16.6196      2.00000
    136     -16.6195      2.00000
    137     -16.6033      2.00000
    138     -16.5998      2.00000
    139     -15.5217      2.00000
    140     -15.4861      2.00000
    141     -15.4389      2.00000
    142     -15.4269      2.00000
    143     -15.4181      2.00000
    144     -15.4135      2.00000
    145     -15.3915      2.00000
    146     -15.3848      2.00000
    147     -15.3718      2.00000
    148     -15.3555      2.00000
    149     -15.3534      2.00000
    150     -15.3433      2.00000
    151     -15.3373      2.00000
    152     -15.3189      2.00000
    153     -15.3086      2.00000
    154     -15.3083      2.00000
    155     -15.3017      2.00000
    156     -15.2986      2.00000
    157     -15.2629      2.00000
    158     -15.2598      2.00000
    159     -15.2556      2.00000
    160     -15.2454      2.00000
    161     -15.2134      2.00000
    162     -15.2116      2.00000
    163     -15.2099      2.00000
    164     -15.2068      2.00000
    165     -15.2010      2.00000
    166     -15.1961      2.00000
    167     -15.1766      2.00000
    168     -15.1756      2.00000
    169     -15.1687      2.00000
    170     -15.1579      2.00000
    171     -15.1282      2.00000
    172     -15.1272      2.00000
    173     -15.1166      2.00000
    174     -15.1105      2.00000
    175     -15.1039      2.00000
    176     -15.0962      2.00000
    177     -15.0919      2.00000
    178     -15.0840      2.00000
    179     -15.0724      2.00000
    180     -15.0708      2.00000
    181     -15.0653      2.00000
    182     -15.0605      2.00000
    183     -15.0529      2.00000
    184     -15.0471      2.00000
    185     -15.0425      2.00000
    186     -15.0394      2.00000
    187     -15.0371      2.00000
    188     -15.0033      2.00000
    189     -14.9989      2.00000
    190     -14.9743      2.00000
    191     -14.9526      2.00000
    192     -14.9463      2.00000
    193     -14.9052      2.00000
    194     -14.7886      2.00000
    195     -14.7757      2.00000
    196     -14.6649      2.00000
    197     -14.6349      2.00000
    198     -14.5923      2.00000
    199      -5.1945      2.00000
    200      -5.1261      2.00000
    201      -5.0848      2.00000
    202      -5.0794      2.00000
    203      -5.0097      2.00000
    204      -5.0020      2.00000
    205      -4.9953      2.00000
    206      -4.9303      2.00000
    207      -4.9260      2.00000
    208      -4.9207      2.00000
    209      -4.9109      2.00000
    210      -4.9056      2.00000
    211      -4.8565      2.00000
    212      -4.8466      2.00000
    213      -4.8223      2.00000
    214      -4.7880      2.00000
    215      -4.7852      2.00000
    216      -4.7367      2.00000
    217      -3.3410      2.00000
    218      -3.2897      2.00000
    219      -3.2470      2.00000
    220      -3.2203      2.00000
    221      -3.1984      2.00000
    222      -3.1948      2.00000
    223      -3.1705      2.00000
    224      -3.0051      2.00000
    225      -2.9836      2.00000
    226      -2.9742      2.00000
    227      -2.9686      2.00000
    228      -2.9578      2.00000
    229      -2.9550      2.00000
    230      -2.9335      2.00000
    231      -2.8989      2.00000
    232      -2.8918      2.00000
    233      -2.8764      2.00000
    234      -2.8695      2.00000
    235      -2.8627      2.00000
    236      -2.8553      2.00000
    237      -2.8468      2.00000
    238      -2.8260      2.00000
    239      -2.8174      2.00000
    240      -2.8010      2.00000
    241      -2.7945      2.00000
    242      -2.7835      2.00000
    243      -2.7339      2.00000
    244      -2.6865      2.00000
    245      -2.6590      2.00000
    246      -2.6464      2.00000
    247      -2.6405      2.00000
    248      -2.6182      2.00000
    249      -2.6114      2.00000
    250      -2.6059      2.00000
    251      -2.5886      2.00000
    252      -2.5749      2.00000
    253      -2.5615      2.00000
    254      -2.5398      2.00000
    255      -2.4959      2.00000
    256      -2.4811      2.00000
    257      -2.4705      2.00000
    258      -2.4524      2.00000
    259      -2.4457      2.00000
    260      -2.4302      2.00000
    261      -2.4238      2.00000
    262      -2.4179      2.00000
    263      -2.3956      2.00000
    264      -2.3848      2.00000
    265      -2.3688      2.00000
    266      -2.3509      2.00000
    267      -2.3449      2.00000
    268      -2.3312      2.00000
    269      -2.3260      2.00000
    270      -2.3225      2.00000
    271      -2.2830      2.00000
    272      -2.2730      2.00000
    273      -2.2137      2.00000
    274      -2.0360      2.00000
    275      -1.8994      2.00000
    276      -1.7195      2.00000
    277      -1.0615      2.00000
    278      -1.0033      2.00000
    279      -0.9924      2.00000
    280      -0.9828      2.00000
    281      -0.9774      2.00000
    282      -0.9707      2.00000
    283      -0.9533      2.00000
    284      -0.8432      2.00000
    285      -0.8345      2.00000
    286      -0.8229      2.00000
    287      -0.7973      2.00000
    288      -0.7916      2.00000
    289      -0.7775      2.00000
    290      -0.7731      2.00000
    291      -0.7479      2.00000
    292      -0.6905      2.00000
    293      -0.6678      2.00000
    294      -0.6219      2.00000
    295      -0.6135      2.00000
    296      -0.5960      2.00000
    297      -0.5740      2.00000
    298      -0.5701      2.00000
    299      -0.5612      2.00000
    300      -0.5542      2.00000
    301      -0.5502      2.00000
    302      -0.5333      2.00000
    303      -0.5308      2.00000
    304      -0.4943      2.00000
    305      -0.4866      2.00000
    306      -0.4771      2.00000
    307      -0.4734      2.00000
    308      -0.4729      2.00000
    309      -0.4533      2.00000
    310      -0.4447      2.00000
    311      -0.4387      2.00000
    312      -0.4287      2.00000
    313      -0.4075      2.00000
    314      -0.4004      2.00000
    315      -0.3943      2.00000
    316      -0.3509      2.00000
    317      -0.3426      2.00000
    318      -0.3306      2.00000
    319      -0.3219      2.00000
    320      -0.3162      2.00000
    321      -0.3048      2.00000
    322      -0.3000      2.00000
    323      -0.2841      2.00000
    324      -0.2514      2.00000
    325      -0.2472      2.00000
    326      -0.2435      2.00000
    327      -0.2126      2.00000
    328      -0.1982      2.00000
    329      -0.1944      2.00000
    330      -0.1545      2.00000
    331      -0.1022      2.00000
    332      -0.0913      2.00000
    333      -0.0505      2.00000
    334      -0.0462      2.00000
    335      -0.0410      2.00000
    336      -0.0325      2.00000
    337       0.0260      2.00000
    338       0.0521      2.00000
    339       0.0601      2.00000
    340       0.0986      2.00000
    341       0.1103      2.00000
    342       0.1149      2.00000
    343       0.1488      2.00000
    344       0.1534      2.00000
    345       0.1640      2.00000
    346       0.1673      2.00000
    347       0.1757      2.00000
    348       0.1897      2.00000
    349       0.2112      2.00000
    350       0.2148      2.00000
    351       0.2213      2.00000
    352       0.2310      2.00000
    353       0.2695      2.00000
    354       0.3096      2.00000
    355       0.3192      2.00000
    356       0.3356      2.00000
    357       0.3374      2.00000
    358       0.4221      2.00000
    359       0.4301      2.00000
    360       0.4562      2.00000
    361       0.4859      2.00000
    362       0.4876      2.00000
    363       0.5044      2.00000
    364       0.5090      2.00000
    365       0.5193      2.00000
    366       0.5647      2.00000
    367       0.8343      2.00000
    368       0.8826      2.00000
    369       0.9136      2.00000
    370       0.9356      2.00000
    371       0.9438      2.00000
    372       0.9646      2.00000
    373       0.9995      2.00000
    374       1.0428      2.00000
    375       1.0509      2.00000
    376       1.0897      2.00000
    377       1.0941      2.00000
    378       1.1008      2.00000
    379       1.1353      2.00000
    380       1.1406      2.00000
    381       1.1593      2.00000
    382       1.1788      2.00000
    383       1.1833      2.00000
    384       1.1923      2.00000
    385       1.1952      2.00000
    386       1.2078      2.00000
    387       1.2226      2.00000
    388       1.2356      2.00000
    389       1.2432      2.00000
    390       1.2579      2.00000
    391       1.2622      2.00000
    392       1.2712      2.00000
    393       1.2861      2.00000
    394       1.2931      2.00000
    395       1.3010      2.00000
    396       1.3218      2.00000
    397       1.3424      2.00000
    398       1.3478      2.00000
    399       1.3521      2.00000
    400       1.3631      2.00000
    401       1.3803      2.00000
    402       1.3894      2.00000
    403       1.4103      2.00000
    404       1.4154      2.00000
    405       1.4393      2.00000
    406       1.4490      2.00000
    407       1.4676      2.00000
    408       1.4781      2.00000
    409       1.4859      2.00000
    410       1.4913      2.00000
    411       1.5064      2.00000
    412       1.5264      2.00000
    413       1.5383      2.00000
    414       1.5458      2.00000
    415       1.5523      2.00000
    416       1.5656      2.00000
    417       1.5775      2.00000
    418       1.5897      2.00000
    419       1.5929      2.00000
    420       1.6080      2.00000
    421       1.6126      2.00000
    422       1.6277      2.00000
    423       1.6349      2.00000
    424       1.6627      2.00000
    425       1.6715      2.00000
    426       1.7391      2.00000
    427       1.7686      2.00000
    428       1.7750      2.00000
    429       1.7918      2.00000
    430       1.7987      2.00000
    431       1.8018      2.00000
    432       1.8220      2.00000
    433       7.6674      0.00000
    434       8.0882      0.00000
    435       8.1175      0.00000
    436       8.1595      0.00000
    437       8.2604      0.00000
    438       8.4121      0.00000
    439       8.4364      0.00000
    440       8.4627      0.00000
    441       8.4715      0.00000
    442       8.4829      0.00000
    443       8.5058      0.00000
    444       8.5546      0.00000
    445       8.5630      0.00000
    446       8.6081      0.00000
    447       8.6270      0.00000
    448       8.6614      0.00000
    449       8.6694      0.00000
    450       8.7511      0.00000
    451       8.7653      0.00000
    452       8.7970      0.00000
    453       8.8318      0.00000
    454       8.8566      0.00000
    455       8.8718      0.00000
    456       8.8784      0.00000
    457       8.8876      0.00000
    458       8.8996      0.00000
    459       8.9189      0.00000
    460       8.9340      0.00000
    461       8.9482      0.00000
    462       8.9765      0.00000
    463       8.9907      0.00000
    464       8.9943      0.00000
    465       9.0172      0.00000
    466       9.0636      0.00000
    467       9.0761      0.00000
    468       9.0919      0.00000
    469       9.1246      0.00000
    470       9.1318      0.00000
    471       9.1421      0.00000
    472       9.1578      0.00000
    473       9.1738      0.00000
    474       9.1853      0.00000
    475       9.2062      0.00000
    476       9.2173      0.00000
    477       9.2405      0.00000
    478       9.2475      0.00000
    479       9.2678      0.00000
    480       9.2822      0.00000
    481       9.2901      0.00000
    482       9.3123      0.00000
    483       9.3287      0.00000
    484       9.3441      0.00000
    485       9.3545      0.00000
    486       9.3593      0.00000
    487       9.3633      0.00000
    488       9.3799      0.00000
    489       9.3828      0.00000
    490       9.3954      0.00000
    491       9.4109      0.00000
    492       9.4163      0.00000
    493       9.4256      0.00000
    494       9.4360      0.00000
    495       9.4455      0.00000
    496       9.4580      0.00000
    497       9.4611      0.00000
    498       9.4693      0.00000
    499       9.4718      0.00000
    500       9.4841      0.00000
    501       9.4985      0.00000
    502       9.5068      0.00000
    503       9.5113      0.00000
    504       9.5438      0.00000
    505       9.5661      0.00000
    506       9.5754      0.00000
    507       9.5885      0.00000
    508       9.6023      0.00000
    509       9.6407      0.00000
    510       9.6497      0.00000
    511       9.6668      0.00000
    512       9.6923      0.00000
    513       9.7155      0.00000
    514       9.7163      0.00000
    515       9.7421      0.00000
    516       9.7474      0.00000
    517       9.7596      0.00000
    518       9.7848      0.00000
    519       9.8182      0.00000
    520       9.8336      0.00000
    521       9.8394      0.00000
    522       9.8550      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.048
-15.073  18.379  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.335
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.048  -0.062  -0.026   0.065  10.335   0.034  -0.087 -12.291
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.255   0.147  -0.042   0.112   0.064
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.036
 -0.097  -0.091   2.214  -0.047  -0.038   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.038   0.103   2.247  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.064   0.036  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16829.27804-16857.88286-15861.65547    21.39439   -29.62845    42.40309
  Hartree  5619.85950  5605.68709  6058.07824    10.79978   -17.83001     5.66654
  E(xc)   -4053.07994 -4053.23111 -4048.51430     0.06769    -0.02285     0.27025
  Local   -2050.31359 -2014.78275 -3380.78203   -31.19638    47.52011   -31.30458
  n-local -2179.96085 -2180.92630 -2195.74231    -0.13269    -0.28072    -0.69475
  augment  1163.81256  1164.40842  1164.29535    -0.00243     0.02969    -0.99066
  Kinetic 15122.77571 15133.72123 15059.41491    -0.37696     0.23773   -15.44821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.22354   -44.04516   -45.94450     0.55340     0.02551    -0.09833
  in kB     -46.17863   -43.07057   -44.92788     0.54115     0.02495    -0.09615
  external pressure =      -44.73 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
 -----------------------------------------------------------------------------------------------
   0.874E+02 0.361E+01 0.104E+03   -.103E+03 0.688E+01 -.132E+03   0.157E+02 -.105E+02 0.275E+02   -.212E-03 -.162E-03 0.416E-04
   0.811E+02 -.159E+01 0.950E+02   -.958E+02 0.128E+02 -.123E+03   0.148E+02 -.112E+02 0.281E+02   0.212E-03 0.236E-04 -.294E-03
   0.897E+02 0.486E+01 0.112E+03   -.106E+03 0.484E+01 -.139E+03   0.167E+02 -.971E+01 0.273E+02   0.175E-03 0.156E-04 -.401E-05
   -.861E+02 -.434E+01 -.113E+03   0.101E+03 -.635E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   0.356E-03 0.320E-03 -.939E-04
   -.822E+02 0.220E+01 -.940E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.510E-04 0.116E-03 0.619E-04
   -.839E+02 0.339E+00 -.995E+02   0.993E+02 -.113E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.260E-03 -.476E-05 -.184E-03
   -.466E+02 0.773E+02 0.106E+03   0.469E+02 -.972E+02 -.133E+03   -.357E+00 0.199E+02 0.270E+02   0.958E-03 -.435E-03 0.355E-03
   -.389E+02 0.740E+02 0.867E+02   0.365E+02 -.931E+02 -.114E+03   0.238E+01 0.191E+02 0.273E+02   0.185E-03 -.224E-03 -.104E-03
   -.487E+02 0.766E+02 0.111E+03   0.489E+02 -.962E+02 -.138E+03   -.151E+00 0.196E+02 0.271E+02   0.322E-03 -.822E-04 0.142E-03
   0.450E+02 -.784E+02 -.116E+03   -.462E+02 0.986E+02 0.143E+03   0.115E+01 -.202E+02 -.270E+02   0.312E-04 0.187E-04 -.475E-04
   0.390E+02 -.742E+02 -.934E+02   -.368E+02 0.931E+02 0.121E+03   -.223E+01 -.190E+02 -.277E+02   0.283E-04 0.203E-03 -.175E-03
   0.420E+02 -.754E+02 -.952E+02   -.404E+02 0.948E+02 0.122E+03   -.161E+01 -.194E+02 -.271E+02   -.230E-03 0.231E-03 -.170E-03
   -.397E+02 -.788E+02 0.106E+03   0.562E+02 0.888E+02 -.134E+03   -.166E+02 -.994E+01 0.272E+02   -.173E-03 0.126E-02 0.423E-03
   -.434E+02 -.691E+02 0.839E+02   0.608E+02 0.764E+02 -.111E+03   -.175E+02 -.732E+01 0.272E+02   0.137E-04 0.207E-03 -.761E-04
   -.406E+02 -.799E+02 0.111E+03   0.573E+02 0.897E+02 -.138E+03   -.167E+02 -.983E+01 0.272E+02   -.199E-03 0.309E-03 0.136E-03
   0.384E+02 0.796E+02 -.115E+03   -.547E+02 -.901E+02 0.143E+03   0.163E+02 0.105E+02 -.273E+02   -.103E-03 -.419E-03 -.313E-03
   0.428E+02 0.701E+02 -.940E+02   -.601E+02 -.776E+02 0.122E+03   0.173E+02 0.743E+01 -.278E+02   0.198E-04 -.261E-03 -.223E-03
   0.430E+02 0.732E+02 -.945E+02   -.604E+02 -.814E+02 0.122E+03   0.174E+02 0.821E+01 -.272E+02   0.754E-04 -.632E-03 -.193E-03
   -.851E+02 0.226E+01 0.949E+02   0.103E+03 -.118E+02 -.121E+03   -.181E+02 0.958E+01 0.261E+02   0.891E-04 -.259E-04 -.287E-04
   -.106E+03 -.790E+01 0.103E+03   0.125E+03 -.681E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.256E-03 0.531E-04 0.346E-03
   -.979E+02 -.556E+01 0.105E+03   0.117E+03 -.298E+01 -.132E+03   -.187E+02 0.854E+01 0.265E+02   -.740E-04 -.311E-03 0.555E-04
   0.869E+02 -.117E+00 -.104E+03   -.105E+03 0.976E+01 0.130E+03   0.180E+02 -.964E+01 -.264E+02   0.381E-03 0.271E-03 0.213E-03
   0.106E+03 0.855E+01 -.107E+03   -.125E+03 -.378E+00 0.133E+03   0.191E+02 -.817E+01 -.263E+02   -.348E-03 -.442E-03 0.115E-03
   0.910E+02 0.156E+01 -.958E+02   -.108E+03 0.862E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.125E-03 0.241E-04 0.110E-06
   0.429E+02 -.733E+02 0.955E+02   -.423E+02 0.923E+02 -.123E+03   -.570E+00 -.190E+02 0.278E+02   0.232E-04 -.208E-03 -.958E-04
   0.594E+02 -.866E+02 0.104E+03   -.612E+02 0.107E+03 -.130E+03   0.184E+01 -.203E+02 0.265E+02   0.459E-03 -.144E-03 0.376E-04
   0.536E+02 -.807E+02 0.105E+03   -.547E+02 0.101E+03 -.132E+03   0.112E+01 -.200E+02 0.267E+02   0.194E-03 -.247E-03 -.209E-03
   -.454E+02 0.738E+02 -.102E+03   0.454E+02 -.932E+02 0.130E+03   0.686E-01 0.194E+02 -.275E+02   -.635E-03 0.443E-03 0.221E-03
   -.596E+02 0.866E+02 -.106E+03   0.612E+02 -.107E+03 0.133E+03   -.162E+01 0.203E+02 -.266E+02   -.175E-03 0.231E-03 0.303E-03
   -.469E+02 0.767E+02 -.965E+02   0.465E+02 -.964E+02 0.124E+03   0.399E+00 0.197E+02 -.273E+02   -.286E-03 0.296E-03 0.200E-03
   0.428E+02 0.779E+02 0.948E+02   -.603E+02 -.875E+02 -.122E+03   0.174E+02 0.957E+01 0.274E+02   -.470E-04 0.941E-04 -.186E-03
   0.457E+02 0.962E+02 0.104E+03   -.625E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.101E-03 0.314E-03 0.138E-03
   0.440E+02 0.880E+02 0.105E+03   -.610E+02 -.992E+02 -.131E+03   0.170E+02 0.112E+02 0.266E+02   -.107E-03 0.264E-03 -.233E-03
   -.424E+02 -.786E+02 -.101E+03   0.598E+02 0.885E+02 0.128E+03   -.174E+02 -.988E+01 -.271E+02   -.367E-04 -.775E-03 0.416E-03
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   0.263E-03 -.479E-03 0.374E-03
   -.437E+02 -.797E+02 -.965E+02   0.611E+02 0.892E+02 0.124E+03   -.174E+02 -.952E+01 -.272E+02   -.283E-04 -.324E-03 0.152E-03
   -.615E+02 -.283E+02 0.396E+01   0.870E+02 0.481E+02 -.459E+01   -.254E+02 -.198E+02 0.637E+00   -.441E-03 0.353E-03 0.109E-03
   -.658E+02 -.244E+02 -.796E+00   0.919E+02 0.434E+02 -.552E+00   -.261E+02 -.189E+02 0.135E+01   0.154E-03 -.179E-04 -.827E-04
   -.634E+02 -.253E+02 0.101E+02   0.891E+02 0.447E+02 -.106E+02   -.257E+02 -.194E+02 0.477E+00   -.113E-03 0.152E-03 0.759E-04
   0.585E+02 0.312E+02 -.117E+02   -.837E+02 -.514E+02 0.122E+02   0.252E+02 0.202E+02 -.434E+00   -.376E-05 0.781E-04 -.215E-04
   0.641E+02 0.218E+02 0.153E+01   -.899E+02 -.407E+02 -.588E+00   0.258E+02 0.189E+02 -.939E+00   -.601E-05 0.304E-04 0.171E-03
   0.643E+02 0.260E+02 -.281E+00   -.903E+02 -.454E+02 0.111E+01   0.259E+02 0.194E+02 -.825E+00   0.281E-04 0.835E-05 -.789E-04
   0.562E+02 -.446E+02 -.139E+01   -.860E+02 0.570E+02 0.137E+01   0.298E+02 -.124E+02 0.264E-01   0.844E-05 0.303E-04 0.149E-03
   0.515E+02 -.430E+02 -.909E+01   -.807E+02 0.560E+02 0.843E+01   0.293E+02 -.130E+02 0.659E+00   0.206E-04 0.615E-04 0.298E-03
   0.542E+02 -.429E+02 0.800E+01   -.838E+02 0.555E+02 -.821E+01   0.297E+02 -.126E+02 0.212E+00   -.404E-04 -.789E-04 0.101E-03
   -.560E+02 0.461E+02 -.876E+01   0.860E+02 -.582E+02 0.878E+01   -.300E+02 0.121E+02 -.288E-01   -.614E-04 -.635E-04 -.250E-03
   -.513E+02 0.459E+02 0.454E+01   0.806E+02 -.588E+02 -.393E+01   -.293E+02 0.129E+02 -.614E+00   0.143E-04 -.379E-04 -.812E-04
   -.533E+02 0.413E+02 0.478E+01   0.830E+02 -.539E+02 -.443E+01   -.297E+02 0.126E+02 -.349E+00   -.250E-04 -.325E-03 -.364E-03
   0.531E+01 0.664E+02 0.358E+00   -.147E+01 -.985E+02 -.783E+00   -.384E+01 0.321E+02 0.427E+00   -.309E-03 -.733E-04 0.503E-04
   0.157E+02 0.677E+02 -.785E+01   -.122E+02 -.993E+02 0.741E+01   -.356E+01 0.316E+02 0.446E+00   -.196E-04 -.116E-05 0.176E-03
   0.844E+01 0.671E+02 0.820E+01   -.443E+01 -.990E+02 -.852E+01   -.400E+01 0.320E+02 0.311E+00   0.164E-03 0.130E-03 0.302E-04
   -.385E+01 -.657E+02 -.938E+01   0.169E+00 0.979E+02 0.989E+01   0.368E+01 -.321E+02 -.513E+00   -.326E-03 -.228E-03 -.218E-03
   -.123E+02 -.660E+02 0.402E+01   0.882E+01 0.978E+02 -.324E+01   0.350E+01 -.318E+02 -.783E+00   0.676E-04 0.756E-04 0.117E-03
   -.109E+02 -.680E+02 0.402E+01   0.689E+01 0.999E+02 -.363E+01   0.404E+01 -.319E+02 -.381E+00   0.397E-03 0.486E-04 0.140E-03
   -.871E+02 0.139E+02 -.865E+01   0.116E+03 0.730E+00 0.101E+02   -.285E+02 -.146E+02 -.145E+01   0.101E-03 0.317E-04 -.365E-03
   -.859E+02 0.113E+02 -.205E+02   0.114E+03 0.337E+01 0.232E+02   -.285E+02 -.147E+02 -.271E+01   -.585E-04 -.908E-04 0.508E-03
   -.848E+02 0.120E+02 0.419E+01   0.113E+03 0.294E+01 -.392E+01   -.283E+02 -.149E+02 -.274E+00   -.136E-03 0.144E-03 -.197E-03
   0.895E+02 -.153E+02 0.263E+01   -.118E+03 0.102E+01 -.470E+01   0.287E+02 0.143E+02 0.207E+01   -.759E-04 -.188E-03 0.196E-03
   0.885E+02 -.125E+02 0.148E+02   -.117E+03 -.215E+01 -.170E+02   0.287E+02 0.147E+02 0.225E+01   -.615E-04 0.461E-04 -.112E-04
   0.847E+02 -.110E+02 0.138E+02   -.113E+03 -.403E+01 -.157E+02   0.283E+02 0.150E+02 0.193E+01   -.820E-04 -.850E-04 0.579E-03
   0.343E+02 -.751E+02 0.482E+01   -.616E+02 0.917E+02 -.531E+01   0.273E+02 -.166E+02 0.482E+00   0.365E-04 -.675E-04 -.121E-02
   0.323E+02 -.838E+02 -.133E+02   -.594E+02 0.101E+03 0.150E+02   0.271E+02 -.177E+02 -.175E+01   -.403E-04 0.146E-03 -.193E-03
   0.327E+02 -.791E+02 0.763E+01   -.597E+02 0.961E+02 -.780E+01   0.271E+02 -.170E+02 0.163E+00   0.713E-04 0.294E-04 -.187E-03
   -.351E+02 0.717E+02 -.171E+02   0.624E+02 -.879E+02 0.183E+02   -.273E+02 0.162E+02 -.118E+01   -.135E-03 -.706E-04 -.136E-04
   -.340E+02 0.825E+02 0.121E+02   0.610E+02 -.100E+03 -.140E+02   -.270E+02 0.176E+02 0.195E+01   0.119E-03 0.725E-04 0.477E-03
   -.323E+02 0.810E+02 0.693E+01   0.595E+02 -.983E+02 -.792E+01   -.272E+02 0.173E+02 0.995E+00   -.339E-03 -.117E-03 0.268E-03
   0.477E+02 0.669E+02 -.160E+01   -.485E+02 -.988E+02 0.164E+01   0.767E+00 0.319E+02 -.565E-01   0.619E-04 0.570E-04 -.888E-03
   0.560E+02 0.737E+02 -.153E+02   -.578E+02 -.106E+03 0.173E+02   0.175E+01 0.324E+02 -.199E+01   -.149E-04 0.389E-04 -.201E-03
   0.523E+02 0.677E+02 0.603E+01   -.536E+02 -.997E+02 -.596E+01   0.122E+01 0.319E+02 -.728E-01   -.514E-04 -.555E-04 -.400E-03
   -.436E+02 -.666E+02 -.572E+01   0.440E+02 0.984E+02 0.590E+01   -.431E+00 -.317E+02 -.185E+00   -.521E-05 0.109E-04 0.146E-03
   -.542E+02 -.710E+02 0.127E+02   0.558E+02 0.103E+03 -.148E+02   -.166E+01 -.322E+02 0.211E+01   -.240E-04 -.536E-04 0.280E-03
   -.539E+02 -.703E+02 0.990E+01   0.552E+02 0.103E+03 -.113E+02   -.132E+01 -.322E+02 0.136E+01   -.943E-05 0.134E-03 0.202E-03
   0.141E+02 0.101E+01 0.433E+02   -.233E+02 -.160E+01 -.753E+02   0.920E+01 0.590E+00 0.320E+02   0.328E-03 -.132E-03 0.577E-03
   -.292E+01 -.473E+00 -.508E+02   0.429E+01 0.596E+00 0.827E+02   -.137E+01 -.124E+00 -.319E+02   -.782E-04 -.419E-05 -.312E-03
   -.354E+00 -.113E+00 0.320E+02   0.237E+00 0.165E+00 -.649E+02   0.120E+00 -.519E-01 0.329E+02   0.366E-04 -.690E-04 0.765E-03
   -.301E+02 -.357E+01 -.430E+02   0.480E+02 0.486E+01 0.710E+02   -.179E+02 -.129E+01 -.280E+02   0.605E-03 0.853E-04 0.826E-03
   0.733E-01 0.907E-01 0.465E+02   -.195E+00 -.866E-01 -.789E+02   0.123E+00 -.475E-02 0.324E+02   -.125E-04 -.343E-04 -.102E-02
   0.131E+01 0.237E+00 0.370E+02   -.234E+01 -.288E+00 -.693E+02   0.103E+01 0.490E-01 0.322E+02   -.253E-04 0.859E-04 -.118E-02
   0.101E+03 0.487E+02 0.542E+01   -.991E+02 -.491E+02 -.551E+01   -.202E+01 0.337E+00 0.941E-01   -.904E-04 -.213E-03 0.678E-04
   0.108E+03 0.496E+02 -.241E+02   -.106E+03 -.507E+02 0.240E+02   -.187E+01 0.108E+01 0.318E-01   0.266E-05 -.142E-03 -.424E-04
   0.106E+03 0.494E+02 0.161E+02   -.104E+03 -.500E+02 -.159E+02   -.200E+01 0.616E+00 -.174E+00   0.985E-04 -.487E-04 0.753E-04
   -.954E+02 -.527E+02 -.192E+02   0.934E+02 0.527E+02 0.194E+02   0.200E+01 0.305E-01 -.119E+00   0.300E-03 0.283E-03 -.205E-03
   -.109E+03 -.525E+02 0.210E+02   0.107E+03 0.535E+02 -.209E+02   0.186E+01 -.999E+00 -.152E+00   0.407E-04 -.239E-03 0.159E-03
   -.106E+03 -.481E+02 0.103E+02   0.104E+03 0.488E+02 -.103E+02   0.194E+01 -.785E+00 0.512E-02   -.220E-04 0.567E-05 -.259E-03
   -.868E+02 0.691E+02 0.529E+01   0.863E+02 -.670E+02 -.531E+01   0.431E+00 -.206E+01 0.191E-01   0.307E-03 0.177E-04 0.317E-03
   -.100E+03 0.689E+02 -.281E+02   0.100E+03 -.668E+02 0.281E+02   0.517E-02 -.208E+01 0.957E-01   -.446E-04 -.809E-07 0.192E-03
   -.936E+02 0.685E+02 0.154E+02   0.932E+02 -.664E+02 -.152E+02   0.410E+00 -.205E+01 -.161E+00   -.958E-04 0.342E-04 0.166E-03
   0.873E+02 -.694E+02 -.222E+02   -.867E+02 0.673E+02 0.219E+02   -.659E+00 0.211E+01 0.354E+00   -.185E-03 -.999E-04 -.176E-03
   0.976E+02 -.702E+02 0.221E+02   -.976E+02 0.681E+02 -.219E+02   -.236E-01 0.216E+01 -.166E+00   0.188E-03 -.886E-04 -.101E-03
   0.974E+02 -.673E+02 0.131E+02   -.971E+02 0.653E+02 -.130E+02   -.321E+00 0.200E+01 -.545E-01   0.117E-03 -.925E-04 -.378E-03
   -.984E+01 -.112E+03 0.563E+01   0.844E+01 0.110E+03 -.588E+01   0.140E+01 0.149E+01 0.252E+00   0.655E-04 0.178E-04 0.235E-03
   -.136E+02 -.119E+03 -.261E+02   0.118E+02 0.118E+03 0.260E+02   0.186E+01 0.107E+01 0.115E+00   0.190E-04 0.150E-03 0.213E-03
   -.105E+02 -.117E+03 0.151E+02   0.895E+01 0.116E+03 -.150E+02   0.153E+01 0.143E+01 -.127E+00   0.125E-03 -.735E-04 0.295E-03
   0.759E+01 0.109E+03 -.184E+02   -.629E+01 -.108E+03 0.187E+02   -.131E+01 -.166E+01 -.332E+00   0.173E-03 -.357E-03 -.315E-03
   0.102E+02 0.121E+03 0.220E+02   -.835E+01 -.120E+03 -.218E+02   -.183E+01 -.112E+01 -.179E+00   0.270E-04 0.110E-03 0.130E-03
   0.113E+02 0.116E+03 0.119E+02   -.967E+01 -.115E+03 -.118E+02   -.163E+01 -.127E+01 -.853E-01   -.330E-03 0.888E-04 -.268E-03
   0.127E+02 0.547E+01 -.674E+02   -.124E+02 -.529E+01 0.676E+02   -.330E+00 -.181E+00 -.189E+00   0.198E-04 0.109E-04 0.419E-05
   -.909E+00 0.294E-01 -.335E+02   0.899E+00 -.160E-01 0.339E+02   0.114E-01 -.108E-01 -.451E+00   -.653E-04 0.854E-04 0.172E-04
   -.191E+01 -.517E+00 -.470E+02   0.189E+01 0.590E+00 0.472E+02   0.227E-01 -.749E-01 -.254E+00   -.263E-03 0.170E-03 -.174E-03
   0.332E+01 0.243E+01 0.289E+02   -.327E+01 -.257E+01 -.294E+02   -.501E-01 0.143E+00 0.457E+00   -.120E-03 -.496E-04 -.117E-03
   0.590E+00 -.238E+00 0.645E+02   -.588E+00 0.226E+00 -.646E+02   -.394E-02 0.114E-01 0.129E+00   -.967E-04 0.984E-05 -.981E-04
   -.631E+01 -.405E+01 0.547E+02   0.613E+01 0.396E+01 -.550E+02   0.174E+00 0.963E-01 0.298E+00   0.252E-03 -.137E-03 -.335E-03
   0.403E+01 0.695E+01 -.572E+02   -.395E+01 -.695E+01 0.574E+02   -.793E-01 0.217E-02 -.191E+00   0.634E-04 0.105E-03 -.368E-03
   0.800E+00 0.451E+01 -.501E+02   -.817E+00 -.448E+01 0.502E+02   0.193E-01 -.315E-01 -.294E-01   -.985E-05 0.143E-03 0.466E-03
   -.401E+00 0.113E+01 -.430E+02   0.388E+00 -.109E+01 0.432E+02   0.123E-01 -.415E-01 -.168E+00   0.153E-03 -.105E-03 -.642E-04
   -.680E+01 -.576E+01 0.422E+02   0.663E+01 0.582E+01 -.424E+02   0.175E+00 -.608E-01 0.257E+00   -.273E-03 0.174E-03 -.671E-04
   0.193E+01 -.120E+01 0.469E+02   -.189E+01 0.114E+01 -.468E+02   -.411E-01 0.574E-01 -.415E-01   -.779E-04 0.363E-04 0.534E-03
   -.169E+01 -.288E+01 0.596E+02   0.167E+01 0.286E+01 -.597E+02   0.162E-01 0.120E-01 0.146E+00   -.199E-03 0.466E-04 0.130E-03
   0.831E+01 0.405E+02 -.196E+01   -.923E+01 -.398E+02 0.193E+01   0.927E+00 -.599E+00 0.302E-01   -.525E-04 -.113E-03 0.142E-04
   0.981E+01 0.383E+02 -.813E+01   -.110E+02 -.375E+02 0.802E+01   0.117E+01 -.794E+00 0.110E+00   -.926E-04 0.153E-05 0.114E-03
   0.966E+01 0.410E+02 0.670E+01   -.108E+02 -.403E+02 -.654E+01   0.109E+01 -.678E+00 -.171E+00   -.370E-04 -.995E-04 0.107E-03
   -.724E+01 -.388E+02 -.402E+01   0.806E+01 0.383E+02 0.422E+01   -.820E+00 0.499E+00 -.201E+00   0.411E-04 0.382E-04 -.238E-03
   -.873E+01 -.396E+02 0.639E+01   0.979E+01 0.389E+02 -.626E+01   -.105E+01 0.793E+00 -.135E+00   -.213E-03 -.110E-03 0.154E-03
   -.987E+01 -.395E+02 0.549E+01   0.109E+02 0.389E+02 -.542E+01   -.104E+01 0.663E+00 -.700E-01   -.121E-03 0.158E-03 -.201E-03
   -.385E+02 -.109E+02 0.259E+01   0.385E+02 0.962E+01 -.247E+01   0.369E-03 0.126E+01 -.120E+00   -.332E-04 -.553E-04 0.876E-04
   -.403E+02 -.143E+02 -.853E+01   0.401E+02 0.130E+02 0.842E+01   0.212E+00 0.128E+01 0.104E+00   0.165E-04 -.205E-04 0.262E-03
   -.405E+02 -.115E+02 0.741E+01   0.404E+02 0.102E+02 -.724E+01   0.565E-01 0.132E+01 -.171E+00   -.325E-04 0.428E-04 0.808E-04
   0.361E+02 0.108E+02 -.107E+02   -.362E+02 -.940E+01 0.106E+02   0.110E+00 -.140E+01 0.141E+00   -.366E-04 0.335E-03 -.378E-03
   0.390E+02 0.116E+02 0.569E+01   -.388E+02 -.103E+02 -.552E+01   -.158E+00 -.135E+01 -.163E+00   -.536E-04 0.457E-04 -.481E-04
   0.408E+02 0.129E+02 0.470E+01   -.407E+02 -.118E+02 -.459E+01   -.128E+00 -.117E+01 -.107E+00   0.157E-03 -.165E-04 -.194E-03
   0.310E+02 -.296E+02 0.104E+01   -.298E+02 0.302E+02 -.913E+00   -.116E+01 -.585E+00 -.129E+00   0.191E-03 0.161E-04 0.488E-04
   0.310E+02 -.280E+02 -.100E+02   -.298E+02 0.284E+02 0.997E+01   -.119E+01 -.401E+00 0.435E-01   0.124E-04 0.398E-04 0.457E-04
   0.310E+02 -.291E+02 0.681E+01   -.298E+02 0.298E+02 -.668E+01   -.118E+01 -.610E+00 -.132E+00   0.723E-04 0.177E-04 -.704E-04
   -.295E+02 0.303E+02 -.839E+01   0.283E+02 -.310E+02 0.823E+01   0.116E+01 0.709E+00 0.166E+00   -.119E-04 -.107E-03 0.136E-04
   -.303E+02 0.280E+02 0.602E+01   0.290E+02 -.286E+02 -.586E+01   0.127E+01 0.534E+00 -.164E+00   0.479E-04 0.749E-04 0.228E-03
   -.307E+02 0.290E+02 0.584E+01   0.296E+02 -.294E+02 -.572E+01   0.105E+01 0.455E+00 -.123E+00   0.196E-04 0.839E-04 -.106E-03
   0.277E+02 0.748E+00 0.600E+02   -.319E+02 -.107E+01 -.666E+02   0.425E+01 0.322E+00 0.653E+01   -.486E-04 0.198E-05 -.143E-03
   -.263E+00 0.345E-02 -.695E+02   0.291E+00 -.411E-02 0.774E+02   -.270E-01 0.470E-03 -.789E+01   -.143E-05 0.209E-05 0.810E-04
   -.154E+01 -.321E-01 -.710E+02   0.177E+01 0.405E-01 0.788E+02   -.236E+00 -.781E-02 -.785E+01   0.248E-04 -.524E-05 0.121E-03
   -.154E+02 -.801E+00 -.685E+02   0.176E+02 0.950E+00 0.759E+02   -.218E+01 -.147E+00 -.746E+01   -.374E-04 -.116E-04 -.701E-04
   0.195E+01 0.197E-01 0.677E+02   -.228E+01 -.398E-01 -.756E+02   0.324E+00 0.198E-01 0.784E+01   0.218E-04 -.832E-05 -.560E-04
   -.339E+00 0.714E-01 -.757E+02   0.365E+00 -.845E-01 0.836E+02   -.253E-01 0.133E-01 -.786E+01   0.900E-05 -.777E-05 -.381E-04
 -----------------------------------------------------------------------------------------------
   0.642E+01 0.287E+00 -.518E+02   -.107E-12 0.371E-12 0.398E-12   -.642E+01 -.289E+00 0.518E+02   0.126E-02 -.289E-03 -.877E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93481      0.73217      0.42407        -0.002055     -0.001256      0.000634
      2.97404      0.74976      7.31203         0.004513      0.000792     -0.001844
      2.87335      0.69838     14.27578        -0.000211     -0.001802      0.000303
      1.83693      7.53171      6.45075         0.003253      0.002440     -0.000982
      1.80396      7.51609     13.35861        -0.000137      0.000366      0.000107
      1.83842      7.53082     20.26796         0.003765      0.000427     -0.001142
      7.54214      2.10231      0.46854         0.012527     -0.006539      0.004791
      7.41553      2.18560      7.34728        -0.000807     -0.002054      0.000761
      7.52637      2.12197     14.28329         0.005256     -0.002120      0.001168
     -2.79588      6.19295      6.38383         0.000530      0.001004      0.000156
     -2.64206      6.08858     13.35557        -0.001907      0.004001     -0.000464
     -2.66376      6.11016     20.24504        -0.004896      0.004771     -0.001274
      3.94665      5.45513      0.47120        -0.002088      0.015578      0.004686
      3.94422      5.30705      7.35769         0.000215      0.002883      0.001903
      3.94642      5.45192     14.28497        -0.000529      0.005147      0.002745
      0.84454      2.78996      6.38831         0.000701     -0.002037     -0.002052
      0.83493      2.94107     13.35415         0.001520     -0.005600     -0.001415
      0.83854      2.91701     20.24200        -0.000686     -0.006576     -0.001853
      2.00400      7.60456      3.95144         0.001658      0.001521      0.000114
      1.99490      7.62775     10.86691         0.002055      0.001164     -0.000060
      1.99951      7.62725     17.77070        -0.005415     -0.004390     -0.001755
      2.81872      0.68197      2.92482         0.009311      0.007780      0.002777
      2.75095      0.62926      9.80605        -0.006705     -0.004229     -0.003236
      2.86753      0.70334     16.77895         0.002056      0.000663     -0.000234
     -2.71684      6.11808      3.88214         0.001191     -0.001265     -0.000079
     -2.81573      6.17855     10.86172         0.005227     -0.003505     -0.001442
     -2.77473      6.14874     17.74703         0.003774     -0.001799     -0.001662
      7.51912      2.15023      2.97482        -0.008933      0.008049      0.004212
      7.58333      2.10747      9.83880        -0.003415      0.003629      0.001001
      7.50147      2.13996     16.78683        -0.004472      0.002139      0.000995
      0.82670      2.85857      3.88634        -0.001179      0.003785     -0.002706
      0.82635      2.73793     10.86063        -0.001709      0.004517     -0.002184
      0.83457      2.78499     17.74387        -0.000329      0.005065     -0.003382
      3.96023      5.42699      2.97663        -0.000831     -0.011015      0.003895
      3.95116      5.51214      9.84817         0.002301     -0.006855      0.002356
      3.96324      5.42923     16.78811        -0.000503     -0.004499      0.002512
     -0.84995      4.03361      1.69050        -0.002290      0.003074      0.000366
     -0.83129      4.02576      8.58280         0.001308     -0.001284     -0.000690
     -0.84668      4.02819     15.52487        -0.000696      0.001362      0.001138
      5.63653      4.23991      5.16736        -0.000151      0.000506      0.001598
      5.61797      4.24713     12.10579         0.000169      0.001089      0.001229
      5.63067      4.23731     19.01092        -0.000651      0.002026      0.000089
      1.71380      5.51579      1.72783        -0.001266     -0.000432      0.005517
      1.71188      5.52287      8.61663         0.000763      0.000467      0.002161
      1.71547      5.52814     15.54196        -0.001195     -0.001240      0.002762
      3.07794      2.77137      5.13625        -0.000581      0.000219     -0.003114
      3.06660      2.73559     12.08880         0.000672      0.000178     -0.002818
      3.07520      2.76245     18.98459        -0.002020     -0.002527     -0.003147
     -0.86472      6.98887      1.68791        -0.002998     -0.000183      0.002268
     -0.87324      6.98557      8.58491         0.001782      0.000027     -0.000244
     -0.85931      6.99112     15.52909         0.001859     -0.001025      0.000303
      5.66919      1.28958      5.17909        -0.003764     -0.001149     -0.000703
      5.64557      1.28684     12.10047         0.001625      0.000771     -0.001035
      5.63883      1.27960     19.00770         0.003016      0.000885      0.000036
      5.03378      1.01830      1.76758         0.003184     -0.000931     -0.006971
      5.01468      1.02205      8.73446        -0.001852      0.001487      0.003386
      5.02489      1.03161     15.54038         0.000491      0.000081     -0.002398
     -0.23978      7.26582      5.07189         0.002743     -0.004204      0.001944
     -0.25623      7.25645     11.96391         0.001173      0.001021     -0.002233
     -0.23297      7.23709     18.89685        -0.001721      0.002861      0.003999
      6.14912      3.81073      1.68476        -0.000442     -0.001696     -0.012603
      6.15861      3.86374      8.70898         0.000111      0.001857     -0.005607
      6.14890      3.82973     15.52162        -0.000166      0.000173     -0.006647
     -1.36406      4.47917      5.20795        -0.000281     -0.000939      0.004117
     -1.37688      4.42457     11.98041         0.000850     -0.000145      0.007328
     -1.36349      4.42377     18.93088        -0.000212      0.000970      0.008111
      3.17475      3.40693      1.71252         0.001613      0.002162     -0.015550
      3.13527      3.38967      8.73545        -0.001650     -0.001280     -0.002286
      3.16337      3.40968     15.53424        -0.000260      0.000152     -0.005221
      1.60250      4.86461      5.17031        -0.000591      0.000187      0.002811
      1.63415      4.86477     11.97013         0.000230     -0.000334      0.003127
      1.63072      4.87909     18.90949        -0.001498     -0.000946      0.007663
      0.04383      0.00035      1.79619        -0.010888      0.001247      0.011097
      4.75260      8.27051      8.21771         0.001336     -0.001125     -0.000048
      0.00342     -0.00004     15.71385         0.001999      0.000334      0.005211
      4.70701      8.26916      5.02882         0.007446      0.000147      0.003077
      0.00044     -0.00036     12.47636         0.000841     -0.000665     -0.008338
     -4.75569      8.27343     19.28302         0.000740     -0.002356     -0.010380
      1.20979      2.11977      1.66307         0.001201     -0.002144     -0.000504
      1.16644      2.03553      8.61769        -0.000244     -0.000546     -0.003325
      1.20512      2.08174     15.51379        -0.001499     -0.000673     -0.002679
      3.58499      6.10680      5.21695        -0.003188      0.000585      0.000031
      3.59352      6.23183     12.07654        -0.000814     -0.000961     -0.000207
      3.59761      6.20876     18.98622         0.002802     -0.003183      0.001454
      2.40267      8.26308      1.70052         0.002878     -0.000628      0.000815
      7.17924      0.01063      8.63324         0.000482      0.000020      0.001430
      2.37661      8.26806     15.52002        -0.000082     -0.000004      0.004324
      2.35858      0.01019      5.13741         0.003821     -0.002413      0.005058
     -2.41912      8.27181     12.06305         0.001696     -0.000734      0.001073
     -2.37252      8.26706     18.97257         0.001748     -0.001765     -0.003796
      5.99407      6.16014      1.66989         0.001075     -0.003770      0.000469
      5.94508      6.24377      8.62668        -0.000257      0.000332     -0.001194
     -3.56797      6.19062     15.51664        -0.001919     -0.000297     -0.001685
     -1.21388      2.14187      5.20175        -0.003940     -0.001362     -0.000172
     -1.17577      2.04316     12.07251        -0.001808     -0.000690     -0.001628
     -1.18278      2.05698     18.97891         0.002601      0.001590      0.000858
      0.03483      5.57194      6.88566         0.000051      0.000041      0.001129
      0.00658      5.51764     13.77765         0.001463      0.002723      0.001041
      0.01794      5.52510     20.69287        -0.000684     -0.002361      0.003424
      4.77120      2.74419      6.91779        -0.001950     -0.003121     -0.002593
      4.77024      2.75186     13.80719        -0.001797     -0.000846     -0.002874
      4.76259      2.72594     20.71092        -0.006299     -0.002250     -0.003995
      4.80408      2.76193      3.45460         0.001435      0.004030     -0.004553
      4.79028      2.77032     10.40063         0.002914      0.004628     -0.000926
      4.79003      2.76293     17.27549        -0.000706      0.002143     -0.001751
     -0.02423      5.50002      3.40911         0.000900     -0.001255      0.002923
     -0.00949      5.50933     10.29718        -0.002047     -0.001698      0.001827
     -0.00748      5.50146     17.21591        -0.001321     -0.001328      0.003528
      3.67499      0.24751      1.70355         0.002126      0.001675      0.000518
      3.66364      0.24639      8.61021        -0.000456      0.000059      0.000224
      3.67170      0.24874     15.53192         0.000605      0.000480     -0.000706
      1.12185      8.02953      5.16124        -0.001278      0.000661      0.000992
      1.09889      8.02600     12.07154         0.001337      0.000920     -0.000858
      1.11465      8.02290     18.98373         0.000532      0.000688      0.000521
      7.51062      3.04300      1.70428         0.000195     -0.000440     -0.000665
      7.50047      3.06997      8.62218        -0.000274      0.001093     -0.001915
      7.50373      3.04983     15.52954        -0.001082     -0.000534     -0.001997
     -2.73037      5.23838      5.16098        -0.000418      0.000028      0.002376
     -2.72203      5.21358     12.07542         0.000843      0.000271      0.001152
     -2.71364      5.20719     18.98188        -0.000888      0.001423      0.001207
      3.16509      4.97010      1.72390        -0.000053      0.001404      0.000185
      3.15059      4.94782      8.64424        -0.000011     -0.001213      0.000154
      3.16278      4.97303     15.53895         0.000177     -0.000560     -0.000210
      1.62148      3.30076      5.14390         0.000440     -0.001069      0.000234
      1.62395      3.30541     12.06672         0.000038     -0.000473     -0.001521
      1.62985      3.31839     18.96707        -0.000349     -0.001449     -0.000689
      4.17719      8.22947      4.20691         0.005191      0.000607      0.009988
     -4.77221      8.27197     13.45498         0.000919     -0.000168     -0.006925
      0.05040      0.00199     20.26283        -0.002309      0.000638     -0.008883
      0.31666      0.01851      2.73629        -0.010135      0.001095      0.008078
      4.71182      8.26798      7.23786        -0.004103     -0.000371     -0.000648
     -4.76935      8.27071     16.69193         0.000616      0.000171      0.005227
 -----------------------------------------------------------------------------------
    total drift:                                0.002658     -0.002466     -0.007888


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63678813 eV

  energy  without entropy=     -934.63678813  energy(sigma->0) =     -934.63678813
 
 d Force = 0.5809193E-03[ 0.534E-03, 0.628E-03]  d Energy = 0.5969494E-03-0.160E-04
 d Force = 0.2317113E-01[ 0.251E-01, 0.213E-01]  d Ewald  = 0.2317312E-01-0.199E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.22354      0.55340     -0.09833
      0.55340    -44.04516      0.02551
     -0.09833      0.02551    -45.94450
  FORCES: max atom, RMS     0.016401    0.005683
  FORCE total and by dimension    0.065290    0.015578
  Stress total and by dimension   79.256346   47.223539
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.823E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  16.4701
 eigenvalue spectrum of G is 16.4701


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


    WAVPRE:  cpu time    0.02: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61310.76 KBytes
  max/ min on nodes  :       5743.54       4783.76

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   10.81: real time   10.86


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.81
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.89: real time    1.89

 eigenvalue-minimisations  :  4302
 total energy-change (2. order) :-0.8768118E-04  (-0.1022215E-01)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8603604 magnetization 

 Broyden mixing:
  rms(total) = 0.53404E-02    rms(broyden)= 0.52849E-02
  rms(prec ) = 0.54395E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.31858558
  -Hartree energ DENC   =    -17283.64497888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55329168
  PAW double counting   =    101738.26324670  -101734.53339068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60386122
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63687559 eV

  energy without entropy =     -934.63687559  energy(sigma->0) =     -934.63687559


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2193673E-03  (-0.2407519E-03)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8603826 magnetization 

 Broyden mixing:
  rms(total) = 0.25431E-02    rms(broyden)= 0.25306E-02
  rms(prec ) = 0.26701E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9075
  0.9075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.31858558
  -Hartree energ DENC   =    -17283.63773755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55267803
  PAW double counting   =    101738.42882564  -101734.69920678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61047111
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63709496 eV

  energy without entropy =     -934.63709496  energy(sigma->0) =     -934.63709496


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.42

 eigenvalue-minimisations  :  4934
 total energy-change (2. order) : 0.1608265E-04  (-0.7546417E-05)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8603319 magnetization 

 Broyden mixing:
  rms(total) = 0.16606E-02    rms(broyden)= 0.16593E-02
  rms(prec ) = 0.17526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6761
  1.0354  2.3168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.31858558
  -Hartree energ DENC   =    -17283.64530418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55309312
  PAW double counting   =    101738.45790391  -101734.72821828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60337026
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63707888 eV

  energy without entropy =     -934.63707888  energy(sigma->0) =     -934.63707888


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4067
 total energy-change (2. order) : 0.4135523E-05  (-0.4319286E-05)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8602671 magnetization 

 Broyden mixing:
  rms(total) = 0.46572E-03    rms(broyden)= 0.46491E-03
  rms(prec ) = 0.49073E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3819
  2.2583  0.9436  0.9436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.31858558
  -Hartree energ DENC   =    -17283.65129180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55331908
  PAW double counting   =    101738.46835297  -101734.73819679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59807500
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63707474 eV

  energy without entropy =     -934.63707474  energy(sigma->0) =     -934.63707474


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




----------------------------------------- Iteration   11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.52: real time    0.52
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.02

 eigenvalue-minimisations  :  2653
 total energy-change (2. order) : 0.8183997E-06  (-0.1472888E-06)
 number of electron     864.0000083 magnetization 
 augmentation part      122.8602671 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.31858558
  -Hartree energ DENC   =    -17283.64875377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55314582
  PAW double counting   =    101738.46377158  -101734.73352905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60052531
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63707392 eV

  energy without entropy =     -934.63707392  energy(sigma->0) =     -934.63707392


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




 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 -71.4987       2 -71.4750       3 -71.4847       4 -71.4984       5 -71.4760
       6 -71.4847       7 -71.5214       8 -71.5028       9 -71.4837      10 -71.5388
      11 -71.4678      12 -71.4920      13 -71.5046      14 -71.5293      15 -71.4801
      16 -71.5225      17 -71.4650      18 -71.4984      19 -71.5244      20 -71.4934
      21 -71.4870      22 -71.4931      23 -71.4893      24 -71.4542      25 -71.5118
      26 -71.4878      27 -71.4976      28 -71.4979      29 -71.5018      30 -71.4523
      31 -71.4961      32 -71.4820      33 -71.5026      34 -71.4827      35 -71.5113
      36 -71.4501      37 -71.7362      38 -71.7321      39 -71.7033      40 -71.7575
      41 -71.7283      42 -71.7052      43 -71.7224      44 -71.7513      45 -71.6984
      46 -71.7374      47 -71.7260      48 -71.7111      49 -71.7021      50 -71.7489
      51 -71.6964      52 -71.6961      53 -71.7279      54 -71.7132      55 -71.6970
      56 -71.7098      57 -71.6922      58 -71.6900      59 -71.6951      60 -71.6939
      61 -71.7332      62 -71.7016      63 -71.6924      64 -71.7775      65 -71.6942
      66 -71.6889      67 -71.7166      68 -71.7037      69 -71.6896      70 -71.7531
      71 -71.6891      72 -71.6892      73 -71.2643      74 -71.0289      75 -71.2181
      76 -71.3378      77 -71.0668      78 -71.1096      79 -44.6345      80 -44.6161
      81 -44.6019      82 -44.6961      83 -44.5952      84 -44.6080      85 -44.6808
      86 -44.6022      87 -44.6104      88 -44.7513      89 -44.6137      90 -44.5996
      91 -44.6087      92 -44.6303      93 -44.6021      94 -44.6382      95 -44.5946
      96 -44.6154      97 -44.8553      98 -44.9592      99 -44.9169     100 -44.9827
     101 -44.8281     102 -44.8442     103 -44.8484     104 -44.8436     105 -44.8724
     106 -44.8692     107 -44.8501     108 -44.7721     109 -86.5480     110 -86.5548
     111 -86.5284     112 -86.5556     113 -86.5447     114 -86.5418     115 -86.5670
     116 -86.5538     117 -86.5285     118 -86.5901     119 -86.5402     120 -86.5403
     121 -86.5533     122 -86.5675     123 -86.5269     124 -86.5715     125 -86.5382
     126 -86.5446     127 -36.2326     128 -35.7116     129 -35.7343     130 -36.0883
     131 -35.5916     132 -35.9706
 
 
 
 E-fermi :   2.0545     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0878      2.00000
      2     -36.0647      2.00000
      3     -36.0278      2.00000
      4     -35.9901      2.00000
      5     -35.9895      2.00000
      6     -35.9789      2.00000
      7     -35.9706      2.00000
      8     -35.9690      2.00000
      9     -35.9650      2.00000
     10     -35.9562      2.00000
     11     -35.9435      2.00000
     12     -35.8965      2.00000
     13     -35.8669      2.00000
     14     -35.8237      2.00000
     15     -35.8017      2.00000
     16     -35.7684      2.00000
     17     -35.7616      2.00000
     18     -35.7513      2.00000
     19     -35.7388      2.00000
     20     -35.7378      2.00000
     21     -35.7374      2.00000
     22     -35.7353      2.00000
     23     -35.7347      2.00000
     24     -35.7312      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7259      2.00000
     28     -35.7240      2.00000
     29     -35.7187      2.00000
     30     -35.7167      2.00000
     31     -18.3230      2.00000
     32     -18.2988      2.00000
     33     -18.2940      2.00000
     34     -18.2883      2.00000
     35     -18.2721      2.00000
     36     -18.2566      2.00000
     37     -18.2534      2.00000
     38     -18.2495      2.00000
     39     -18.2422      2.00000
     40     -18.2242      2.00000
     41     -18.2166      2.00000
     42     -18.1704      2.00000
     43     -18.1648      2.00000
     44     -18.1592      2.00000
     45     -18.1550      2.00000
     46     -18.1440      2.00000
     47     -18.0726      2.00000
     48     -18.0618      2.00000
     49     -17.5651      2.00000
     50     -17.4485      2.00000
     51     -17.4454      2.00000
     52     -17.3117      2.00000
     53     -17.2905      2.00000
     54     -17.2724      2.00000
     55     -17.2553      2.00000
     56     -17.2515      2.00000
     57     -17.2360      2.00000
     58     -17.2317      2.00000
     59     -17.2248      2.00000
     60     -17.2239      2.00000
     61     -17.2130      2.00000
     62     -17.1865      2.00000
     63     -17.1835      2.00000
     64     -17.1818      2.00000
     65     -17.1781      2.00000
     66     -17.1737      2.00000
     67     -17.1604      2.00000
     68     -17.1432      2.00000
     69     -17.1276      2.00000
     70     -17.1136      2.00000
     71     -17.1091      2.00000
     72     -17.1031      2.00000
     73     -17.0953      2.00000
     74     -17.0860      2.00000
     75     -17.0833      2.00000
     76     -17.0794      2.00000
     77     -17.0749      2.00000
     78     -17.0727      2.00000
     79     -17.0714      2.00000
     80     -17.0578      2.00000
     81     -17.0566      2.00000
     82     -17.0465      2.00000
     83     -17.0401      2.00000
     84     -17.0370      2.00000
     85     -17.0348      2.00000
     86     -17.0289      2.00000
     87     -17.0264      2.00000
     88     -17.0036      2.00000
     89     -16.9895      2.00000
     90     -16.9656      2.00000
     91     -16.9622      2.00000
     92     -16.9551      2.00000
     93     -16.9483      2.00000
     94     -16.9414      2.00000
     95     -16.9354      2.00000
     96     -16.9133      2.00000
     97     -16.9041      2.00000
     98     -16.8992      2.00000
     99     -16.8954      2.00000
    100     -16.8931      2.00000
    101     -16.8898      2.00000
    102     -16.8850      2.00000
    103     -16.8803      2.00000
    104     -16.8758      2.00000
    105     -16.8737      2.00000
    106     -16.8725      2.00000
    107     -16.8686      2.00000
    108     -16.8606      2.00000
    109     -16.8555      2.00000
    110     -16.8542      2.00000
    111     -16.8470      2.00000
    112     -16.8422      2.00000
    113     -16.8376      2.00000
    114     -16.8362      2.00000
    115     -16.8306      2.00000
    116     -16.8097      2.00000
    117     -16.8049      2.00000
    118     -16.7939      2.00000
    119     -16.7877      2.00000
    120     -16.7807      2.00000
    121     -16.7802      2.00000
    122     -16.7386      2.00000
    123     -16.7316      2.00000
    124     -16.7058      2.00000
    125     -16.6949      2.00000
    126     -16.6919      2.00000
    127     -16.6900      2.00000
    128     -16.6887      2.00000
    129     -16.6855      2.00000
    130     -16.6814      2.00000
    131     -16.6464      2.00000
    132     -16.6417      2.00000
    133     -16.6396      2.00000
    134     -16.6314      2.00000
    135     -16.6103      2.00000
    136     -16.6102      2.00000
    137     -16.5991      2.00000
    138     -16.5962      2.00000
    139     -15.5866      2.00000
    140     -15.4470      2.00000
    141     -15.4384      2.00000
    142     -15.4357      2.00000
    143     -15.4257      2.00000
    144     -15.3871      2.00000
    145     -15.3837      2.00000
    146     -15.3780      2.00000
    147     -15.3716      2.00000
    148     -15.3637      2.00000
    149     -15.3541      2.00000
    150     -15.3445      2.00000
    151     -15.3206      2.00000
    152     -15.3169      2.00000
    153     -15.3115      2.00000
    154     -15.3085      2.00000
    155     -15.2623      2.00000
    156     -15.2409      2.00000
    157     -15.2379      2.00000
    158     -15.2350      2.00000
    159     -15.2281      2.00000
    160     -15.2265      2.00000
    161     -15.2196      2.00000
    162     -15.2055      2.00000
    163     -15.2035      2.00000
    164     -15.1917      2.00000
    165     -15.1889      2.00000
    166     -15.1852      2.00000
    167     -15.1816      2.00000
    168     -15.1771      2.00000
    169     -15.1699      2.00000
    170     -15.1676      2.00000
    171     -15.1627      2.00000
    172     -15.1542      2.00000
    173     -15.1433      2.00000
    174     -15.1397      2.00000
    175     -15.1210      2.00000
    176     -15.0945      2.00000
    177     -15.0938      2.00000
    178     -15.0904      2.00000
    179     -15.0874      2.00000
    180     -15.0836      2.00000
    181     -15.0806      2.00000
    182     -15.0558      2.00000
    183     -15.0549      2.00000
    184     -15.0453      2.00000
    185     -15.0406      2.00000
    186     -15.0355      2.00000
    187     -15.0321      2.00000
    188     -15.0158      2.00000
    189     -15.0106      2.00000
    190     -14.9582      2.00000
    191     -14.9502      2.00000
    192     -14.9482      2.00000
    193     -14.9332      2.00000
    194     -14.8056      2.00000
    195     -14.7886      2.00000
    196     -14.6661      2.00000
    197     -14.6368      2.00000
    198     -14.5950      2.00000
    199      -5.3284      2.00000
    200      -5.1806      2.00000
    201      -5.1789      2.00000
    202      -5.0021      2.00000
    203      -4.9982      2.00000
    204      -4.9322      2.00000
    205      -4.9278      2.00000
    206      -4.9112      2.00000
    207      -4.9092      2.00000
    208      -4.9030      2.00000
    209      -4.8962      2.00000
    210      -4.8526      2.00000
    211      -4.8432      2.00000
    212      -4.8283      2.00000
    213      -4.8243      2.00000
    214      -4.8229      2.00000
    215      -4.8124      2.00000
    216      -4.8105      2.00000
    217      -3.2914      2.00000
    218      -3.1302      2.00000
    219      -3.0814      2.00000
    220      -3.0739      2.00000
    221      -3.0415      2.00000
    222      -3.0245      2.00000
    223      -3.0183      2.00000
    224      -3.0150      2.00000
    225      -3.0096      2.00000
    226      -2.9926      2.00000
    227      -2.9892      2.00000
    228      -2.9839      2.00000
    229      -2.9819      2.00000
    230      -2.9792      2.00000
    231      -2.9750      2.00000
    232      -2.9359      2.00000
    233      -2.9309      2.00000
    234      -2.9246      2.00000
    235      -2.8690      2.00000
    236      -2.8597      2.00000
    237      -2.8059      2.00000
    238      -2.7818      2.00000
    239      -2.7733      2.00000
    240      -2.7463      2.00000
    241      -2.7445      2.00000
    242      -2.7263      2.00000
    243      -2.6907      2.00000
    244      -2.6516      2.00000
    245      -2.6449      2.00000
    246      -2.6433      2.00000
    247      -2.6385      2.00000
    248      -2.6300      2.00000
    249      -2.6133      2.00000
    250      -2.6011      2.00000
    251      -2.5733      2.00000
    252      -2.5588      2.00000
    253      -2.5521      2.00000
    254      -2.5475      2.00000
    255      -2.5438      2.00000
    256      -2.5415      2.00000
    257      -2.5053      2.00000
    258      -2.4808      2.00000
    259      -2.4734      2.00000
    260      -2.4684      2.00000
    261      -2.4607      2.00000
    262      -2.4579      2.00000
    263      -2.4430      2.00000
    264      -2.4251      2.00000
    265      -2.4238      2.00000
    266      -2.4192      2.00000
    267      -2.4114      2.00000
    268      -2.4104      2.00000
    269      -2.4042      2.00000
    270      -2.3580      2.00000
    271      -2.3333      2.00000
    272      -2.3304      2.00000
    273      -2.3011      2.00000
    274      -2.0387      2.00000
    275      -1.9025      2.00000
    276      -1.7403      2.00000
    277      -1.1079      2.00000
    278      -1.0911      2.00000
    279      -1.0817      2.00000
    280      -1.0576      2.00000
    281      -1.0429      2.00000
    282      -1.0098      2.00000
    283      -0.8878      2.00000
    284      -0.8734      2.00000
    285      -0.8691      2.00000
    286      -0.8585      2.00000
    287      -0.7942      2.00000
    288      -0.7848      2.00000
    289      -0.7463      2.00000
    290      -0.7358      2.00000
    291      -0.7174      2.00000
    292      -0.6922      2.00000
    293      -0.6870      2.00000
    294      -0.6849      2.00000
    295      -0.6728      2.00000
    296      -0.6656      2.00000
    297      -0.6490      2.00000
    298      -0.6136      2.00000
    299      -0.5308      2.00000
    300      -0.5186      2.00000
    301      -0.5153      2.00000
    302      -0.5055      2.00000
    303      -0.5041      2.00000
    304      -0.4983      2.00000
    305      -0.4938      2.00000
    306      -0.4716      2.00000
    307      -0.4639      2.00000
    308      -0.4616      2.00000
    309      -0.4527      2.00000
    310      -0.4452      2.00000
    311      -0.4356      2.00000
    312      -0.4023      2.00000
    313      -0.3986      2.00000
    314      -0.3903      2.00000
    315      -0.3802      2.00000
    316      -0.3606      2.00000
    317      -0.3516      2.00000
    318      -0.3469      2.00000
    319      -0.3343      2.00000
    320      -0.3239      2.00000
    321      -0.3155      2.00000
    322      -0.2986      2.00000
    323      -0.2956      2.00000
    324      -0.2788      2.00000
    325      -0.2699      2.00000
    326      -0.2618      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0616      2.00000
    330      -0.0579      2.00000
    331       0.0078      2.00000
    332       0.0176      2.00000
    333       0.0392      2.00000
    334       0.0434      2.00000
    335       0.0465      2.00000
    336       0.0493      2.00000
    337       0.0521      2.00000
    338       0.0998      2.00000
    339       0.1047      2.00000
    340       0.1171      2.00000
    341       0.1228      2.00000
    342       0.1296      2.00000
    343       0.1374      2.00000
    344       0.1741      2.00000
    345       0.1838      2.00000
    346       0.1896      2.00000
    347       0.1917      2.00000
    348       0.1965      2.00000
    349       0.2042      2.00000
    350       0.2060      2.00000
    351       0.2389      2.00000
    352       0.2462      2.00000
    353       0.2560      2.00000
    354       0.2628      2.00000
    355       0.2763      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2955      2.00000
    359       0.3755      2.00000
    360       0.3898      2.00000
    361       0.4082      2.00000
    362       0.4132      2.00000
    363       0.4217      2.00000
    364       0.4569      2.00000
    365       0.4720      2.00000
    366       0.6859      2.00000
    367       0.8715      2.00000
    368       0.8949      2.00000
    369       0.9253      2.00000
    370       0.9447      2.00000
    371       0.9503      2.00000
    372       0.9609      2.00000
    373       0.9812      2.00000
    374       0.9914      2.00000
    375       0.9929      2.00000
    376       0.9972      2.00000
    377       1.0263      2.00000
    378       1.0398      2.00000
    379       1.0644      2.00000
    380       1.1282      2.00000
    381       1.1316      2.00000
    382       1.1902      2.00000
    383       1.1972      2.00000
    384       1.2049      2.00000
    385       1.2415      2.00000
    386       1.2421      2.00000
    387       1.2496      2.00000
    388       1.2528      2.00000
    389       1.2567      2.00000
    390       1.2598      2.00000
    391       1.2671      2.00000
    392       1.2705      2.00000
    393       1.2969      2.00000
    394       1.3009      2.00000
    395       1.3075      2.00000
    396       1.3088      2.00000
    397       1.3214      2.00000
    398       1.3399      2.00000
    399       1.3623      2.00000
    400       1.3772      2.00000
    401       1.3837      2.00000
    402       1.3979      2.00000
    403       1.4089      2.00000
    404       1.4271      2.00000
    405       1.4305      2.00000
    406       1.4434      2.00000
    407       1.4576      2.00000
    408       1.4851      2.00000
    409       1.4906      2.00000
    410       1.5312      2.00000
    411       1.5382      2.00000
    412       1.5400      2.00000
    413       1.5692      2.00000
    414       1.5703      2.00000
    415       1.6323      2.00000
    416       1.6356      2.00000
    417       1.6458      2.00000
    418       1.6542      2.00000
    419       1.6588      2.00000
    420       1.6805      2.00000
    421       1.6880      2.00000
    422       1.6884      2.00000
    423       1.6986      2.00000
    424       1.7088      2.00000
    425       1.7178      2.00000
    426       1.7280      2.00000
    427       1.7372      2.00000
    428       1.7442      2.00000
    429       1.7676      2.00000
    430       1.7836      2.00000
    431       1.8019      2.00000
    432       1.8070      2.00000
    433       7.1156      0.00000
    434       7.7029      0.00000
    435       7.8083      0.00000
    436       8.1710      0.00000
    437       8.3830      0.00000
    438       8.4674      0.00000
    439       8.4944      0.00000
    440       8.5166      0.00000
    441       8.5377      0.00000
    442       8.5619      0.00000
    443       8.5652      0.00000
    444       8.5779      0.00000
    445       8.5858      0.00000
    446       8.5979      0.00000
    447       8.6350      0.00000
    448       8.6473      0.00000
    449       8.6720      0.00000
    450       8.6958      0.00000
    451       8.7216      0.00000
    452       8.7270      0.00000
    453       8.7347      0.00000
    454       8.7415      0.00000
    455       8.7845      0.00000
    456       8.8033      0.00000
    457       8.8889      0.00000
    458       8.9249      0.00000
    459       8.9338      0.00000
    460       8.9826      0.00000
    461       9.0184      0.00000
    462       9.0324      0.00000
    463       9.0358      0.00000
    464       9.0504      0.00000
    465       9.0549      0.00000
    466       9.0637      0.00000
    467       9.0752      0.00000
    468       9.0824      0.00000
    469       9.0906      0.00000
    470       9.1275      0.00000
    471       9.1383      0.00000
    472       9.1598      0.00000
    473       9.1914      0.00000
    474       9.2015      0.00000
    475       9.2194      0.00000
    476       9.2357      0.00000
    477       9.2427      0.00000
    478       9.2446      0.00000
    479       9.2584      0.00000
    480       9.2601      0.00000
    481       9.2646      0.00000
    482       9.2796      0.00000
    483       9.2854      0.00000
    484       9.2960      0.00000
    485       9.3262      0.00000
    486       9.3382      0.00000
    487       9.3573      0.00000
    488       9.3717      0.00000
    489       9.3814      0.00000
    490       9.4687      0.00000
    491       9.4930      0.00000
    492       9.5004      0.00000
    493       9.5073      0.00000
    494       9.5222      0.00000
    495       9.5260      0.00000
    496       9.5355      0.00000
    497       9.5398      0.00000
    498       9.5496      0.00000
    499       9.5555      0.00000
    500       9.5664      0.00000
    501       9.5715      0.00000
    502       9.5782      0.00000
    503       9.5896      0.00000
    504       9.5951      0.00000
    505       9.6092      0.00000
    506       9.6151      0.00000
    507       9.6338      0.00000
    508       9.6466      0.00000
    509       9.6620      0.00000
    510       9.6673      0.00000
    511       9.6751      0.00000
    512       9.6776      0.00000
    513       9.6957      0.00000
    514       9.6985      0.00000
    515       9.7062      0.00000
    516       9.7262      0.00000
    517       9.7376      0.00000
    518       9.7458      0.00000
    519       9.7859      0.00000
    520       9.7997      0.00000
    521       9.8021      0.00000
    522       9.8211      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0878      2.00000
      2     -36.0647      2.00000
      3     -36.0278      2.00000
      4     -35.9901      2.00000
      5     -35.9894      2.00000
      6     -35.9789      2.00000
      7     -35.9705      2.00000
      8     -35.9690      2.00000
      9     -35.9650      2.00000
     10     -35.9562      2.00000
     11     -35.9435      2.00000
     12     -35.8965      2.00000
     13     -35.8669      2.00000
     14     -35.8237      2.00000
     15     -35.8017      2.00000
     16     -35.7684      2.00000
     17     -35.7616      2.00000
     18     -35.7513      2.00000
     19     -35.7388      2.00000
     20     -35.7378      2.00000
     21     -35.7374      2.00000
     22     -35.7353      2.00000
     23     -35.7347      2.00000
     24     -35.7312      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7258      2.00000
     28     -35.7240      2.00000
     29     -35.7187      2.00000
     30     -35.7167      2.00000
     31     -18.3194      2.00000
     32     -18.3034      2.00000
     33     -18.2923      2.00000
     34     -18.2891      2.00000
     35     -18.2812      2.00000
     36     -18.2779      2.00000
     37     -18.2585      2.00000
     38     -18.2480      2.00000
     39     -18.2334      2.00000
     40     -18.2259      2.00000
     41     -18.2175      2.00000
     42     -18.2058      2.00000
     43     -18.1639      2.00000
     44     -18.1621      2.00000
     45     -18.1274      2.00000
     46     -18.1224      2.00000
     47     -18.1156      2.00000
     48     -18.0241      2.00000
     49     -17.4196      2.00000
     50     -17.3958      2.00000
     51     -17.3685      2.00000
     52     -17.3656      2.00000
     53     -17.3488      2.00000
     54     -17.3428      2.00000
     55     -17.2813      2.00000
     56     -17.2534      2.00000
     57     -17.2429      2.00000
     58     -17.2273      2.00000
     59     -17.2237      2.00000
     60     -17.2225      2.00000
     61     -17.2101      2.00000
     62     -17.2025      2.00000
     63     -17.1937      2.00000
     64     -17.1806      2.00000
     65     -17.1722      2.00000
     66     -17.1619      2.00000
     67     -17.1552      2.00000
     68     -17.1489      2.00000
     69     -17.1408      2.00000
     70     -17.1313      2.00000
     71     -17.1231      2.00000
     72     -17.1205      2.00000
     73     -17.1114      2.00000
     74     -17.1077      2.00000
     75     -17.1014      2.00000
     76     -17.0894      2.00000
     77     -17.0778      2.00000
     78     -17.0580      2.00000
     79     -17.0567      2.00000
     80     -17.0526      2.00000
     81     -17.0457      2.00000
     82     -17.0425      2.00000
     83     -17.0375      2.00000
     84     -17.0352      2.00000
     85     -17.0184      2.00000
     86     -17.0162      2.00000
     87     -17.0032      2.00000
     88     -16.9942      2.00000
     89     -16.9892      2.00000
     90     -16.9750      2.00000
     91     -16.9641      2.00000
     92     -16.9511      2.00000
     93     -16.9394      2.00000
     94     -16.9361      2.00000
     95     -16.9234      2.00000
     96     -16.9209      2.00000
     97     -16.9147      2.00000
     98     -16.9093      2.00000
     99     -16.9010      2.00000
    100     -16.8967      2.00000
    101     -16.8894      2.00000
    102     -16.8869      2.00000
    103     -16.8860      2.00000
    104     -16.8854      2.00000
    105     -16.8699      2.00000
    106     -16.8667      2.00000
    107     -16.8626      2.00000
    108     -16.8603      2.00000
    109     -16.8581      2.00000
    110     -16.8509      2.00000
    111     -16.8447      2.00000
    112     -16.8415      2.00000
    113     -16.8346      2.00000
    114     -16.8277      2.00000
    115     -16.8248      2.00000
    116     -16.8052      2.00000
    117     -16.7971      2.00000
    118     -16.7947      2.00000
    119     -16.7890      2.00000
    120     -16.7838      2.00000
    121     -16.7821      2.00000
    122     -16.7636      2.00000
    123     -16.7401      2.00000
    124     -16.7309      2.00000
    125     -16.7162      2.00000
    126     -16.7106      2.00000
    127     -16.6884      2.00000
    128     -16.6781      2.00000
    129     -16.6609      2.00000
    130     -16.6583      2.00000
    131     -16.6442      2.00000
    132     -16.6358      2.00000
    133     -16.6261      2.00000
    134     -16.6247      2.00000
    135     -16.6201      2.00000
    136     -16.6186      2.00000
    137     -16.6019      2.00000
    138     -16.6002      2.00000
    139     -15.5172      2.00000
    140     -15.4817      2.00000
    141     -15.4311      2.00000
    142     -15.4252      2.00000
    143     -15.4200      2.00000
    144     -15.4174      2.00000
    145     -15.3850      2.00000
    146     -15.3827      2.00000
    147     -15.3719      2.00000
    148     -15.3535      2.00000
    149     -15.3498      2.00000
    150     -15.3441      2.00000
    151     -15.3420      2.00000
    152     -15.3258      2.00000
    153     -15.3155      2.00000
    154     -15.3103      2.00000
    155     -15.3060      2.00000
    156     -15.3019      2.00000
    157     -15.2616      2.00000
    158     -15.2571      2.00000
    159     -15.2526      2.00000
    160     -15.2511      2.00000
    161     -15.2185      2.00000
    162     -15.2162      2.00000
    163     -15.2087      2.00000
    164     -15.2058      2.00000
    165     -15.2002      2.00000
    166     -15.1948      2.00000
    167     -15.1800      2.00000
    168     -15.1763      2.00000
    169     -15.1664      2.00000
    170     -15.1620      2.00000
    171     -15.1334      2.00000
    172     -15.1249      2.00000
    173     -15.1153      2.00000
    174     -15.1100      2.00000
    175     -15.1049      2.00000
    176     -15.0902      2.00000
    177     -15.0835      2.00000
    178     -15.0786      2.00000
    179     -15.0740      2.00000
    180     -15.0676      2.00000
    181     -15.0653      2.00000
    182     -15.0627      2.00000
    183     -15.0575      2.00000
    184     -15.0491      2.00000
    185     -15.0456      2.00000
    186     -15.0395      2.00000
    187     -15.0365      2.00000
    188     -15.0020      2.00000
    189     -14.9969      2.00000
    190     -14.9727      2.00000
    191     -14.9527      2.00000
    192     -14.9478      2.00000
    193     -14.9040      2.00000
    194     -14.7884      2.00000
    195     -14.7769      2.00000
    196     -14.6653      2.00000
    197     -14.6350      2.00000
    198     -14.5923      2.00000
    199      -5.1920      2.00000
    200      -5.1261      2.00000
    201      -5.0830      2.00000
    202      -5.0759      2.00000
    203      -5.0094      2.00000
    204      -5.0046      2.00000
    205      -4.9957      2.00000
    206      -4.9344      2.00000
    207      -4.9278      2.00000
    208      -4.9226      2.00000
    209      -4.9178      2.00000
    210      -4.9026      2.00000
    211      -4.8448      2.00000
    212      -4.8445      2.00000
    213      -4.8228      2.00000
    214      -4.7905      2.00000
    215      -4.7869      2.00000
    216      -4.7379      2.00000
    217      -3.3128      2.00000
    218      -3.2683      2.00000
    219      -3.2516      2.00000
    220      -3.2212      2.00000
    221      -3.2101      2.00000
    222      -3.1927      2.00000
    223      -3.1888      2.00000
    224      -3.0142      2.00000
    225      -2.9972      2.00000
    226      -2.9810      2.00000
    227      -2.9700      2.00000
    228      -2.9616      2.00000
    229      -2.9522      2.00000
    230      -2.9354      2.00000
    231      -2.8929      2.00000
    232      -2.8850      2.00000
    233      -2.8751      2.00000
    234      -2.8652      2.00000
    235      -2.8628      2.00000
    236      -2.8507      2.00000
    237      -2.8438      2.00000
    238      -2.8210      2.00000
    239      -2.8105      2.00000
    240      -2.8002      2.00000
    241      -2.7912      2.00000
    242      -2.7875      2.00000
    243      -2.7384      2.00000
    244      -2.7210      2.00000
    245      -2.6670      2.00000
    246      -2.6479      2.00000
    247      -2.6409      2.00000
    248      -2.6184      2.00000
    249      -2.6145      2.00000
    250      -2.6124      2.00000
    251      -2.5888      2.00000
    252      -2.5778      2.00000
    253      -2.5595      2.00000
    254      -2.5361      2.00000
    255      -2.4875      2.00000
    256      -2.4707      2.00000
    257      -2.4558      2.00000
    258      -2.4495      2.00000
    259      -2.4440      2.00000
    260      -2.4333      2.00000
    261      -2.4284      2.00000
    262      -2.4172      2.00000
    263      -2.4152      2.00000
    264      -2.3793      2.00000
    265      -2.3707      2.00000
    266      -2.3527      2.00000
    267      -2.3392      2.00000
    268      -2.3351      2.00000
    269      -2.3285      2.00000
    270      -2.3197      2.00000
    271      -2.2824      2.00000
    272      -2.2585      2.00000
    273      -2.2180      2.00000
    274      -2.0388      2.00000
    275      -1.8979      2.00000
    276      -1.7177      2.00000
    277      -1.0568      2.00000
    278      -0.9889      2.00000
    279      -0.9829      2.00000
    280      -0.9823      2.00000
    281      -0.9773      2.00000
    282      -0.9675      2.00000
    283      -0.9484      2.00000
    284      -0.8413      2.00000
    285      -0.8401      2.00000
    286      -0.8252      2.00000
    287      -0.8001      2.00000
    288      -0.7950      2.00000
    289      -0.7887      2.00000
    290      -0.7758      2.00000
    291      -0.7541      2.00000
    292      -0.6704      2.00000
    293      -0.6672      2.00000
    294      -0.6179      2.00000
    295      -0.6130      2.00000
    296      -0.5864      2.00000
    297      -0.5740      2.00000
    298      -0.5716      2.00000
    299      -0.5554      2.00000
    300      -0.5527      2.00000
    301      -0.5521      2.00000
    302      -0.5494      2.00000
    303      -0.5332      2.00000
    304      -0.4943      2.00000
    305      -0.4904      2.00000
    306      -0.4816      2.00000
    307      -0.4739      2.00000
    308      -0.4699      2.00000
    309      -0.4572      2.00000
    310      -0.4502      2.00000
    311      -0.4449      2.00000
    312      -0.4387      2.00000
    313      -0.4054      2.00000
    314      -0.3940      2.00000
    315      -0.3911      2.00000
    316      -0.3542      2.00000
    317      -0.3472      2.00000
    318      -0.3274      2.00000
    319      -0.3235      2.00000
    320      -0.3145      2.00000
    321      -0.3077      2.00000
    322      -0.2969      2.00000
    323      -0.2754      2.00000
    324      -0.2538      2.00000
    325      -0.2481      2.00000
    326      -0.2458      2.00000
    327      -0.2157      2.00000
    328      -0.1949      2.00000
    329      -0.1906      2.00000
    330      -0.1480      2.00000
    331      -0.1060      2.00000
    332      -0.0897      2.00000
    333      -0.0536      2.00000
    334      -0.0512      2.00000
    335      -0.0395      2.00000
    336      -0.0338      2.00000
    337       0.0329      2.00000
    338       0.0488      2.00000
    339       0.0681      2.00000
    340       0.0935      2.00000
    341       0.1043      2.00000
    342       0.1072      2.00000
    343       0.1413      2.00000
    344       0.1450      2.00000
    345       0.1598      2.00000
    346       0.1722      2.00000
    347       0.1743      2.00000
    348       0.1875      2.00000
    349       0.2131      2.00000
    350       0.2172      2.00000
    351       0.2296      2.00000
    352       0.2344      2.00000
    353       0.2788      2.00000
    354       0.3064      2.00000
    355       0.3221      2.00000
    356       0.3302      2.00000
    357       0.3344      2.00000
    358       0.4247      2.00000
    359       0.4322      2.00000
    360       0.4467      2.00000
    361       0.4813      2.00000
    362       0.4875      2.00000
    363       0.5011      2.00000
    364       0.5087      2.00000
    365       0.5194      2.00000
    366       0.5706      2.00000
    367       0.8387      2.00000
    368       0.8849      2.00000
    369       0.9093      2.00000
    370       0.9297      2.00000
    371       0.9449      2.00000
    372       0.9690      2.00000
    373       1.0050      2.00000
    374       1.0339      2.00000
    375       1.0512      2.00000
    376       1.0863      2.00000
    377       1.0963      2.00000
    378       1.0974      2.00000
    379       1.1232      2.00000
    380       1.1406      2.00000
    381       1.1598      2.00000
    382       1.1715      2.00000
    383       1.1831      2.00000
    384       1.1998      2.00000
    385       1.2076      2.00000
    386       1.2119      2.00000
    387       1.2254      2.00000
    388       1.2327      2.00000
    389       1.2460      2.00000
    390       1.2612      2.00000
    391       1.2665      2.00000
    392       1.2775      2.00000
    393       1.2918      2.00000
    394       1.3064      2.00000
    395       1.3146      2.00000
    396       1.3210      2.00000
    397       1.3440      2.00000
    398       1.3474      2.00000
    399       1.3553      2.00000
    400       1.3688      2.00000
    401       1.3781      2.00000
    402       1.3840      2.00000
    403       1.4075      2.00000
    404       1.4165      2.00000
    405       1.4356      2.00000
    406       1.4430      2.00000
    407       1.4681      2.00000
    408       1.4754      2.00000
    409       1.4831      2.00000
    410       1.4923      2.00000
    411       1.5042      2.00000
    412       1.5188      2.00000
    413       1.5397      2.00000
    414       1.5455      2.00000
    415       1.5547      2.00000
    416       1.5640      2.00000
    417       1.5770      2.00000
    418       1.5812      2.00000
    419       1.5870      2.00000
    420       1.6003      2.00000
    421       1.6143      2.00000
    422       1.6336      2.00000
    423       1.6360      2.00000
    424       1.6722      2.00000
    425       1.6739      2.00000
    426       1.7350      2.00000
    427       1.7657      2.00000
    428       1.7758      2.00000
    429       1.7913      2.00000
    430       1.7968      2.00000
    431       1.8057      2.00000
    432       1.8216      2.00000
    433       7.6685      0.00000
    434       8.0950      0.00000
    435       8.1079      0.00000
    436       8.1516      0.00000
    437       8.2603      0.00000
    438       8.4186      0.00000
    439       8.4344      0.00000
    440       8.4521      0.00000
    441       8.4660      0.00000
    442       8.4906      0.00000
    443       8.5129      0.00000
    444       8.5600      0.00000
    445       8.5679      0.00000
    446       8.6111      0.00000
    447       8.6299      0.00000
    448       8.6552      0.00000
    449       8.6983      0.00000
    450       8.7497      0.00000
    451       8.7743      0.00000
    452       8.7855      0.00000
    453       8.8134      0.00000
    454       8.8466      0.00000
    455       8.8685      0.00000
    456       8.8726      0.00000
    457       8.8804      0.00000
    458       8.9006      0.00000
    459       8.9139      0.00000
    460       8.9439      0.00000
    461       8.9491      0.00000
    462       8.9804      0.00000
    463       8.9899      0.00000
    464       8.9933      0.00000
    465       9.0077      0.00000
    466       9.0533      0.00000
    467       9.0751      0.00000
    468       9.0923      0.00000
    469       9.1275      0.00000
    470       9.1362      0.00000
    471       9.1412      0.00000
    472       9.1557      0.00000
    473       9.1676      0.00000
    474       9.1971      0.00000
    475       9.2193      0.00000
    476       9.2257      0.00000
    477       9.2419      0.00000
    478       9.2546      0.00000
    479       9.2679      0.00000
    480       9.2763      0.00000
    481       9.3098      0.00000
    482       9.3182      0.00000
    483       9.3312      0.00000
    484       9.3453      0.00000
    485       9.3483      0.00000
    486       9.3569      0.00000
    487       9.3684      0.00000
    488       9.3771      0.00000
    489       9.3842      0.00000
    490       9.3946      0.00000
    491       9.4078      0.00000
    492       9.4147      0.00000
    493       9.4155      0.00000
    494       9.4316      0.00000
    495       9.4424      0.00000
    496       9.4465      0.00000
    497       9.4607      0.00000
    498       9.4667      0.00000
    499       9.4750      0.00000
    500       9.4836      0.00000
    501       9.4960      0.00000
    502       9.5145      0.00000
    503       9.5214      0.00000
    504       9.5349      0.00000
    505       9.5600      0.00000
    506       9.5894      0.00000
    507       9.5937      0.00000
    508       9.5987      0.00000
    509       9.6445      0.00000
    510       9.6463      0.00000
    511       9.6684      0.00000
    512       9.6804      0.00000
    513       9.7044      0.00000
    514       9.7210      0.00000
    515       9.7356      0.00000
    516       9.7491      0.00000
    517       9.7556      0.00000
    518       9.7989      0.00000
    519       9.8077      0.00000
    520       9.8307      0.00000
    521       9.8356      0.00000
    522       9.8678      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0878      2.00000
      2     -36.0647      2.00000
      3     -36.0278      2.00000
      4     -35.9901      2.00000
      5     -35.9894      2.00000
      6     -35.9789      2.00000
      7     -35.9705      2.00000
      8     -35.9690      2.00000
      9     -35.9650      2.00000
     10     -35.9562      2.00000
     11     -35.9435      2.00000
     12     -35.8965      2.00000
     13     -35.8669      2.00000
     14     -35.8237      2.00000
     15     -35.8017      2.00000
     16     -35.7684      2.00000
     17     -35.7616      2.00000
     18     -35.7513      2.00000
     19     -35.7388      2.00000
     20     -35.7379      2.00000
     21     -35.7374      2.00000
     22     -35.7353      2.00000
     23     -35.7347      2.00000
     24     -35.7311      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7259      2.00000
     28     -35.7239      2.00000
     29     -35.7187      2.00000
     30     -35.7167      2.00000
     31     -18.3233      2.00000
     32     -18.3083      2.00000
     33     -18.2982      2.00000
     34     -18.2910      2.00000
     35     -18.2827      2.00000
     36     -18.2763      2.00000
     37     -18.2605      2.00000
     38     -18.2450      2.00000
     39     -18.2271      2.00000
     40     -18.2167      2.00000
     41     -18.2047      2.00000
     42     -18.2036      2.00000
     43     -18.1640      2.00000
     44     -18.1541      2.00000
     45     -18.1339      2.00000
     46     -18.1306      2.00000
     47     -18.1151      2.00000
     48     -18.0331      2.00000
     49     -17.4150      2.00000
     50     -17.4012      2.00000
     51     -17.3702      2.00000
     52     -17.3649      2.00000
     53     -17.3497      2.00000
     54     -17.3468      2.00000
     55     -17.2771      2.00000
     56     -17.2525      2.00000
     57     -17.2451      2.00000
     58     -17.2286      2.00000
     59     -17.2243      2.00000
     60     -17.2180      2.00000
     61     -17.2115      2.00000
     62     -17.2004      2.00000
     63     -17.1945      2.00000
     64     -17.1800      2.00000
     65     -17.1743      2.00000
     66     -17.1632      2.00000
     67     -17.1535      2.00000
     68     -17.1469      2.00000
     69     -17.1391      2.00000
     70     -17.1314      2.00000
     71     -17.1254      2.00000
     72     -17.1195      2.00000
     73     -17.1140      2.00000
     74     -17.1120      2.00000
     75     -17.1046      2.00000
     76     -17.0814      2.00000
     77     -17.0765      2.00000
     78     -17.0607      2.00000
     79     -17.0574      2.00000
     80     -17.0502      2.00000
     81     -17.0451      2.00000
     82     -17.0420      2.00000
     83     -17.0404      2.00000
     84     -17.0357      2.00000
     85     -17.0160      2.00000
     86     -17.0097      2.00000
     87     -17.0039      2.00000
     88     -16.9947      2.00000
     89     -16.9878      2.00000
     90     -16.9758      2.00000
     91     -16.9629      2.00000
     92     -16.9559      2.00000
     93     -16.9483      2.00000
     94     -16.9351      2.00000
     95     -16.9240      2.00000
     96     -16.9198      2.00000
     97     -16.9186      2.00000
     98     -16.9040      2.00000
     99     -16.8992      2.00000
    100     -16.8969      2.00000
    101     -16.8921      2.00000
    102     -16.8880      2.00000
    103     -16.8860      2.00000
    104     -16.8770      2.00000
    105     -16.8704      2.00000
    106     -16.8675      2.00000
    107     -16.8618      2.00000
    108     -16.8586      2.00000
    109     -16.8551      2.00000
    110     -16.8526      2.00000
    111     -16.8483      2.00000
    112     -16.8406      2.00000
    113     -16.8368      2.00000
    114     -16.8310      2.00000
    115     -16.8175      2.00000
    116     -16.8050      2.00000
    117     -16.8017      2.00000
    118     -16.7987      2.00000
    119     -16.7932      2.00000
    120     -16.7868      2.00000
    121     -16.7805      2.00000
    122     -16.7642      2.00000
    123     -16.7309      2.00000
    124     -16.7245      2.00000
    125     -16.7178      2.00000
    126     -16.7120      2.00000
    127     -16.6881      2.00000
    128     -16.6784      2.00000
    129     -16.6632      2.00000
    130     -16.6567      2.00000
    131     -16.6435      2.00000
    132     -16.6367      2.00000
    133     -16.6256      2.00000
    134     -16.6253      2.00000
    135     -16.6214      2.00000
    136     -16.6177      2.00000
    137     -16.6029      2.00000
    138     -16.5990      2.00000
    139     -15.5219      2.00000
    140     -15.4879      2.00000
    141     -15.4304      2.00000
    142     -15.4264      2.00000
    143     -15.4218      2.00000
    144     -15.4192      2.00000
    145     -15.3910      2.00000
    146     -15.3821      2.00000
    147     -15.3650      2.00000
    148     -15.3494      2.00000
    149     -15.3457      2.00000
    150     -15.3359      2.00000
    151     -15.3340      2.00000
    152     -15.3290      2.00000
    153     -15.3179      2.00000
    154     -15.3102      2.00000
    155     -15.3064      2.00000
    156     -15.2976      2.00000
    157     -15.2702      2.00000
    158     -15.2605      2.00000
    159     -15.2503      2.00000
    160     -15.2422      2.00000
    161     -15.2214      2.00000
    162     -15.2141      2.00000
    163     -15.2095      2.00000
    164     -15.2071      2.00000
    165     -15.2012      2.00000
    166     -15.1952      2.00000
    167     -15.1706      2.00000
    168     -15.1674      2.00000
    169     -15.1646      2.00000
    170     -15.1560      2.00000
    171     -15.1388      2.00000
    172     -15.1320      2.00000
    173     -15.1180      2.00000
    174     -15.1109      2.00000
    175     -15.1043      2.00000
    176     -15.0917      2.00000
    177     -15.0817      2.00000
    178     -15.0797      2.00000
    179     -15.0767      2.00000
    180     -15.0672      2.00000
    181     -15.0664      2.00000
    182     -15.0599      2.00000
    183     -15.0536      2.00000
    184     -15.0503      2.00000
    185     -15.0485      2.00000
    186     -15.0418      2.00000
    187     -15.0321      2.00000
    188     -15.0016      2.00000
    189     -14.9966      2.00000
    190     -14.9730      2.00000
    191     -14.9602      2.00000
    192     -14.9511      2.00000
    193     -14.9048      2.00000
    194     -14.7890      2.00000
    195     -14.7799      2.00000
    196     -14.6654      2.00000
    197     -14.6349      2.00000
    198     -14.5926      2.00000
    199      -5.1991      2.00000
    200      -5.1219      2.00000
    201      -5.0860      2.00000
    202      -5.0809      2.00000
    203      -5.0028      2.00000
    204      -4.9978      2.00000
    205      -4.9937      2.00000
    206      -4.9377      2.00000
    207      -4.9243      2.00000
    208      -4.9225      2.00000
    209      -4.9150      2.00000
    210      -4.9040      2.00000
    211      -4.8513      2.00000
    212      -4.8439      2.00000
    213      -4.8230      2.00000
    214      -4.7886      2.00000
    215      -4.7869      2.00000
    216      -4.7374      2.00000
    217      -3.3015      2.00000
    218      -3.2747      2.00000
    219      -3.2437      2.00000
    220      -3.2113      2.00000
    221      -3.2096      2.00000
    222      -3.1927      2.00000
    223      -3.1871      2.00000
    224      -3.0232      2.00000
    225      -3.0045      2.00000
    226      -2.9861      2.00000
    227      -2.9700      2.00000
    228      -2.9655      2.00000
    229      -2.9517      2.00000
    230      -2.9390      2.00000
    231      -2.8885      2.00000
    232      -2.8797      2.00000
    233      -2.8749      2.00000
    234      -2.8659      2.00000
    235      -2.8621      2.00000
    236      -2.8550      2.00000
    237      -2.8407      2.00000
    238      -2.8259      2.00000
    239      -2.8066      2.00000
    240      -2.8035      2.00000
    241      -2.7970      2.00000
    242      -2.7877      2.00000
    243      -2.7256      2.00000
    244      -2.6909      2.00000
    245      -2.6621      2.00000
    246      -2.6413      2.00000
    247      -2.6350      2.00000
    248      -2.6235      2.00000
    249      -2.6142      2.00000
    250      -2.6092      2.00000
    251      -2.5916      2.00000
    252      -2.5855      2.00000
    253      -2.5460      2.00000
    254      -2.5336      2.00000
    255      -2.4941      2.00000
    256      -2.4828      2.00000
    257      -2.4611      2.00000
    258      -2.4539      2.00000
    259      -2.4437      2.00000
    260      -2.4350      2.00000
    261      -2.4299      2.00000
    262      -2.4234      2.00000
    263      -2.4059      2.00000
    264      -2.3795      2.00000
    265      -2.3696      2.00000
    266      -2.3500      2.00000
    267      -2.3444      2.00000
    268      -2.3426      2.00000
    269      -2.3246      2.00000
    270      -2.3233      2.00000
    271      -2.2898      2.00000
    272      -2.2810      2.00000
    273      -2.2200      2.00000
    274      -2.0333      2.00000
    275      -1.8965      2.00000
    276      -1.7268      2.00000
    277      -1.0627      2.00000
    278      -1.0043      2.00000
    279      -0.9948      2.00000
    280      -0.9878      2.00000
    281      -0.9730      2.00000
    282      -0.9724      2.00000
    283      -0.9521      2.00000
    284      -0.8490      2.00000
    285      -0.8352      2.00000
    286      -0.8131      2.00000
    287      -0.7994      2.00000
    288      -0.7914      2.00000
    289      -0.7825      2.00000
    290      -0.7779      2.00000
    291      -0.7591      2.00000
    292      -0.6785      2.00000
    293      -0.6713      2.00000
    294      -0.6179      2.00000
    295      -0.6119      2.00000
    296      -0.5979      2.00000
    297      -0.5800      2.00000
    298      -0.5669      2.00000
    299      -0.5634      2.00000
    300      -0.5562      2.00000
    301      -0.5481      2.00000
    302      -0.5405      2.00000
    303      -0.5308      2.00000
    304      -0.4938      2.00000
    305      -0.4922      2.00000
    306      -0.4789      2.00000
    307      -0.4710      2.00000
    308      -0.4648      2.00000
    309      -0.4559      2.00000
    310      -0.4508      2.00000
    311      -0.4358      2.00000
    312      -0.4237      2.00000
    313      -0.4086      2.00000
    314      -0.3981      2.00000
    315      -0.3924      2.00000
    316      -0.3514      2.00000
    317      -0.3461      2.00000
    318      -0.3314      2.00000
    319      -0.3210      2.00000
    320      -0.3129      2.00000
    321      -0.3093      2.00000
    322      -0.2938      2.00000
    323      -0.2721      2.00000
    324      -0.2515      2.00000
    325      -0.2502      2.00000
    326      -0.2451      2.00000
    327      -0.2163      2.00000
    328      -0.1913      2.00000
    329      -0.1898      2.00000
    330      -0.1511      2.00000
    331      -0.1037      2.00000
    332      -0.0890      2.00000
    333      -0.0497      2.00000
    334      -0.0482      2.00000
    335      -0.0421      2.00000
    336      -0.0299      2.00000
    337       0.0367      2.00000
    338       0.0417      2.00000
    339       0.0750      2.00000
    340       0.0910      2.00000
    341       0.1015      2.00000
    342       0.1126      2.00000
    343       0.1475      2.00000
    344       0.1547      2.00000
    345       0.1650      2.00000
    346       0.1729      2.00000
    347       0.1778      2.00000
    348       0.1840      2.00000
    349       0.2124      2.00000
    350       0.2166      2.00000
    351       0.2265      2.00000
    352       0.2349      2.00000
    353       0.2741      2.00000
    354       0.3121      2.00000
    355       0.3157      2.00000
    356       0.3354      2.00000
    357       0.3402      2.00000
    358       0.4193      2.00000
    359       0.4306      2.00000
    360       0.4636      2.00000
    361       0.4837      2.00000
    362       0.4949      2.00000
    363       0.5009      2.00000
    364       0.5097      2.00000
    365       0.5181      2.00000
    366       0.5640      2.00000
    367       0.8733      2.00000
    368       0.9036      2.00000
    369       0.9114      2.00000
    370       0.9202      2.00000
    371       0.9260      2.00000
    372       0.9578      2.00000
    373       0.9969      2.00000
    374       1.0347      2.00000
    375       1.0516      2.00000
    376       1.0885      2.00000
    377       1.1005      2.00000
    378       1.1086      2.00000
    379       1.1244      2.00000
    380       1.1411      2.00000
    381       1.1460      2.00000
    382       1.1636      2.00000
    383       1.1824      2.00000
    384       1.1955      2.00000
    385       1.2007      2.00000
    386       1.2136      2.00000
    387       1.2227      2.00000
    388       1.2328      2.00000
    389       1.2515      2.00000
    390       1.2557      2.00000
    391       1.2636      2.00000
    392       1.2736      2.00000
    393       1.2894      2.00000
    394       1.2925      2.00000
    395       1.3057      2.00000
    396       1.3197      2.00000
    397       1.3363      2.00000
    398       1.3415      2.00000
    399       1.3559      2.00000
    400       1.3626      2.00000
    401       1.3735      2.00000
    402       1.3877      2.00000
    403       1.4064      2.00000
    404       1.4101      2.00000
    405       1.4394      2.00000
    406       1.4456      2.00000
    407       1.4611      2.00000
    408       1.4689      2.00000
    409       1.4825      2.00000
    410       1.4988      2.00000
    411       1.5064      2.00000
    412       1.5172      2.00000
    413       1.5450      2.00000
    414       1.5489      2.00000
    415       1.5620      2.00000
    416       1.5769      2.00000
    417       1.5805      2.00000
    418       1.5851      2.00000
    419       1.5926      2.00000
    420       1.6044      2.00000
    421       1.6111      2.00000
    422       1.6288      2.00000
    423       1.6382      2.00000
    424       1.6680      2.00000
    425       1.6738      2.00000
    426       1.7404      2.00000
    427       1.7689      2.00000
    428       1.7756      2.00000
    429       1.7890      2.00000
    430       1.7989      2.00000
    431       1.8068      2.00000
    432       1.8197      2.00000
    433       7.6583      0.00000
    434       8.0762      0.00000
    435       8.1048      0.00000
    436       8.1602      0.00000
    437       8.2639      0.00000
    438       8.4061      0.00000
    439       8.4340      0.00000
    440       8.4530      0.00000
    441       8.4652      0.00000
    442       8.4835      0.00000
    443       8.5145      0.00000
    444       8.5625      0.00000
    445       8.5680      0.00000
    446       8.6169      0.00000
    447       8.6371      0.00000
    448       8.6523      0.00000
    449       8.6983      0.00000
    450       8.7447      0.00000
    451       8.7767      0.00000
    452       8.7834      0.00000
    453       8.8125      0.00000
    454       8.8334      0.00000
    455       8.8597      0.00000
    456       8.8668      0.00000
    457       8.8835      0.00000
    458       8.9128      0.00000
    459       8.9298      0.00000
    460       8.9378      0.00000
    461       8.9719      0.00000
    462       8.9833      0.00000
    463       8.9878      0.00000
    464       9.0117      0.00000
    465       9.0226      0.00000
    466       9.0555      0.00000
    467       9.0825      0.00000
    468       9.0940      0.00000
    469       9.1241      0.00000
    470       9.1326      0.00000
    471       9.1428      0.00000
    472       9.1621      0.00000
    473       9.1715      0.00000
    474       9.1789      0.00000
    475       9.2071      0.00000
    476       9.2347      0.00000
    477       9.2391      0.00000
    478       9.2513      0.00000
    479       9.2621      0.00000
    480       9.2745      0.00000
    481       9.3003      0.00000
    482       9.3070      0.00000
    483       9.3186      0.00000
    484       9.3348      0.00000
    485       9.3418      0.00000
    486       9.3582      0.00000
    487       9.3593      0.00000
    488       9.3820      0.00000
    489       9.3882      0.00000
    490       9.3966      0.00000
    491       9.4034      0.00000
    492       9.4103      0.00000
    493       9.4280      0.00000
    494       9.4293      0.00000
    495       9.4419      0.00000
    496       9.4511      0.00000
    497       9.4566      0.00000
    498       9.4673      0.00000
    499       9.4822      0.00000
    500       9.4868      0.00000
    501       9.5018      0.00000
    502       9.5161      0.00000
    503       9.5300      0.00000
    504       9.5402      0.00000
    505       9.5565      0.00000
    506       9.5697      0.00000
    507       9.5975      0.00000
    508       9.6167      0.00000
    509       9.6396      0.00000
    510       9.6609      0.00000
    511       9.6759      0.00000
    512       9.6780      0.00000
    513       9.7088      0.00000
    514       9.7240      0.00000
    515       9.7443      0.00000
    516       9.7528      0.00000
    517       9.7659      0.00000
    518       9.7982      0.00000
    519       9.8068      0.00000
    520       9.8265      0.00000
    521       9.8307      0.00000
    522       9.8752      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0878      2.00000
      2     -36.0647      2.00000
      3     -36.0278      2.00000
      4     -35.9901      2.00000
      5     -35.9894      2.00000
      6     -35.9789      2.00000
      7     -35.9705      2.00000
      8     -35.9690      2.00000
      9     -35.9650      2.00000
     10     -35.9562      2.00000
     11     -35.9435      2.00000
     12     -35.8965      2.00000
     13     -35.8669      2.00000
     14     -35.8237      2.00000
     15     -35.8017      2.00000
     16     -35.7684      2.00000
     17     -35.7616      2.00000
     18     -35.7513      2.00000
     19     -35.7388      2.00000
     20     -35.7379      2.00000
     21     -35.7374      2.00000
     22     -35.7353      2.00000
     23     -35.7347      2.00000
     24     -35.7311      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7259      2.00000
     28     -35.7240      2.00000
     29     -35.7187      2.00000
     30     -35.7167      2.00000
     31     -18.3303      2.00000
     32     -18.3059      2.00000
     33     -18.3005      2.00000
     34     -18.2893      2.00000
     35     -18.2834      2.00000
     36     -18.2763      2.00000
     37     -18.2398      2.00000
     38     -18.2351      2.00000
     39     -18.2266      2.00000
     40     -18.2226      2.00000
     41     -18.2190      2.00000
     42     -18.2057      2.00000
     43     -18.1699      2.00000
     44     -18.1646      2.00000
     45     -18.1258      2.00000
     46     -18.1243      2.00000
     47     -18.1216      2.00000
     48     -18.0290      2.00000
     49     -17.4184      2.00000
     50     -17.4011      2.00000
     51     -17.3684      2.00000
     52     -17.3661      2.00000
     53     -17.3507      2.00000
     54     -17.3465      2.00000
     55     -17.2576      2.00000
     56     -17.2500      2.00000
     57     -17.2439      2.00000
     58     -17.2248      2.00000
     59     -17.2236      2.00000
     60     -17.2185      2.00000
     61     -17.2105      2.00000
     62     -17.2000      2.00000
     63     -17.1950      2.00000
     64     -17.1791      2.00000
     65     -17.1749      2.00000
     66     -17.1611      2.00000
     67     -17.1549      2.00000
     68     -17.1483      2.00000
     69     -17.1433      2.00000
     70     -17.1375      2.00000
     71     -17.1282      2.00000
     72     -17.1164      2.00000
     73     -17.1157      2.00000
     74     -17.1101      2.00000
     75     -17.1063      2.00000
     76     -17.0862      2.00000
     77     -17.0769      2.00000
     78     -17.0672      2.00000
     79     -17.0572      2.00000
     80     -17.0527      2.00000
     81     -17.0509      2.00000
     82     -17.0473      2.00000
     83     -17.0351      2.00000
     84     -17.0314      2.00000
     85     -17.0186      2.00000
     86     -17.0094      2.00000
     87     -17.0075      2.00000
     88     -16.9932      2.00000
     89     -16.9878      2.00000
     90     -16.9730      2.00000
     91     -16.9578      2.00000
     92     -16.9522      2.00000
     93     -16.9397      2.00000
     94     -16.9388      2.00000
     95     -16.9315      2.00000
     96     -16.9178      2.00000
     97     -16.9109      2.00000
     98     -16.9075      2.00000
     99     -16.9016      2.00000
    100     -16.8966      2.00000
    101     -16.8908      2.00000
    102     -16.8884      2.00000
    103     -16.8856      2.00000
    104     -16.8786      2.00000
    105     -16.8741      2.00000
    106     -16.8718      2.00000
    107     -16.8675      2.00000
    108     -16.8587      2.00000
    109     -16.8554      2.00000
    110     -16.8524      2.00000
    111     -16.8495      2.00000
    112     -16.8424      2.00000
    113     -16.8364      2.00000
    114     -16.8297      2.00000
    115     -16.8210      2.00000
    116     -16.8052      2.00000
    117     -16.8024      2.00000
    118     -16.7929      2.00000
    119     -16.7876      2.00000
    120     -16.7831      2.00000
    121     -16.7789      2.00000
    122     -16.7568      2.00000
    123     -16.7293      2.00000
    124     -16.7275      2.00000
    125     -16.7124      2.00000
    126     -16.7103      2.00000
    127     -16.6930      2.00000
    128     -16.6725      2.00000
    129     -16.6705      2.00000
    130     -16.6610      2.00000
    131     -16.6453      2.00000
    132     -16.6371      2.00000
    133     -16.6271      2.00000
    134     -16.6228      2.00000
    135     -16.6195      2.00000
    136     -16.6194      2.00000
    137     -16.6033      2.00000
    138     -16.5998      2.00000
    139     -15.5217      2.00000
    140     -15.4861      2.00000
    141     -15.4389      2.00000
    142     -15.4269      2.00000
    143     -15.4181      2.00000
    144     -15.4136      2.00000
    145     -15.3916      2.00000
    146     -15.3849      2.00000
    147     -15.3719      2.00000
    148     -15.3554      2.00000
    149     -15.3534      2.00000
    150     -15.3434      2.00000
    151     -15.3372      2.00000
    152     -15.3189      2.00000
    153     -15.3086      2.00000
    154     -15.3083      2.00000
    155     -15.3017      2.00000
    156     -15.2986      2.00000
    157     -15.2629      2.00000
    158     -15.2598      2.00000
    159     -15.2557      2.00000
    160     -15.2454      2.00000
    161     -15.2135      2.00000
    162     -15.2116      2.00000
    163     -15.2099      2.00000
    164     -15.2069      2.00000
    165     -15.2010      2.00000
    166     -15.1961      2.00000
    167     -15.1766      2.00000
    168     -15.1756      2.00000
    169     -15.1687      2.00000
    170     -15.1578      2.00000
    171     -15.1283      2.00000
    172     -15.1272      2.00000
    173     -15.1166      2.00000
    174     -15.1105      2.00000
    175     -15.1040      2.00000
    176     -15.0963      2.00000
    177     -15.0920      2.00000
    178     -15.0840      2.00000
    179     -15.0724      2.00000
    180     -15.0708      2.00000
    181     -15.0653      2.00000
    182     -15.0604      2.00000
    183     -15.0529      2.00000
    184     -15.0471      2.00000
    185     -15.0424      2.00000
    186     -15.0394      2.00000
    187     -15.0371      2.00000
    188     -15.0034      2.00000
    189     -14.9989      2.00000
    190     -14.9743      2.00000
    191     -14.9529      2.00000
    192     -14.9467      2.00000
    193     -14.9052      2.00000
    194     -14.7884      2.00000
    195     -14.7761      2.00000
    196     -14.6651      2.00000
    197     -14.6349      2.00000
    198     -14.5920      2.00000
    199      -5.1946      2.00000
    200      -5.1260      2.00000
    201      -5.0848      2.00000
    202      -5.0794      2.00000
    203      -5.0096      2.00000
    204      -5.0020      2.00000
    205      -4.9953      2.00000
    206      -4.9303      2.00000
    207      -4.9260      2.00000
    208      -4.9207      2.00000
    209      -4.9109      2.00000
    210      -4.9056      2.00000
    211      -4.8565      2.00000
    212      -4.8467      2.00000
    213      -4.8223      2.00000
    214      -4.7880      2.00000
    215      -4.7852      2.00000
    216      -4.7367      2.00000
    217      -3.3414      2.00000
    218      -3.2898      2.00000
    219      -3.2471      2.00000
    220      -3.2202      2.00000
    221      -3.1984      2.00000
    222      -3.1949      2.00000
    223      -3.1707      2.00000
    224      -3.0051      2.00000
    225      -2.9835      2.00000
    226      -2.9742      2.00000
    227      -2.9686      2.00000
    228      -2.9579      2.00000
    229      -2.9550      2.00000
    230      -2.9334      2.00000
    231      -2.8988      2.00000
    232      -2.8918      2.00000
    233      -2.8765      2.00000
    234      -2.8694      2.00000
    235      -2.8626      2.00000
    236      -2.8553      2.00000
    237      -2.8467      2.00000
    238      -2.8259      2.00000
    239      -2.8175      2.00000
    240      -2.8010      2.00000
    241      -2.7945      2.00000
    242      -2.7835      2.00000
    243      -2.7338      2.00000
    244      -2.6863      2.00000
    245      -2.6590      2.00000
    246      -2.6464      2.00000
    247      -2.6404      2.00000
    248      -2.6182      2.00000
    249      -2.6115      2.00000
    250      -2.6060      2.00000
    251      -2.5886      2.00000
    252      -2.5749      2.00000
    253      -2.5617      2.00000
    254      -2.5399      2.00000
    255      -2.4959      2.00000
    256      -2.4811      2.00000
    257      -2.4704      2.00000
    258      -2.4525      2.00000
    259      -2.4456      2.00000
    260      -2.4302      2.00000
    261      -2.4238      2.00000
    262      -2.4178      2.00000
    263      -2.3956      2.00000
    264      -2.3848      2.00000
    265      -2.3688      2.00000
    266      -2.3509      2.00000
    267      -2.3449      2.00000
    268      -2.3311      2.00000
    269      -2.3259      2.00000
    270      -2.3226      2.00000
    271      -2.2829      2.00000
    272      -2.2731      2.00000
    273      -2.2137      2.00000
    274      -2.0365      2.00000
    275      -1.8994      2.00000
    276      -1.7196      2.00000
    277      -1.0616      2.00000
    278      -1.0033      2.00000
    279      -0.9925      2.00000
    280      -0.9828      2.00000
    281      -0.9774      2.00000
    282      -0.9708      2.00000
    283      -0.9533      2.00000
    284      -0.8432      2.00000
    285      -0.8344      2.00000
    286      -0.8228      2.00000
    287      -0.7974      2.00000
    288      -0.7916      2.00000
    289      -0.7775      2.00000
    290      -0.7731      2.00000
    291      -0.7479      2.00000
    292      -0.6905      2.00000
    293      -0.6679      2.00000
    294      -0.6220      2.00000
    295      -0.6135      2.00000
    296      -0.5960      2.00000
    297      -0.5739      2.00000
    298      -0.5701      2.00000
    299      -0.5612      2.00000
    300      -0.5543      2.00000
    301      -0.5502      2.00000
    302      -0.5333      2.00000
    303      -0.5308      2.00000
    304      -0.4943      2.00000
    305      -0.4866      2.00000
    306      -0.4771      2.00000
    307      -0.4734      2.00000
    308      -0.4729      2.00000
    309      -0.4534      2.00000
    310      -0.4447      2.00000
    311      -0.4387      2.00000
    312      -0.4287      2.00000
    313      -0.4076      2.00000
    314      -0.4003      2.00000
    315      -0.3943      2.00000
    316      -0.3508      2.00000
    317      -0.3427      2.00000
    318      -0.3306      2.00000
    319      -0.3220      2.00000
    320      -0.3162      2.00000
    321      -0.3047      2.00000
    322      -0.3000      2.00000
    323      -0.2842      2.00000
    324      -0.2514      2.00000
    325      -0.2472      2.00000
    326      -0.2435      2.00000
    327      -0.2126      2.00000
    328      -0.1982      2.00000
    329      -0.1944      2.00000
    330      -0.1546      2.00000
    331      -0.1022      2.00000
    332      -0.0913      2.00000
    333      -0.0505      2.00000
    334      -0.0462      2.00000
    335      -0.0410      2.00000
    336      -0.0325      2.00000
    337       0.0259      2.00000
    338       0.0520      2.00000
    339       0.0601      2.00000
    340       0.0986      2.00000
    341       0.1103      2.00000
    342       0.1150      2.00000
    343       0.1488      2.00000
    344       0.1535      2.00000
    345       0.1640      2.00000
    346       0.1673      2.00000
    347       0.1758      2.00000
    348       0.1897      2.00000
    349       0.2112      2.00000
    350       0.2147      2.00000
    351       0.2214      2.00000
    352       0.2310      2.00000
    353       0.2694      2.00000
    354       0.3096      2.00000
    355       0.3192      2.00000
    356       0.3357      2.00000
    357       0.3374      2.00000
    358       0.4221      2.00000
    359       0.4300      2.00000
    360       0.4562      2.00000
    361       0.4859      2.00000
    362       0.4876      2.00000
    363       0.5044      2.00000
    364       0.5090      2.00000
    365       0.5193      2.00000
    366       0.5647      2.00000
    367       0.8342      2.00000
    368       0.8826      2.00000
    369       0.9137      2.00000
    370       0.9356      2.00000
    371       0.9437      2.00000
    372       0.9646      2.00000
    373       0.9995      2.00000
    374       1.0426      2.00000
    375       1.0510      2.00000
    376       1.0896      2.00000
    377       1.0940      2.00000
    378       1.1008      2.00000
    379       1.1352      2.00000
    380       1.1405      2.00000
    381       1.1592      2.00000
    382       1.1789      2.00000
    383       1.1831      2.00000
    384       1.1922      2.00000
    385       1.1951      2.00000
    386       1.2077      2.00000
    387       1.2225      2.00000
    388       1.2355      2.00000
    389       1.2432      2.00000
    390       1.2579      2.00000
    391       1.2621      2.00000
    392       1.2711      2.00000
    393       1.2861      2.00000
    394       1.2930      2.00000
    395       1.3010      2.00000
    396       1.3218      2.00000
    397       1.3423      2.00000
    398       1.3476      2.00000
    399       1.3521      2.00000
    400       1.3630      2.00000
    401       1.3803      2.00000
    402       1.3893      2.00000
    403       1.4103      2.00000
    404       1.4154      2.00000
    405       1.4393      2.00000
    406       1.4490      2.00000
    407       1.4676      2.00000
    408       1.4781      2.00000
    409       1.4859      2.00000
    410       1.4912      2.00000
    411       1.5064      2.00000
    412       1.5263      2.00000
    413       1.5383      2.00000
    414       1.5459      2.00000
    415       1.5524      2.00000
    416       1.5656      2.00000
    417       1.5775      2.00000
    418       1.5898      2.00000
    419       1.5929      2.00000
    420       1.6080      2.00000
    421       1.6125      2.00000
    422       1.6278      2.00000
    423       1.6349      2.00000
    424       1.6626      2.00000
    425       1.6716      2.00000
    426       1.7391      2.00000
    427       1.7686      2.00000
    428       1.7750      2.00000
    429       1.7919      2.00000
    430       1.7987      2.00000
    431       1.8018      2.00000
    432       1.8220      2.00000
    433       7.6670      0.00000
    434       8.0879      0.00000
    435       8.1175      0.00000
    436       8.1593      0.00000
    437       8.2605      0.00000
    438       8.4121      0.00000
    439       8.4364      0.00000
    440       8.4627      0.00000
    441       8.4715      0.00000
    442       8.4829      0.00000
    443       8.5059      0.00000
    444       8.5547      0.00000
    445       8.5629      0.00000
    446       8.6081      0.00000
    447       8.6270      0.00000
    448       8.6615      0.00000
    449       8.6696      0.00000
    450       8.7511      0.00000
    451       8.7655      0.00000
    452       8.7970      0.00000
    453       8.8318      0.00000
    454       8.8566      0.00000
    455       8.8716      0.00000
    456       8.8785      0.00000
    457       8.8875      0.00000
    458       8.8995      0.00000
    459       8.9189      0.00000
    460       8.9340      0.00000
    461       8.9483      0.00000
    462       8.9767      0.00000
    463       8.9907      0.00000
    464       8.9944      0.00000
    465       9.0172      0.00000
    466       9.0637      0.00000
    467       9.0761      0.00000
    468       9.0919      0.00000
    469       9.1247      0.00000
    470       9.1319      0.00000
    471       9.1420      0.00000
    472       9.1579      0.00000
    473       9.1738      0.00000
    474       9.1855      0.00000
    475       9.2061      0.00000
    476       9.2175      0.00000
    477       9.2404      0.00000
    478       9.2475      0.00000
    479       9.2679      0.00000
    480       9.2822      0.00000
    481       9.2902      0.00000
    482       9.3124      0.00000
    483       9.3287      0.00000
    484       9.3441      0.00000
    485       9.3545      0.00000
    486       9.3594      0.00000
    487       9.3634      0.00000
    488       9.3799      0.00000
    489       9.3828      0.00000
    490       9.3955      0.00000
    491       9.4109      0.00000
    492       9.4162      0.00000
    493       9.4256      0.00000
    494       9.4360      0.00000
    495       9.4455      0.00000
    496       9.4579      0.00000
    497       9.4610      0.00000
    498       9.4694      0.00000
    499       9.4717      0.00000
    500       9.4840      0.00000
    501       9.4984      0.00000
    502       9.5067      0.00000
    503       9.5113      0.00000
    504       9.5438      0.00000
    505       9.5661      0.00000
    506       9.5754      0.00000
    507       9.5885      0.00000
    508       9.6023      0.00000
    509       9.6407      0.00000
    510       9.6497      0.00000
    511       9.6669      0.00000
    512       9.6923      0.00000
    513       9.7155      0.00000
    514       9.7164      0.00000
    515       9.7420      0.00000
    516       9.7474      0.00000
    517       9.7597      0.00000
    518       9.7847      0.00000
    519       9.8181      0.00000
    520       9.8335      0.00000
    521       9.8392      0.00000
    522       9.8548      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.335
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.049  -0.062  -0.026   0.065  10.335   0.034  -0.087 -12.291
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.255   0.147  -0.042   0.112   0.065
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.036
 -0.097  -0.091   2.214  -0.047  -0.038   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.038   0.103   2.247  -0.028   0.073   0.293
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.293  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16829.36491-16857.90092-15861.52179    21.35911   -29.76699    42.25931
  Hartree  5619.84519  5605.69557  6058.10401    10.78563   -17.91404     5.66481
  E(xc)   -4053.08164 -4053.23225 -4048.51499     0.06753    -0.02293     0.26980
  Local   -2050.23202 -2014.78292 -3380.91001   -31.14743    47.74063   -31.18703
  n-local -2179.96456 -2180.92861 -2195.74373    -0.13209    -0.28290    -0.69997
  augment  1163.81316  1164.40806  1164.29279    -0.00250     0.03043    -0.98851
  Kinetic 15122.80490 15133.72939 15059.39230    -0.37745     0.24597   -15.40709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.21876   -44.05056   -45.94030     0.55279     0.03018    -0.08868
  in kB     -46.17395   -43.07586   -44.92378     0.54056     0.02951    -0.08672
  external pressure =      -44.72 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
 -----------------------------------------------------------------------------------------------
   0.874E+02 0.365E+01 0.104E+03   -.103E+03 0.683E+01 -.132E+03   0.157E+02 -.105E+02 0.274E+02   -.296E-03 -.458E-04 0.165E-03
   0.810E+02 -.159E+01 0.950E+02   -.958E+02 0.128E+02 -.123E+03   0.148E+02 -.112E+02 0.281E+02   0.687E-03 0.100E-03 -.468E-03
   0.897E+02 0.489E+01 0.112E+03   -.106E+03 0.481E+01 -.139E+03   0.167E+02 -.970E+01 0.273E+02   0.249E-03 -.619E-04 -.200E-03
   -.861E+02 -.433E+01 -.113E+03   0.101E+03 -.636E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   0.792E-03 0.770E-03 0.565E-04
   -.822E+02 0.220E+01 -.940E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.713E-04 0.249E-03 -.161E-03
   -.839E+02 0.325E+00 -.995E+02   0.993E+02 -.112E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.853E-03 -.109E-03 0.145E-03
   -.466E+02 0.773E+02 0.106E+03   0.470E+02 -.973E+02 -.133E+03   -.386E+00 0.199E+02 0.270E+02   0.238E-02 -.110E-02 0.106E-02
   -.388E+02 0.740E+02 0.866E+02   0.364E+02 -.931E+02 -.114E+03   0.238E+01 0.191E+02 0.273E+02   0.205E-03 -.616E-03 -.270E-03
   -.488E+02 0.766E+02 0.111E+03   0.489E+02 -.962E+02 -.138E+03   -.161E+00 0.196E+02 0.271E+02   0.756E-03 -.196E-03 0.210E-03
   0.450E+02 -.784E+02 -.116E+03   -.462E+02 0.986E+02 0.143E+03   0.115E+01 -.202E+02 -.270E+02   0.138E-03 0.734E-04 0.306E-03
   0.390E+02 -.742E+02 -.935E+02   -.368E+02 0.932E+02 0.121E+03   -.223E+01 -.190E+02 -.277E+02   -.192E-03 0.743E-03 -.202E-03
   0.420E+02 -.754E+02 -.952E+02   -.404E+02 0.948E+02 0.122E+03   -.161E+01 -.194E+02 -.271E+02   -.764E-03 0.670E-03 -.260E-03
   -.397E+02 -.789E+02 0.106E+03   0.562E+02 0.889E+02 -.134E+03   -.166E+02 -.997E+01 0.272E+02   -.529E-03 0.283E-02 0.113E-02
   -.433E+02 -.691E+02 0.839E+02   0.608E+02 0.765E+02 -.111E+03   -.175E+02 -.732E+01 0.272E+02   -.293E-05 0.431E-03 0.209E-03
   -.406E+02 -.799E+02 0.111E+03   0.573E+02 0.897E+02 -.138E+03   -.167E+02 -.984E+01 0.272E+02   -.407E-03 0.731E-03 0.481E-03
   0.384E+02 0.796E+02 -.115E+03   -.547E+02 -.901E+02 0.143E+03   0.163E+02 0.105E+02 -.273E+02   -.549E-04 -.680E-03 -.522E-03
   0.428E+02 0.702E+02 -.940E+02   -.601E+02 -.776E+02 0.122E+03   0.173E+02 0.744E+01 -.278E+02   0.217E-03 -.763E-03 -.748E-03
   0.430E+02 0.732E+02 -.944E+02   -.604E+02 -.814E+02 0.122E+03   0.174E+02 0.822E+01 -.272E+02   0.159E-03 -.144E-02 -.382E-03
   -.851E+02 0.224E+01 0.950E+02   0.103E+03 -.118E+02 -.121E+03   -.181E+02 0.958E+01 0.261E+02   0.443E-04 -.948E-04 0.411E-03
   -.106E+03 -.787E+01 0.103E+03   0.125E+03 -.708E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.771E-03 0.215E-03 0.968E-04
   -.978E+02 -.555E+01 0.105E+03   0.117E+03 -.300E+01 -.132E+03   -.187E+02 0.854E+01 0.265E+02   -.358E-03 -.652E-03 -.225E-03
   0.870E+02 -.120E+00 -.104E+03   -.105E+03 0.978E+01 0.130E+03   0.180E+02 -.965E+01 -.264E+02   0.127E-02 0.111E-02 0.688E-03
   0.106E+03 0.852E+01 -.107E+03   -.125E+03 -.357E+00 0.133E+03   0.192E+02 -.817E+01 -.263E+02   -.103E-02 -.778E-03 -.400E-03
   0.909E+02 0.157E+01 -.958E+02   -.108E+03 0.861E+01 0.123E+03   0.171E+02 -.102E+02 -.271E+02   0.287E-03 0.188E-03 -.115E-03
   0.429E+02 -.733E+02 0.955E+02   -.424E+02 0.923E+02 -.123E+03   -.572E+00 -.190E+02 0.278E+02   0.193E-03 -.733E-03 0.547E-03
   0.594E+02 -.866E+02 0.104E+03   -.612E+02 0.107E+03 -.130E+03   0.183E+01 -.203E+02 0.265E+02   0.983E-03 -.649E-03 -.250E-03
   0.536E+02 -.807E+02 0.105E+03   -.547E+02 0.101E+03 -.132E+03   0.111E+01 -.200E+02 0.268E+02   0.360E-03 -.435E-03 -.318E-03
   -.454E+02 0.738E+02 -.102E+03   0.453E+02 -.932E+02 0.130E+03   0.890E-01 0.194E+02 -.275E+02   -.177E-02 0.156E-02 0.813E-03
   -.596E+02 0.866E+02 -.106E+03   0.612E+02 -.107E+03 0.133E+03   -.162E+01 0.203E+02 -.266E+02   -.537E-03 0.692E-03 0.110E-03
   -.469E+02 0.767E+02 -.965E+02   0.465E+02 -.964E+02 0.124E+03   0.405E+00 0.197E+02 -.273E+02   -.660E-03 0.550E-03 0.117E-03
   0.429E+02 0.779E+02 0.948E+02   -.603E+02 -.875E+02 -.122E+03   0.174E+02 0.957E+01 0.274E+02   -.229E-03 0.495E-03 -.418E-03
   0.457E+02 0.962E+02 0.104E+03   -.625E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.356E-03 0.683E-03 -.459E-03
   0.440E+02 0.880E+02 0.105E+03   -.610E+02 -.991E+02 -.131E+03   0.170E+02 0.112E+02 0.266E+02   -.266E-03 0.548E-03 -.663E-03
   -.424E+02 -.786E+02 -.101E+03   0.598E+02 0.885E+02 0.128E+03   -.174E+02 -.985E+01 -.272E+02   -.305E-03 -.222E-02 0.109E-02
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   0.513E-03 -.120E-02 0.494E-03
   -.437E+02 -.796E+02 -.965E+02   0.611E+02 0.892E+02 0.124E+03   -.174E+02 -.952E+01 -.272E+02   -.238E-04 -.855E-03 0.380E-03
   -.615E+02 -.282E+02 0.395E+01   0.870E+02 0.481E+02 -.458E+01   -.254E+02 -.198E+02 0.631E+00   -.657E-03 0.752E-03 0.513E-03
   -.658E+02 -.244E+02 -.832E+00   0.919E+02 0.434E+02 -.514E+00   -.261E+02 -.189E+02 0.135E+01   0.318E-03 -.123E-03 -.265E-03
   -.634E+02 -.253E+02 0.101E+02   0.891E+02 0.447E+02 -.106E+02   -.257E+02 -.194E+02 0.473E+00   -.125E-03 0.280E-03 0.839E-04
   0.585E+02 0.312E+02 -.117E+02   -.837E+02 -.514E+02 0.121E+02   0.252E+02 0.202E+02 -.433E+00   -.101E-03 -.469E-04 0.435E-03
   0.641E+02 0.218E+02 0.148E+01   -.899E+02 -.407E+02 -.537E+00   0.258E+02 0.189E+02 -.940E+00   0.559E-04 0.319E-04 -.201E-04
   0.644E+02 0.260E+02 -.277E+00   -.903E+02 -.454E+02 0.110E+01   0.259E+02 0.194E+02 -.822E+00   -.319E-03 0.158E-03 -.163E-03
   0.562E+02 -.446E+02 -.142E+01   -.860E+02 0.570E+02 0.140E+01   0.298E+02 -.124E+02 0.177E-01   -.275E-03 -.687E-05 0.743E-03
   0.515E+02 -.430E+02 -.912E+01   -.807E+02 0.560E+02 0.847E+01   0.293E+02 -.130E+02 0.654E+00   0.188E-03 0.420E-04 0.470E-03
   0.542E+02 -.429E+02 0.798E+01   -.838E+02 0.555E+02 -.818E+01   0.297E+02 -.126E+02 0.206E+00   -.243E-03 -.142E-03 0.213E-03
   -.560E+02 0.461E+02 -.870E+01   0.860E+02 -.582E+02 0.872E+01   -.300E+02 0.121E+02 -.226E-01   -.177E-03 -.595E-04 -.247E-03
   -.513E+02 0.460E+02 0.455E+01   0.806E+02 -.589E+02 -.395E+01   -.293E+02 0.129E+02 -.609E+00   0.880E-04 -.465E-04 -.537E-03
   -.533E+02 0.412E+02 0.481E+01   0.830E+02 -.539E+02 -.447E+01   -.297E+02 0.126E+02 -.342E+00   -.111E-03 -.634E-03 -.638E-03
   0.532E+01 0.664E+02 0.330E+00   -.149E+01 -.985E+02 -.749E+00   -.383E+01 0.321E+02 0.422E+00   -.467E-03 0.213E-04 0.349E-03
   0.157E+02 0.677E+02 -.787E+01   -.121E+02 -.993E+02 0.742E+01   -.356E+01 0.316E+02 0.446E+00   0.848E-04 -.874E-04 -.395E-04
   0.844E+01 0.671E+02 0.817E+01   -.444E+01 -.990E+02 -.848E+01   -.401E+01 0.320E+02 0.306E+00   0.451E-03 0.168E-03 -.139E-03
   -.384E+01 -.657E+02 -.932E+01   0.145E+00 0.979E+02 0.982E+01   0.369E+01 -.321E+02 -.504E+00   -.716E-03 -.468E-03 0.349E-04
   -.123E+02 -.660E+02 0.401E+01   0.880E+01 0.978E+02 -.323E+01   0.350E+01 -.318E+02 -.780E+00   0.280E-03 0.305E-03 -.161E-03
   -.109E+02 -.680E+02 0.406E+01   0.691E+01 0.999E+02 -.368E+01   0.404E+01 -.319E+02 -.377E+00   0.648E-03 -.155E-04 0.179E-03
   -.871E+02 0.139E+02 -.862E+01   0.116E+03 0.711E+00 0.101E+02   -.285E+02 -.146E+02 -.144E+01   0.393E-03 0.105E-03 -.810E-03
   -.858E+02 0.113E+02 -.205E+02   0.114E+03 0.339E+01 0.232E+02   -.285E+02 -.147E+02 -.272E+01   -.123E-03 -.434E-06 0.742E-03
   -.848E+02 0.120E+02 0.419E+01   0.113E+03 0.293E+01 -.392E+01   -.283E+02 -.149E+02 -.271E+00   -.249E-04 0.350E-03 -.648E-03
   0.895E+02 -.153E+02 0.264E+01   -.118E+03 0.100E+01 -.470E+01   0.287E+02 0.143E+02 0.206E+01   0.165E-03 -.589E-03 0.888E-03
   0.885E+02 -.125E+02 0.148E+02   -.117E+03 -.215E+01 -.170E+02   0.287E+02 0.147E+02 0.225E+01   0.293E-03 0.286E-03 -.351E-03
   0.847E+02 -.110E+02 0.138E+02   -.113E+03 -.403E+01 -.157E+02   0.283E+02 0.150E+02 0.192E+01   -.214E-03 0.141E-03 0.117E-02
   0.344E+02 -.751E+02 0.493E+01   -.616E+02 0.917E+02 -.545E+01   0.273E+02 -.166E+02 0.510E+00   -.907E-04 -.233E-03 -.243E-02
   0.323E+02 -.837E+02 -.132E+02   -.594E+02 0.101E+03 0.150E+02   0.271E+02 -.177E+02 -.174E+01   -.959E-04 0.332E-03 -.848E-03
   0.327E+02 -.791E+02 0.767E+01   -.597E+02 0.961E+02 -.785E+01   0.271E+02 -.170E+02 0.171E+00   0.478E-04 -.615E-05 -.828E-03
   -.351E+02 0.717E+02 -.171E+02   0.624E+02 -.879E+02 0.183E+02   -.273E+02 0.162E+02 -.118E+01   -.610E-04 -.357E-03 0.631E-03
   -.340E+02 0.825E+02 0.120E+02   0.610E+02 -.100E+03 -.139E+02   -.270E+02 0.176E+02 0.193E+01   0.364E-03 -.846E-04 0.850E-03
   -.323E+02 0.810E+02 0.689E+01   0.595E+02 -.983E+02 -.787E+01   -.272E+02 0.173E+02 0.984E+00   -.583E-03 -.960E-04 0.955E-03
   0.477E+02 0.669E+02 -.150E+01   -.485E+02 -.988E+02 0.152E+01   0.765E+00 0.319E+02 -.301E-01   0.155E-03 0.318E-03 -.221E-02
   0.560E+02 0.737E+02 -.153E+02   -.578E+02 -.106E+03 0.173E+02   0.176E+01 0.324E+02 -.199E+01   -.126E-03 -.114E-03 -.574E-03
   0.523E+02 0.677E+02 0.606E+01   -.536E+02 -.997E+02 -.600E+01   0.123E+01 0.319E+02 -.640E-01   -.760E-04 -.584E-04 -.962E-03
   -.436E+02 -.666E+02 -.573E+01   0.441E+02 0.984E+02 0.592E+01   -.430E+00 -.317E+02 -.191E+00   -.143E-03 0.882E-04 0.603E-03
   -.542E+02 -.710E+02 0.127E+02   0.558E+02 0.103E+03 -.148E+02   -.166E+01 -.322E+02 0.211E+01   -.339E-04 -.227E-03 0.299E-03
   -.539E+02 -.703E+02 0.985E+01   0.552E+02 0.103E+03 -.112E+02   -.132E+01 -.322E+02 0.135E+01   -.179E-04 -.204E-03 0.847E-03
   0.140E+02 0.101E+01 0.433E+02   -.232E+02 -.161E+01 -.752E+02   0.916E+01 0.594E+00 0.320E+02   0.223E-03 -.538E-04 0.244E-02
   -.292E+01 -.464E+00 -.509E+02   0.429E+01 0.588E+00 0.827E+02   -.137E+01 -.126E+00 -.319E+02   -.133E-03 -.422E-05 -.633E-03
   -.351E+00 -.112E+00 0.320E+02   0.230E+00 0.162E+00 -.649E+02   0.123E+00 -.501E-01 0.329E+02   0.105E-03 -.863E-04 0.223E-02
   -.301E+02 -.353E+01 -.429E+02   0.480E+02 0.482E+01 0.709E+02   -.179E+02 -.129E+01 -.280E+02   0.161E-02 0.288E-03 0.246E-02
   0.537E-01 0.949E-01 0.465E+02   -.177E+00 -.926E-01 -.789E+02   0.124E+00 -.279E-02 0.324E+02   -.359E-04 -.928E-04 -.332E-02
   0.130E+01 0.253E+00 0.371E+02   -.233E+01 -.303E+00 -.693E+02   0.103E+01 0.477E-01 0.322E+02   -.889E-04 0.892E-04 -.379E-02
   0.101E+03 0.488E+02 0.532E+01   -.991E+02 -.491E+02 -.541E+01   -.202E+01 0.338E+00 0.963E-01   0.583E-04 0.189E-03 0.385E-03
   0.108E+03 0.496E+02 -.241E+02   -.106E+03 -.507E+02 0.241E+02   -.187E+01 0.108E+01 0.316E-01   -.169E-04 -.313E-04 0.918E-04
   0.106E+03 0.494E+02 0.161E+02   -.104E+03 -.500E+02 -.159E+02   -.200E+01 0.615E+00 -.174E+00   0.208E-03 0.225E-03 0.231E-03
   -.954E+02 -.528E+02 -.192E+02   0.934E+02 0.527E+02 0.193E+02   0.200E+01 0.329E-01 -.120E+00   0.276E-03 0.277E-03 0.475E-03
   -.109E+03 -.525E+02 0.210E+02   0.107E+03 0.535E+02 -.208E+02   0.186E+01 -.100E+01 -.151E+00   0.770E-04 0.299E-03 -.595E-03
   -.106E+03 -.480E+02 0.104E+02   0.104E+03 0.488E+02 -.104E+02   0.194E+01 -.786E+00 0.410E-02   0.315E-03 0.493E-03 -.288E-03
   -.867E+02 0.691E+02 0.519E+01   0.863E+02 -.670E+02 -.521E+01   0.429E+00 -.206E+01 0.226E-01   -.331E-03 -.122E-03 -.995E-05
   -.100E+03 0.689E+02 -.282E+02   0.100E+03 -.668E+02 0.281E+02   0.513E-02 -.208E+01 0.967E-01   -.803E-04 -.414E-04 -.248E-03
   -.936E+02 0.684E+02 0.153E+02   0.932E+02 -.664E+02 -.152E+02   0.409E+00 -.205E+01 -.160E+00   -.394E-03 0.479E-04 -.861E-04
   0.874E+02 -.693E+02 -.221E+02   -.867E+02 0.672E+02 0.217E+02   -.659E+00 0.211E+01 0.351E+00   -.359E-03 0.180E-03 0.761E-03
   0.976E+02 -.703E+02 0.220E+02   -.975E+02 0.681E+02 -.218E+02   -.232E-01 0.216E+01 -.165E+00   -.392E-03 0.649E-04 -.311E-03
   0.974E+02 -.672E+02 0.131E+02   -.970E+02 0.652E+02 -.131E+02   -.321E+00 0.200E+01 -.552E-01   -.493E-03 0.611E-04 -.330E-03
   -.980E+01 -.112E+03 0.552E+01   0.840E+01 0.110E+03 -.577E+01   0.140E+01 0.149E+01 0.255E+00   0.139E-03 -.344E-03 -.652E-04
   -.136E+02 -.119E+03 -.262E+02   0.117E+02 0.118E+03 0.261E+02   0.186E+01 0.107E+01 0.117E+00   0.111E-03 0.160E-04 -.292E-03
   -.105E+02 -.117E+03 0.151E+02   0.897E+01 0.116E+03 -.150E+02   0.153E+01 0.143E+01 -.127E+00   0.177E-03 -.290E-03 -.162E-05
   0.756E+01 0.109E+03 -.183E+02   -.626E+01 -.108E+03 0.186E+02   -.130E+01 -.166E+01 -.335E+00   0.184E-03 -.226E-03 0.692E-03
   0.102E+02 0.121E+03 0.219E+02   -.835E+01 -.120E+03 -.218E+02   -.183E+01 -.112E+01 -.179E+00   0.241E-03 -.834E-04 -.315E-03
   0.113E+02 0.116E+03 0.120E+02   -.971E+01 -.115E+03 -.119E+02   -.163E+01 -.127E+01 -.862E-01   0.297E-03 -.504E-03 -.349E-03
   0.126E+02 0.545E+01 -.674E+02   -.123E+02 -.527E+01 0.676E+02   -.329E+00 -.180E+00 -.188E+00   -.309E-03 -.384E-04 0.123E-04
   -.907E+00 0.289E-01 -.335E+02   0.898E+00 -.151E-01 0.340E+02   0.112E-01 -.109E-01 -.452E+00   -.582E-04 -.138E-04 -.138E-03
   -.195E+01 -.478E+00 -.470E+02   0.193E+01 0.551E+00 0.472E+02   0.234E-01 -.760E-01 -.254E+00   -.143E-03 0.311E-03 0.343E-03
   0.328E+01 0.244E+01 0.289E+02   -.323E+01 -.259E+01 -.293E+02   -.485E-01 0.142E+00 0.459E+00   -.117E-03 0.331E-04 0.697E-04
   0.582E+00 -.259E+00 0.644E+02   -.580E+00 0.246E+00 -.646E+02   -.356E-02 0.122E-01 0.128E+00   -.149E-03 -.352E-03 -.191E-03
   -.633E+01 -.408E+01 0.548E+02   0.615E+01 0.399E+01 -.551E+02   0.175E+00 0.961E-01 0.295E+00   0.520E-04 -.204E-03 0.515E-04
   0.402E+01 0.694E+01 -.571E+02   -.394E+01 -.694E+01 0.573E+02   -.794E-01 0.281E-02 -.193E+00   0.129E-03 0.174E-03 0.165E-03
   0.850E+00 0.455E+01 -.502E+02   -.865E+00 -.451E+01 0.502E+02   0.185E-01 -.312E-01 -.291E-01   0.408E-04 0.272E-03 0.228E-04
   -.404E+00 0.114E+01 -.430E+02   0.391E+00 -.110E+01 0.432E+02   0.121E-01 -.419E-01 -.167E+00   0.388E-04 0.142E-03 -.350E-03
   -.683E+01 -.580E+01 0.422E+02   0.665E+01 0.585E+01 -.425E+02   0.175E+00 -.594E-01 0.257E+00   -.530E-04 -.271E-03 0.436E-03
   0.190E+01 -.121E+01 0.468E+02   -.186E+01 0.115E+01 -.468E+02   -.413E-01 0.566E-01 -.417E-01   -.204E-03 -.330E-03 -.228E-04
   -.167E+01 -.291E+01 0.596E+02   0.165E+01 0.290E+01 -.597E+02   0.157E-01 0.130E-01 0.149E+00   -.563E-04 -.169E-03 -.491E-03
   0.831E+01 0.405E+02 -.197E+01   -.923E+01 -.399E+02 0.194E+01   0.927E+00 -.601E+00 0.272E-01   0.243E-03 0.319E-03 0.159E-03
   0.979E+01 0.383E+02 -.816E+01   -.110E+02 -.375E+02 0.805E+01   0.117E+01 -.794E+00 0.110E+00   -.515E-04 -.150E-03 -.392E-04
   0.967E+01 0.410E+02 0.670E+01   -.108E+02 -.403E+02 -.653E+01   0.109E+01 -.680E+00 -.170E+00   0.185E-03 0.210E-03 -.267E-03
   -.726E+01 -.388E+02 -.398E+01   0.808E+01 0.383E+02 0.418E+01   -.818E+00 0.496E+00 -.205E+00   0.452E-04 -.333E-04 0.372E-03
   -.871E+01 -.396E+02 0.638E+01   0.977E+01 0.388E+02 -.625E+01   -.105E+01 0.793E+00 -.134E+00   0.297E-03 0.258E-03 -.167E-03
   -.986E+01 -.395E+02 0.552E+01   0.109E+02 0.389E+02 -.545E+01   -.104E+01 0.664E+00 -.705E-01   0.224E-03 -.132E-03 0.232E-03
   -.385E+02 -.109E+02 0.258E+01   0.385E+02 0.960E+01 -.247E+01   -.715E-03 0.126E+01 -.120E+00   -.779E-04 0.169E-03 0.103E-03
   -.403E+02 -.143E+02 -.854E+01   0.401E+02 0.130E+02 0.843E+01   0.213E+00 0.128E+01 0.105E+00   -.148E-04 0.106E-03 -.343E-03
   -.405E+02 -.115E+02 0.741E+01   0.404E+02 0.102E+02 -.724E+01   0.577E-01 0.132E+01 -.168E+00   -.695E-04 0.110E-03 -.126E-03
   0.361E+02 0.108E+02 -.107E+02   -.362E+02 -.937E+01 0.105E+02   0.111E+00 -.140E+01 0.138E+00   -.674E-05 -.214E-03 0.477E-03
   0.390E+02 0.116E+02 0.565E+01   -.388E+02 -.103E+02 -.549E+01   -.159E+00 -.135E+01 -.162E+00   0.250E-03 0.179E-04 0.905E-04
   0.408E+02 0.129E+02 0.471E+01   -.407E+02 -.118E+02 -.460E+01   -.128E+00 -.117E+01 -.107E+00   -.314E-03 0.682E-04 0.232E-04
   0.310E+02 -.296E+02 0.104E+01   -.298E+02 0.301E+02 -.917E+00   -.116E+01 -.585E+00 -.128E+00   -.182E-03 0.190E-03 0.278E-03
   0.310E+02 -.280E+02 -.100E+02   -.298E+02 0.284E+02 0.998E+01   -.119E+01 -.400E+00 0.454E-01   0.115E-03 -.223E-03 0.124E-03
   0.310E+02 -.291E+02 0.681E+01   -.298E+02 0.298E+02 -.668E+01   -.118E+01 -.609E+00 -.131E+00   -.129E-03 -.102E-03 0.278E-04
   -.295E+02 0.303E+02 -.835E+01   0.283E+02 -.310E+02 0.818E+01   0.116E+01 0.710E+00 0.163E+00   -.128E-03 -.827E-04 -.132E-03
   -.303E+02 0.280E+02 0.600E+01   0.290E+02 -.286E+02 -.584E+01   0.127E+01 0.534E+00 -.162E+00   -.306E-04 -.881E-04 -.380E-03
   -.307E+02 0.289E+02 0.585E+01   0.296E+02 -.294E+02 -.573E+01   0.105E+01 0.456E+00 -.123E+00   0.386E-05 -.419E-03 -.237E-03
   0.277E+02 0.751E+00 0.601E+02   -.319E+02 -.107E+01 -.666E+02   0.425E+01 0.322E+00 0.653E+01   0.137E-03 0.237E-04 0.178E-03
   -.267E+00 0.416E-04 -.696E+02   0.295E+00 -.278E-03 0.774E+02   -.271E-01 -.509E-05 -.789E+01   0.905E-06 -.271E-05 -.281E-03
   -.154E+01 -.277E-01 -.710E+02   0.177E+01 0.358E-01 0.788E+02   -.236E+00 -.741E-02 -.784E+01   0.808E-05 -.695E-06 -.302E-03
   -.153E+02 -.809E+00 -.685E+02   0.175E+02 0.958E+00 0.760E+02   -.217E+01 -.148E+00 -.747E+01   0.241E-04 0.101E-04 0.193E-03
   0.195E+01 0.251E-01 0.677E+02   -.228E+01 -.456E-01 -.756E+02   0.325E+00 0.201E-01 0.784E+01   0.901E-05 -.906E-06 -.137E-03
   -.342E+00 0.692E-01 -.757E+02   0.369E+00 -.819E-01 0.836E+02   -.260E-01 0.128E-01 -.786E+01   0.116E-04 -.348E-05 0.193E-03
 -----------------------------------------------------------------------------------------------
   0.645E+01 0.286E+00 -.518E+02   0.480E-12 -.308E-12 0.426E-13   -.645E+01 -.289E+00 0.518E+02   0.318E-02 -.269E-03 -.335E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93460      0.73208      0.42416        -0.001783     -0.001120      0.001164
      2.97437      0.74985      7.31193         0.004088      0.000704     -0.002224
      2.87331      0.69830     14.27576        -0.000541     -0.001473     -0.000278
      1.83718      7.53197      6.45076         0.003132      0.002222     -0.000301
      1.80396      7.51618     13.35863        -0.000231      0.000306     -0.000107
      1.83874      7.53082     20.26794         0.003722      0.000420     -0.000906
      7.54320      2.10179      0.46896         0.011450     -0.006159      0.004394
      7.41556      2.18542      7.34731        -0.000620     -0.002360      0.000140
      7.52675      2.12181     14.28342         0.004916     -0.002760      0.000259
     -2.79580      6.19292      6.38389         0.000281      0.001763      0.000826
     -2.64220      6.08887     13.35551        -0.002024      0.003817     -0.000813
     -2.66410      6.11046     20.24492        -0.004950      0.004653     -0.001087
      3.94650      5.45633      0.47162        -0.001918      0.015060      0.004745
      3.94420      5.30722      7.35778         0.000153      0.002879      0.001519
      3.94632      5.45233     14.28516        -0.000208      0.005032      0.002185
      0.84453      2.78975      6.38809         0.000299     -0.002462     -0.000989
      0.83498      2.94070     13.35401         0.001945     -0.005356     -0.002177
      0.83857      2.91648     20.24186        -0.000830     -0.006310     -0.002317
      2.00405      7.60454      3.95147         0.000902      0.002532      0.001615
      1.99513      7.62782     10.86697         0.002119      0.001081     -0.000426
      1.99923      7.62695     17.77062        -0.005288     -0.004237     -0.001808
      2.81922      0.68241      2.92501         0.009036      0.007929      0.003373
      2.75057      0.62900      9.80584        -0.006582     -0.004292     -0.003363
      2.86767      0.70341     16.77894         0.001954      0.000764     -0.000438
     -2.71675      6.11788      3.88217         0.001133     -0.001711      0.001246
     -2.81533      6.17826     10.86157         0.005078     -0.003191     -0.001525
     -2.77448      6.14854     17.74690         0.003796     -0.001811     -0.001574
      7.51836      2.15082      2.97515        -0.008293      0.007657      0.004370
      7.58311      2.10772      9.83886        -0.003563      0.003921      0.000385
      7.50119      2.14016     16.78693        -0.004399      0.002382      0.000488
      0.82667      2.85885      3.88610        -0.000782      0.003923     -0.001459
      0.82627      2.73822     10.86043        -0.001817      0.004195     -0.002645
      0.83448      2.78537     17.74368        -0.000498      0.004897     -0.003478
      3.96012      5.42608      2.97701        -0.000048     -0.010369      0.004255
      3.95134      5.51168      9.84830         0.001623     -0.006790      0.002063
      3.96318      5.42886     16.78829        -0.000328     -0.004654      0.001907
     -0.85016      4.03390      1.69066        -0.001959      0.002540      0.000207
     -0.83121      4.02565      8.58269         0.001284     -0.001030     -0.000757
     -0.84671      4.02829     15.52494        -0.001501      0.000488      0.000945
      5.63649      4.23987      5.16749        -0.000442      0.000353      0.001546
      5.61801      4.24720     12.10590         0.000326      0.001315      0.001177
      5.63054      4.23739     19.01091        -0.001212      0.001830      0.000211
      1.71366      5.51573      1.72814        -0.000904     -0.000402      0.005380
      1.71194      5.52294      8.61684         0.000673      0.000555      0.002006
      1.71538      5.52809     15.54215        -0.000283     -0.001570      0.002481
      3.07788      2.77138      5.13604         0.000225      0.000110     -0.002764
      3.06661      2.73556     12.08855         0.000389      0.000193     -0.002957
      3.07513      2.76226     18.98433        -0.001052     -0.002414     -0.002920
     -0.86492      6.98892      1.68809        -0.002612      0.000560      0.002349
     -0.87315      6.98555      8.58490         0.001914      0.000225     -0.000453
     -0.85914      6.99116     15.52915         0.001293      0.000313      0.000155
      5.66886      1.28949      5.17895        -0.003643     -0.000269     -0.000230
      5.64568      1.28692     12.10039         0.001589      0.000951     -0.000946
      5.63911      1.27956     19.00774         0.002836      0.001205     -0.000342
      5.03395      1.01825      1.76716         0.003334     -0.000626     -0.006928
      5.01461      1.02208      8.73482        -0.001731      0.001460      0.003173
      5.02491      1.03171     15.54018         0.000714      0.000291     -0.002254
     -0.23961      7.26553      5.07218         0.001679     -0.004081      0.001596
     -0.25611      7.25653     11.96378         0.001223      0.001200     -0.002174
     -0.23301      7.23714     18.89735        -0.001064      0.002981      0.003350
      6.14905      3.81063      1.68357        -0.000780     -0.001723     -0.011491
      6.15863      3.86385      8.70855         0.000169      0.002016     -0.005205
      6.14890      3.82974     15.52123        -0.000715     -0.000082     -0.006828
     -1.36410      4.47901      5.20817        -0.000435     -0.000647      0.004230
     -1.37680      4.42456     11.98089         0.000927     -0.000449      0.007015
     -1.36361      4.42372     18.93139        -0.000357      0.001561      0.008068
      3.17479      3.40702      1.71143         0.001287      0.001626     -0.014525
      3.13518      3.38960      8.73518        -0.001417     -0.001436     -0.002174
      3.16332      3.40967     15.53386         0.000100     -0.000361     -0.005074
      1.60246      4.86462      5.17054        -0.000303     -0.000560      0.002781
      1.63413      4.86474     11.97035         0.000252     -0.000098      0.003146
      1.63067      4.87902     18.90997        -0.000991     -0.001224      0.007385
      0.04387      0.00031      1.79667        -0.011869      0.001195      0.009339
      4.75250      8.27050      8.21766         0.001388     -0.001085     -0.000765
      0.00343     -0.00007     15.71420         0.001953      0.000398      0.005427
      4.70741      8.26924      5.02931         0.009749      0.000171      0.007053
      0.00042     -0.00041     12.47575         0.000904     -0.000562     -0.006551
     -4.75572      8.27347     19.28233         0.000835     -0.002548     -0.008791
      1.20984      2.11970      1.66295         0.001275     -0.002740     -0.000182
      1.16637      2.03545      8.61750        -0.000244     -0.000407     -0.002993
      1.20508      2.08170     15.51377        -0.001647     -0.000590     -0.002847
      3.58498      6.10677      5.21701        -0.003470      0.000568      0.000267
      3.59347      6.23174     12.07654        -0.000771     -0.000843     -0.000270
      3.59754      6.20869     18.98628         0.002664     -0.002971      0.001396
      2.40289      8.26303      1.70058         0.002197     -0.000797      0.000235
      7.17915      0.01068      8.63330         0.000624      0.000150      0.001490
      2.37665      8.26805     15.52000        -0.000116     -0.000128      0.004758
      2.35901      0.01025      5.13753         0.003548     -0.002470      0.004493
     -2.41907      8.27176     12.06290         0.001740     -0.000741      0.001080
     -2.37250      8.26712     18.97252         0.001803     -0.001921     -0.003796
      5.99417      6.16015      1.66993         0.000905     -0.003097      0.000550
      5.94507      6.24389      8.62663        -0.000309      0.000159     -0.000962
     -3.56806      6.19061     15.51667        -0.001694     -0.000164     -0.001675
     -1.21399      2.14181      5.20183        -0.003797     -0.000945     -0.000345
     -1.17576      2.04318     12.07243        -0.001770     -0.000771     -0.001645
     -1.18282      2.05702     18.97891         0.002735      0.001484      0.000812
      0.03482      5.57179      6.88577         0.000202      0.000137      0.001227
      0.00666      5.51774     13.77778         0.001577      0.002871      0.001474
      0.01781      5.52526     20.69316        -0.000363     -0.002428      0.003492
      4.77097      2.74413      6.91763        -0.001884     -0.003271     -0.002321
      4.77010      2.75175     13.80700        -0.001745     -0.000920     -0.002552
      4.76255      2.72571     20.71060        -0.006856     -0.002679     -0.003958
      4.80407      2.76218      3.45425         0.001563      0.003867     -0.004660
      4.79050      2.77067     10.40052         0.002889      0.004882     -0.001285
      4.79010      2.76295     17.27529        -0.000640      0.002288     -0.001938
     -0.02442      5.49998      3.40933         0.001249     -0.001784      0.002630
     -0.00962      5.50917     10.29729        -0.002107     -0.001872      0.001741
     -0.00755      5.50136     17.21617        -0.001264     -0.001099      0.003198
      3.67507      0.24762      1.70359         0.002080      0.000624     -0.000809
      3.66366      0.24636      8.61024        -0.000541     -0.000250      0.000859
      3.67175      0.24878     15.53186         0.001426     -0.001595     -0.000001
      1.12186      8.02953      5.16132         0.000912     -0.000625     -0.000852
      1.09900      8.02608     12.07149         0.001226      0.000621     -0.000331
      1.11473      8.02282     18.98383        -0.000004      0.000141      0.000840
      7.51061      3.04304      1.70422         0.000456      0.000072     -0.001385
      7.50045      3.07000      8.62203        -0.000864      0.000621     -0.001137
      7.50373      3.04984     15.52948         0.000390      0.000608     -0.000622
     -2.73038      5.23829      5.16114         0.000421     -0.000075      0.000629
     -2.72195      5.21360     12.07552         0.000800      0.000379      0.001917
     -2.71374      5.20722     18.98194        -0.000207      0.001529      0.001396
      3.16501      4.97017      1.72389        -0.000838      0.001821     -0.000764
      3.15059      4.94776      8.64426         0.000656     -0.001155      0.000902
      3.16273      4.97300     15.53898        -0.001338      0.000194      0.000911
      1.62146      3.30077      5.14382        -0.000813      0.000117     -0.002141
      1.62394      3.30537     12.06662        -0.000131     -0.000643     -0.000730
      1.62983      3.31829     18.96705        -0.001675     -0.000936     -0.000325
      4.17781      8.22962      4.20741         0.001322     -0.000054      0.005579
     -4.77221      8.27198     13.45440         0.001083     -0.000220     -0.008072
      0.05033      0.00199     20.26215        -0.002533      0.000692     -0.010225
      0.31543      0.01856      2.73706        -0.007304      0.001109      0.009831
      4.71158      8.26793      7.23780        -0.004035     -0.000347      0.000076
     -4.76924      8.27074     16.69227         0.000522      0.000149      0.005128
 -----------------------------------------------------------------------------------
    total drift:                                0.002274     -0.003155     -0.007538


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63707392 eV

  energy  without entropy=     -934.63707392  energy(sigma->0) =     -934.63707392
 
 d Force = 0.2784915E-03[ 0.270E-03, 0.287E-03]  d Energy = 0.2857931E-03-0.730E-05
 d Force =-0.2871982E-01[-0.282E-01,-0.293E-01]  d Ewald  =-0.2872052E-01 0.705E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.21876      0.55279     -0.08868
      0.55279    -44.05056      0.03018
     -0.08868      0.03018    -45.94030
  FORCES: max atom, RMS     0.015906    0.005504
  FORCE total and by dimension    0.063231    0.015060
  Stress total and by dimension   79.254040   47.218756
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.772E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.8301
 eigenvalue spectrum of G is  5.8301


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61310.57 KBytes
  max/ min on nodes  :       5743.13       4783.51

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.13: real time    9.18


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.84: real time    1.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.93: real time    1.94

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.9405680E-04  (-0.2511968E-02)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602999 magnetization 

 Broyden mixing:
  rms(total) = 0.27441E-02    rms(broyden)= 0.27168E-02
  rms(prec ) = 0.27946E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.29659976
  -Hartree energ DENC   =    -17283.66945945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55328544
  PAW double counting   =    101738.45683390  -101734.72645882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60217250
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63716880 eV

  energy without entropy =     -934.63716880  energy(sigma->0) =     -934.63716880


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4178
 total energy-change (2. order) :-0.5602193E-04  (-0.6156210E-04)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8603002 magnetization 

 Broyden mixing:
  rms(total) = 0.13082E-02    rms(broyden)= 0.13020E-02
  rms(prec ) = 0.13752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9136
  0.9136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.29659976
  -Hartree energ DENC   =    -17283.66484516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55293386
  PAW double counting   =    101738.51472848  -101734.78442979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60641483
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63722482 eV

  energy without entropy =     -934.63722482  energy(sigma->0) =     -934.63722482


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.38

 eigenvalue-minimisations  :  4674
 total energy-change (2. order) : 0.4836358E-05  (-0.2032353E-05)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602760 magnetization 

 Broyden mixing:
  rms(total) = 0.83803E-03    rms(broyden)= 0.83733E-03
  rms(prec ) = 0.88543E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6298
  1.0342  2.2254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.29659976
  -Hartree energ DENC   =    -17283.66793044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55311115
  PAW double counting   =    101738.50858587  -101734.77821594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60357324
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63721999 eV

  energy without entropy =     -934.63721999  energy(sigma->0) =     -934.63721999


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.25

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) : 0.1038061E-05  (-0.1107104E-05)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602430 magnetization 

 Broyden mixing:
  rms(total) = 0.22283E-03    rms(broyden)= 0.22237E-03
  rms(prec ) = 0.23446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4110
  2.2035  1.0147  1.0147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.29659976
  -Hartree energ DENC   =    -17283.66976481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55318726
  PAW double counting   =    101738.48549771  -101734.75486850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60207324
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63721895 eV

  energy without entropy =     -934.63721895  energy(sigma->0) =     -934.63721895


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




----------------------------------------- Iteration   12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.46: real time    0.47
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.2229935E-06  ( 0.4080753E-08)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602430 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.29659976
  -Hartree energ DENC   =    -17283.66829200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55309011
  PAW double counting   =    101738.48081761  -101734.75013170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60350537
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63721872 eV

  energy without entropy =     -934.63721872  energy(sigma->0) =     -934.63721872


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




 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 -71.4989       2 -71.4747       3 -71.4846       4 -71.4983       5 -71.4761
       6 -71.4848       7 -71.5215       8 -71.5027       9 -71.4834      10 -71.5385
      11 -71.4680      12 -71.4923      13 -71.5047      14 -71.5289      15 -71.4800
      16 -71.5220      17 -71.4649      18 -71.4988      19 -71.5249      20 -71.4934
      21 -71.4870      22 -71.4929      23 -71.4891      24 -71.4542      25 -71.5119
      26 -71.4876      27 -71.4979      28 -71.4978      29 -71.5018      30 -71.4524
      31 -71.4964      32 -71.4818      33 -71.5030      34 -71.4828      35 -71.5113
      36 -71.4504      37 -71.7365      38 -71.7320      39 -71.7035      40 -71.7572
      41 -71.7284      42 -71.7055      43 -71.7228      44 -71.7509      45 -71.6988
      46 -71.7369      47 -71.7259      48 -71.7114      49 -71.7023      50 -71.7486
      51 -71.6967      52 -71.6958      53 -71.7278      54 -71.7133      55 -71.6969
      56 -71.7095      57 -71.6922      58 -71.6900      59 -71.6951      60 -71.6942
      61 -71.7333      62 -71.7015      63 -71.6923      64 -71.7774      65 -71.6943
      66 -71.6893      67 -71.7167      68 -71.7034      69 -71.6896      70 -71.7530
      71 -71.6890      72 -71.6895      73 -71.2643      74 -71.0285      75 -71.2180
      76 -71.3381      77 -71.0669      78 -71.1101      79 -44.6347      80 -44.6157
      81 -44.6019      82 -44.6961      83 -44.5951      84 -44.6081      85 -44.6806
      86 -44.6020      87 -44.6105      88 -44.7508      89 -44.6136      90 -44.5997
      91 -44.6091      92 -44.6299      93 -44.6022      94 -44.6383      95 -44.5944
      96 -44.6156      97 -44.8549      98 -44.9594      99 -44.9172     100 -44.9823
     101 -44.8279     102 -44.8439     103 -44.8485     104 -44.8435     105 -44.8726
     106 -44.8691     107 -44.8501     108 -44.7727     109 -86.5480     110 -86.5546
     111 -86.5285     112 -86.5557     113 -86.5447     114 -86.5420     115 -86.5671
     116 -86.5537     117 -86.5285     118 -86.5899     119 -86.5402     120 -86.5406
     121 -86.5536     122 -86.5673     123 -86.5270     124 -86.5713     125 -86.5381
     126 -86.5449     127 -36.2316     128 -35.7120     129 -35.7352     130 -36.0880
     131 -35.5912     132 -35.9706
 
 
 
 E-fermi :   2.0977     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0874      2.00000
      2     -36.0649      2.00000
      3     -36.0282      2.00000
      4     -35.9903      2.00000
      5     -35.9893      2.00000
      6     -35.9788      2.00000
      7     -35.9705      2.00000
      8     -35.9689      2.00000
      9     -35.9648      2.00000
     10     -35.9561      2.00000
     11     -35.9434      2.00000
     12     -35.8971      2.00000
     13     -35.8664      2.00000
     14     -35.8237      2.00000
     15     -35.8015      2.00000
     16     -35.7685      2.00000
     17     -35.7619      2.00000
     18     -35.7509      2.00000
     19     -35.7390      2.00000
     20     -35.7377      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7313      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7257      2.00000
     28     -35.7241      2.00000
     29     -35.7186      2.00000
     30     -35.7166      2.00000
     31     -18.3229      2.00000
     32     -18.2989      2.00000
     33     -18.2940      2.00000
     34     -18.2882      2.00000
     35     -18.2720      2.00000
     36     -18.2567      2.00000
     37     -18.2534      2.00000
     38     -18.2495      2.00000
     39     -18.2422      2.00000
     40     -18.2242      2.00000
     41     -18.2166      2.00000
     42     -18.1704      2.00000
     43     -18.1649      2.00000
     44     -18.1593      2.00000
     45     -18.1550      2.00000
     46     -18.1440      2.00000
     47     -18.0726      2.00000
     48     -18.0618      2.00000
     49     -17.5650      2.00000
     50     -17.4486      2.00000
     51     -17.4454      2.00000
     52     -17.3116      2.00000
     53     -17.2905      2.00000
     54     -17.2724      2.00000
     55     -17.2550      2.00000
     56     -17.2513      2.00000
     57     -17.2361      2.00000
     58     -17.2318      2.00000
     59     -17.2249      2.00000
     60     -17.2240      2.00000
     61     -17.2129      2.00000
     62     -17.1865      2.00000
     63     -17.1835      2.00000
     64     -17.1817      2.00000
     65     -17.1781      2.00000
     66     -17.1737      2.00000
     67     -17.1604      2.00000
     68     -17.1433      2.00000
     69     -17.1276      2.00000
     70     -17.1136      2.00000
     71     -17.1092      2.00000
     72     -17.1031      2.00000
     73     -17.0952      2.00000
     74     -17.0859      2.00000
     75     -17.0833      2.00000
     76     -17.0795      2.00000
     77     -17.0749      2.00000
     78     -17.0727      2.00000
     79     -17.0714      2.00000
     80     -17.0578      2.00000
     81     -17.0565      2.00000
     82     -17.0465      2.00000
     83     -17.0402      2.00000
     84     -17.0370      2.00000
     85     -17.0348      2.00000
     86     -17.0289      2.00000
     87     -17.0264      2.00000
     88     -17.0037      2.00000
     89     -16.9895      2.00000
     90     -16.9655      2.00000
     91     -16.9622      2.00000
     92     -16.9550      2.00000
     93     -16.9482      2.00000
     94     -16.9414      2.00000
     95     -16.9354      2.00000
     96     -16.9132      2.00000
     97     -16.9042      2.00000
     98     -16.8993      2.00000
     99     -16.8953      2.00000
    100     -16.8931      2.00000
    101     -16.8898      2.00000
    102     -16.8850      2.00000
    103     -16.8803      2.00000
    104     -16.8757      2.00000
    105     -16.8737      2.00000
    106     -16.8725      2.00000
    107     -16.8687      2.00000
    108     -16.8605      2.00000
    109     -16.8556      2.00000
    110     -16.8541      2.00000
    111     -16.8471      2.00000
    112     -16.8422      2.00000
    113     -16.8376      2.00000
    114     -16.8362      2.00000
    115     -16.8306      2.00000
    116     -16.8097      2.00000
    117     -16.8049      2.00000
    118     -16.7939      2.00000
    119     -16.7877      2.00000
    120     -16.7806      2.00000
    121     -16.7802      2.00000
    122     -16.7386      2.00000
    123     -16.7316      2.00000
    124     -16.7057      2.00000
    125     -16.6948      2.00000
    126     -16.6919      2.00000
    127     -16.6899      2.00000
    128     -16.6886      2.00000
    129     -16.6855      2.00000
    130     -16.6814      2.00000
    131     -16.6464      2.00000
    132     -16.6417      2.00000
    133     -16.6397      2.00000
    134     -16.6315      2.00000
    135     -16.6103      2.00000
    136     -16.6102      2.00000
    137     -16.5991      2.00000
    138     -16.5963      2.00000
    139     -15.5866      2.00000
    140     -15.4469      2.00000
    141     -15.4383      2.00000
    142     -15.4357      2.00000
    143     -15.4258      2.00000
    144     -15.3871      2.00000
    145     -15.3837      2.00000
    146     -15.3780      2.00000
    147     -15.3716      2.00000
    148     -15.3636      2.00000
    149     -15.3540      2.00000
    150     -15.3445      2.00000
    151     -15.3206      2.00000
    152     -15.3170      2.00000
    153     -15.3116      2.00000
    154     -15.3086      2.00000
    155     -15.2622      2.00000
    156     -15.2409      2.00000
    157     -15.2378      2.00000
    158     -15.2350      2.00000
    159     -15.2281      2.00000
    160     -15.2265      2.00000
    161     -15.2196      2.00000
    162     -15.2055      2.00000
    163     -15.2035      2.00000
    164     -15.1916      2.00000
    165     -15.1889      2.00000
    166     -15.1851      2.00000
    167     -15.1816      2.00000
    168     -15.1772      2.00000
    169     -15.1700      2.00000
    170     -15.1676      2.00000
    171     -15.1627      2.00000
    172     -15.1543      2.00000
    173     -15.1433      2.00000
    174     -15.1397      2.00000
    175     -15.1209      2.00000
    176     -15.0944      2.00000
    177     -15.0938      2.00000
    178     -15.0904      2.00000
    179     -15.0874      2.00000
    180     -15.0836      2.00000
    181     -15.0807      2.00000
    182     -15.0558      2.00000
    183     -15.0550      2.00000
    184     -15.0453      2.00000
    185     -15.0406      2.00000
    186     -15.0356      2.00000
    187     -15.0321      2.00000
    188     -15.0158      2.00000
    189     -15.0106      2.00000
    190     -14.9581      2.00000
    191     -14.9503      2.00000
    192     -14.9482      2.00000
    193     -14.9332      2.00000
    194     -14.8056      2.00000
    195     -14.7884      2.00000
    196     -14.6665      2.00000
    197     -14.6370      2.00000
    198     -14.5947      2.00000
    199      -5.3284      2.00000
    200      -5.1806      2.00000
    201      -5.1789      2.00000
    202      -5.0021      2.00000
    203      -4.9982      2.00000
    204      -4.9322      2.00000
    205      -4.9278      2.00000
    206      -4.9112      2.00000
    207      -4.9091      2.00000
    208      -4.9030      2.00000
    209      -4.8962      2.00000
    210      -4.8526      2.00000
    211      -4.8432      2.00000
    212      -4.8284      2.00000
    213      -4.8242      2.00000
    214      -4.8229      2.00000
    215      -4.8125      2.00000
    216      -4.8105      2.00000
    217      -3.2915      2.00000
    218      -3.1302      2.00000
    219      -3.0814      2.00000
    220      -3.0739      2.00000
    221      -3.0415      2.00000
    222      -3.0245      2.00000
    223      -3.0183      2.00000
    224      -3.0150      2.00000
    225      -3.0096      2.00000
    226      -2.9926      2.00000
    227      -2.9892      2.00000
    228      -2.9838      2.00000
    229      -2.9819      2.00000
    230      -2.9792      2.00000
    231      -2.9750      2.00000
    232      -2.9359      2.00000
    233      -2.9309      2.00000
    234      -2.9246      2.00000
    235      -2.8689      2.00000
    236      -2.8598      2.00000
    237      -2.8059      2.00000
    238      -2.7818      2.00000
    239      -2.7733      2.00000
    240      -2.7463      2.00000
    241      -2.7445      2.00000
    242      -2.7262      2.00000
    243      -2.6909      2.00000
    244      -2.6516      2.00000
    245      -2.6448      2.00000
    246      -2.6433      2.00000
    247      -2.6385      2.00000
    248      -2.6299      2.00000
    249      -2.6133      2.00000
    250      -2.6011      2.00000
    251      -2.5734      2.00000
    252      -2.5588      2.00000
    253      -2.5521      2.00000
    254      -2.5475      2.00000
    255      -2.5438      2.00000
    256      -2.5415      2.00000
    257      -2.5052      2.00000
    258      -2.4808      2.00000
    259      -2.4733      2.00000
    260      -2.4683      2.00000
    261      -2.4608      2.00000
    262      -2.4579      2.00000
    263      -2.4429      2.00000
    264      -2.4252      2.00000
    265      -2.4238      2.00000
    266      -2.4192      2.00000
    267      -2.4114      2.00000
    268      -2.4104      2.00000
    269      -2.4043      2.00000
    270      -2.3579      2.00000
    271      -2.3333      2.00000
    272      -2.3304      2.00000
    273      -2.3011      2.00000
    274      -2.0390      2.00000
    275      -1.9025      2.00000
    276      -1.7405      2.00000
    277      -1.1078      2.00000
    278      -1.0911      2.00000
    279      -1.0818      2.00000
    280      -1.0576      2.00000
    281      -1.0431      2.00000
    282      -1.0097      2.00000
    283      -0.8877      2.00000
    284      -0.8734      2.00000
    285      -0.8691      2.00000
    286      -0.8586      2.00000
    287      -0.7942      2.00000
    288      -0.7848      2.00000
    289      -0.7463      2.00000
    290      -0.7358      2.00000
    291      -0.7174      2.00000
    292      -0.6923      2.00000
    293      -0.6870      2.00000
    294      -0.6849      2.00000
    295      -0.6729      2.00000
    296      -0.6656      2.00000
    297      -0.6490      2.00000
    298      -0.6136      2.00000
    299      -0.5308      2.00000
    300      -0.5186      2.00000
    301      -0.5152      2.00000
    302      -0.5055      2.00000
    303      -0.5041      2.00000
    304      -0.4983      2.00000
    305      -0.4938      2.00000
    306      -0.4717      2.00000
    307      -0.4640      2.00000
    308      -0.4616      2.00000
    309      -0.4527      2.00000
    310      -0.4452      2.00000
    311      -0.4356      2.00000
    312      -0.4023      2.00000
    313      -0.3986      2.00000
    314      -0.3903      2.00000
    315      -0.3802      2.00000
    316      -0.3606      2.00000
    317      -0.3516      2.00000
    318      -0.3469      2.00000
    319      -0.3343      2.00000
    320      -0.3240      2.00000
    321      -0.3155      2.00000
    322      -0.2986      2.00000
    323      -0.2956      2.00000
    324      -0.2788      2.00000
    325      -0.2699      2.00000
    326      -0.2618      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0616      2.00000
    330      -0.0579      2.00000
    331       0.0079      2.00000
    332       0.0176      2.00000
    333       0.0392      2.00000
    334       0.0434      2.00000
    335       0.0464      2.00000
    336       0.0493      2.00000
    337       0.0521      2.00000
    338       0.0997      2.00000
    339       0.1047      2.00000
    340       0.1171      2.00000
    341       0.1228      2.00000
    342       0.1295      2.00000
    343       0.1374      2.00000
    344       0.1741      2.00000
    345       0.1838      2.00000
    346       0.1896      2.00000
    347       0.1917      2.00000
    348       0.1965      2.00000
    349       0.2042      2.00000
    350       0.2060      2.00000
    351       0.2389      2.00000
    352       0.2461      2.00000
    353       0.2560      2.00000
    354       0.2627      2.00000
    355       0.2763      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2956      2.00000
    359       0.3755      2.00000
    360       0.3898      2.00000
    361       0.4082      2.00000
    362       0.4131      2.00000
    363       0.4216      2.00000
    364       0.4569      2.00000
    365       0.4720      2.00000
    366       0.6859      2.00000
    367       0.8715      2.00000
    368       0.8950      2.00000
    369       0.9252      2.00000
    370       0.9447      2.00000
    371       0.9503      2.00000
    372       0.9609      2.00000
    373       0.9812      2.00000
    374       0.9912      2.00000
    375       0.9928      2.00000
    376       0.9971      2.00000
    377       1.0263      2.00000
    378       1.0399      2.00000
    379       1.0644      2.00000
    380       1.1282      2.00000
    381       1.1315      2.00000
    382       1.1902      2.00000
    383       1.1973      2.00000
    384       1.2048      2.00000
    385       1.2416      2.00000
    386       1.2422      2.00000
    387       1.2497      2.00000
    388       1.2528      2.00000
    389       1.2566      2.00000
    390       1.2596      2.00000
    391       1.2670      2.00000
    392       1.2704      2.00000
    393       1.2968      2.00000
    394       1.3009      2.00000
    395       1.3075      2.00000
    396       1.3087      2.00000
    397       1.3213      2.00000
    398       1.3399      2.00000
    399       1.3623      2.00000
    400       1.3772      2.00000
    401       1.3837      2.00000
    402       1.3979      2.00000
    403       1.4089      2.00000
    404       1.4271      2.00000
    405       1.4305      2.00000
    406       1.4433      2.00000
    407       1.4576      2.00000
    408       1.4852      2.00000
    409       1.4906      2.00000
    410       1.5311      2.00000
    411       1.5382      2.00000
    412       1.5399      2.00000
    413       1.5692      2.00000
    414       1.5703      2.00000
    415       1.6324      2.00000
    416       1.6356      2.00000
    417       1.6459      2.00000
    418       1.6542      2.00000
    419       1.6587      2.00000
    420       1.6804      2.00000
    421       1.6880      2.00000
    422       1.6883      2.00000
    423       1.6986      2.00000
    424       1.7088      2.00000
    425       1.7178      2.00000
    426       1.7280      2.00000
    427       1.7371      2.00000
    428       1.7442      2.00000
    429       1.7676      2.00000
    430       1.7835      2.00000
    431       1.8019      2.00000
    432       1.8070      2.00000
    433       7.1155      0.00000
    434       7.7027      0.00000
    435       7.8083      0.00000
    436       8.1710      0.00000
    437       8.3830      0.00000
    438       8.4676      0.00000
    439       8.4944      0.00000
    440       8.5165      0.00000
    441       8.5377      0.00000
    442       8.5619      0.00000
    443       8.5652      0.00000
    444       8.5779      0.00000
    445       8.5858      0.00000
    446       8.5981      0.00000
    447       8.6350      0.00000
    448       8.6471      0.00000
    449       8.6720      0.00000
    450       8.6959      0.00000
    451       8.7216      0.00000
    452       8.7270      0.00000
    453       8.7346      0.00000
    454       8.7414      0.00000
    455       8.7843      0.00000
    456       8.8035      0.00000
    457       8.8890      0.00000
    458       8.9248      0.00000
    459       8.9338      0.00000
    460       8.9827      0.00000
    461       9.0185      0.00000
    462       9.0323      0.00000
    463       9.0357      0.00000
    464       9.0504      0.00000
    465       9.0549      0.00000
    466       9.0637      0.00000
    467       9.0752      0.00000
    468       9.0824      0.00000
    469       9.0906      0.00000
    470       9.1275      0.00000
    471       9.1384      0.00000
    472       9.1598      0.00000
    473       9.1915      0.00000
    474       9.2015      0.00000
    475       9.2193      0.00000
    476       9.2357      0.00000
    477       9.2427      0.00000
    478       9.2446      0.00000
    479       9.2585      0.00000
    480       9.2601      0.00000
    481       9.2647      0.00000
    482       9.2796      0.00000
    483       9.2854      0.00000
    484       9.2961      0.00000
    485       9.3262      0.00000
    486       9.3382      0.00000
    487       9.3573      0.00000
    488       9.3717      0.00000
    489       9.3814      0.00000
    490       9.4687      0.00000
    491       9.4931      0.00000
    492       9.5004      0.00000
    493       9.5075      0.00000
    494       9.5222      0.00000
    495       9.5259      0.00000
    496       9.5356      0.00000
    497       9.5398      0.00000
    498       9.5495      0.00000
    499       9.5554      0.00000
    500       9.5663      0.00000
    501       9.5715      0.00000
    502       9.5783      0.00000
    503       9.5896      0.00000
    504       9.5950      0.00000
    505       9.6093      0.00000
    506       9.6151      0.00000
    507       9.6337      0.00000
    508       9.6466      0.00000
    509       9.6621      0.00000
    510       9.6672      0.00000
    511       9.6751      0.00000
    512       9.6776      0.00000
    513       9.6959      0.00000
    514       9.6985      0.00000
    515       9.7063      0.00000
    516       9.7261      0.00000
    517       9.7376      0.00000
    518       9.7458      0.00000
    519       9.7858      0.00000
    520       9.7998      0.00000
    521       9.8020      0.00000
    522       9.8212      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0874      2.00000
      2     -36.0649      2.00000
      3     -36.0282      2.00000
      4     -35.9903      2.00000
      5     -35.9893      2.00000
      6     -35.9788      2.00000
      7     -35.9705      2.00000
      8     -35.9689      2.00000
      9     -35.9648      2.00000
     10     -35.9561      2.00000
     11     -35.9434      2.00000
     12     -35.8971      2.00000
     13     -35.8664      2.00000
     14     -35.8237      2.00000
     15     -35.8015      2.00000
     16     -35.7685      2.00000
     17     -35.7619      2.00000
     18     -35.7509      2.00000
     19     -35.7390      2.00000
     20     -35.7377      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7313      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7257      2.00000
     28     -35.7240      2.00000
     29     -35.7186      2.00000
     30     -35.7165      2.00000
     31     -18.3193      2.00000
     32     -18.3035      2.00000
     33     -18.2922      2.00000
     34     -18.2892      2.00000
     35     -18.2812      2.00000
     36     -18.2780      2.00000
     37     -18.2584      2.00000
     38     -18.2480      2.00000
     39     -18.2334      2.00000
     40     -18.2261      2.00000
     41     -18.2174      2.00000
     42     -18.2059      2.00000
     43     -18.1639      2.00000
     44     -18.1621      2.00000
     45     -18.1274      2.00000
     46     -18.1225      2.00000
     47     -18.1157      2.00000
     48     -18.0241      2.00000
     49     -17.4194      2.00000
     50     -17.3958      2.00000
     51     -17.3686      2.00000
     52     -17.3657      2.00000
     53     -17.3488      2.00000
     54     -17.3428      2.00000
     55     -17.2812      2.00000
     56     -17.2532      2.00000
     57     -17.2429      2.00000
     58     -17.2273      2.00000
     59     -17.2238      2.00000
     60     -17.2224      2.00000
     61     -17.2102      2.00000
     62     -17.2025      2.00000
     63     -17.1938      2.00000
     64     -17.1806      2.00000
     65     -17.1722      2.00000
     66     -17.1620      2.00000
     67     -17.1552      2.00000
     68     -17.1489      2.00000
     69     -17.1408      2.00000
     70     -17.1312      2.00000
     71     -17.1231      2.00000
     72     -17.1204      2.00000
     73     -17.1114      2.00000
     74     -17.1078      2.00000
     75     -17.1014      2.00000
     76     -17.0895      2.00000
     77     -17.0778      2.00000
     78     -17.0580      2.00000
     79     -17.0566      2.00000
     80     -17.0526      2.00000
     81     -17.0456      2.00000
     82     -17.0425      2.00000
     83     -17.0375      2.00000
     84     -17.0352      2.00000
     85     -17.0184      2.00000
     86     -17.0161      2.00000
     87     -17.0032      2.00000
     88     -16.9942      2.00000
     89     -16.9892      2.00000
     90     -16.9750      2.00000
     91     -16.9641      2.00000
     92     -16.9511      2.00000
     93     -16.9394      2.00000
     94     -16.9362      2.00000
     95     -16.9234      2.00000
     96     -16.9209      2.00000
     97     -16.9147      2.00000
     98     -16.9093      2.00000
     99     -16.9011      2.00000
    100     -16.8967      2.00000
    101     -16.8894      2.00000
    102     -16.8869      2.00000
    103     -16.8859      2.00000
    104     -16.8854      2.00000
    105     -16.8699      2.00000
    106     -16.8667      2.00000
    107     -16.8625      2.00000
    108     -16.8603      2.00000
    109     -16.8582      2.00000
    110     -16.8509      2.00000
    111     -16.8448      2.00000
    112     -16.8415      2.00000
    113     -16.8346      2.00000
    114     -16.8277      2.00000
    115     -16.8248      2.00000
    116     -16.8052      2.00000
    117     -16.7971      2.00000
    118     -16.7947      2.00000
    119     -16.7889      2.00000
    120     -16.7838      2.00000
    121     -16.7821      2.00000
    122     -16.7635      2.00000
    123     -16.7400      2.00000
    124     -16.7309      2.00000
    125     -16.7162      2.00000
    126     -16.7106      2.00000
    127     -16.6884      2.00000
    128     -16.6780      2.00000
    129     -16.6608      2.00000
    130     -16.6583      2.00000
    131     -16.6441      2.00000
    132     -16.6359      2.00000
    133     -16.6261      2.00000
    134     -16.6245      2.00000
    135     -16.6202      2.00000
    136     -16.6187      2.00000
    137     -16.6019      2.00000
    138     -16.6002      2.00000
    139     -15.5171      2.00000
    140     -15.4816      2.00000
    141     -15.4310      2.00000
    142     -15.4252      2.00000
    143     -15.4201      2.00000
    144     -15.4174      2.00000
    145     -15.3850      2.00000
    146     -15.3827      2.00000
    147     -15.3719      2.00000
    148     -15.3535      2.00000
    149     -15.3498      2.00000
    150     -15.3441      2.00000
    151     -15.3422      2.00000
    152     -15.3257      2.00000
    153     -15.3155      2.00000
    154     -15.3102      2.00000
    155     -15.3060      2.00000
    156     -15.3020      2.00000
    157     -15.2616      2.00000
    158     -15.2571      2.00000
    159     -15.2526      2.00000
    160     -15.2510      2.00000
    161     -15.2185      2.00000
    162     -15.2162      2.00000
    163     -15.2087      2.00000
    164     -15.2058      2.00000
    165     -15.2003      2.00000
    166     -15.1948      2.00000
    167     -15.1800      2.00000
    168     -15.1762      2.00000
    169     -15.1664      2.00000
    170     -15.1621      2.00000
    171     -15.1335      2.00000
    172     -15.1247      2.00000
    173     -15.1153      2.00000
    174     -15.1102      2.00000
    175     -15.1048      2.00000
    176     -15.0901      2.00000
    177     -15.0835      2.00000
    178     -15.0787      2.00000
    179     -15.0739      2.00000
    180     -15.0676      2.00000
    181     -15.0652      2.00000
    182     -15.0626      2.00000
    183     -15.0576      2.00000
    184     -15.0491      2.00000
    185     -15.0457      2.00000
    186     -15.0396      2.00000
    187     -15.0365      2.00000
    188     -15.0020      2.00000
    189     -14.9969      2.00000
    190     -14.9727      2.00000
    191     -14.9527      2.00000
    192     -14.9477      2.00000
    193     -14.9040      2.00000
    194     -14.7884      2.00000
    195     -14.7767      2.00000
    196     -14.6658      2.00000
    197     -14.6352      2.00000
    198     -14.5920      2.00000
    199      -5.1920      2.00000
    200      -5.1261      2.00000
    201      -5.0830      2.00000
    202      -5.0759      2.00000
    203      -5.0094      2.00000
    204      -5.0046      2.00000
    205      -4.9958      2.00000
    206      -4.9342      2.00000
    207      -4.9278      2.00000
    208      -4.9226      2.00000
    209      -4.9179      2.00000
    210      -4.9026      2.00000
    211      -4.8448      2.00000
    212      -4.8444      2.00000
    213      -4.8229      2.00000
    214      -4.7905      2.00000
    215      -4.7870      2.00000
    216      -4.7380      2.00000
    217      -3.3129      2.00000
    218      -3.2684      2.00000
    219      -3.2516      2.00000
    220      -3.2212      2.00000
    221      -3.2101      2.00000
    222      -3.1927      2.00000
    223      -3.1889      2.00000
    224      -3.0140      2.00000
    225      -2.9973      2.00000
    226      -2.9812      2.00000
    227      -2.9699      2.00000
    228      -2.9616      2.00000
    229      -2.9522      2.00000
    230      -2.9354      2.00000
    231      -2.8929      2.00000
    232      -2.8850      2.00000
    233      -2.8751      2.00000
    234      -2.8652      2.00000
    235      -2.8628      2.00000
    236      -2.8507      2.00000
    237      -2.8438      2.00000
    238      -2.8211      2.00000
    239      -2.8105      2.00000
    240      -2.8002      2.00000
    241      -2.7912      2.00000
    242      -2.7875      2.00000
    243      -2.7384      2.00000
    244      -2.7208      2.00000
    245      -2.6670      2.00000
    246      -2.6479      2.00000
    247      -2.6409      2.00000
    248      -2.6184      2.00000
    249      -2.6144      2.00000
    250      -2.6125      2.00000
    251      -2.5888      2.00000
    252      -2.5778      2.00000
    253      -2.5595      2.00000
    254      -2.5361      2.00000
    255      -2.4875      2.00000
    256      -2.4707      2.00000
    257      -2.4557      2.00000
    258      -2.4495      2.00000
    259      -2.4440      2.00000
    260      -2.4334      2.00000
    261      -2.4284      2.00000
    262      -2.4172      2.00000
    263      -2.4152      2.00000
    264      -2.3793      2.00000
    265      -2.3707      2.00000
    266      -2.3527      2.00000
    267      -2.3392      2.00000
    268      -2.3351      2.00000
    269      -2.3285      2.00000
    270      -2.3198      2.00000
    271      -2.2825      2.00000
    272      -2.2585      2.00000
    273      -2.2180      2.00000
    274      -2.0391      2.00000
    275      -1.8978      2.00000
    276      -1.7179      2.00000
    277      -1.0568      2.00000
    278      -0.9889      2.00000
    279      -0.9830      2.00000
    280      -0.9822      2.00000
    281      -0.9772      2.00000
    282      -0.9675      2.00000
    283      -0.9484      2.00000
    284      -0.8413      2.00000
    285      -0.8401      2.00000
    286      -0.8252      2.00000
    287      -0.8000      2.00000
    288      -0.7951      2.00000
    289      -0.7887      2.00000
    290      -0.7759      2.00000
    291      -0.7542      2.00000
    292      -0.6704      2.00000
    293      -0.6672      2.00000
    294      -0.6179      2.00000
    295      -0.6130      2.00000
    296      -0.5864      2.00000
    297      -0.5740      2.00000
    298      -0.5716      2.00000
    299      -0.5554      2.00000
    300      -0.5527      2.00000
    301      -0.5522      2.00000
    302      -0.5494      2.00000
    303      -0.5332      2.00000
    304      -0.4942      2.00000
    305      -0.4904      2.00000
    306      -0.4816      2.00000
    307      -0.4739      2.00000
    308      -0.4700      2.00000
    309      -0.4572      2.00000
    310      -0.4502      2.00000
    311      -0.4449      2.00000
    312      -0.4388      2.00000
    313      -0.4054      2.00000
    314      -0.3941      2.00000
    315      -0.3912      2.00000
    316      -0.3542      2.00000
    317      -0.3472      2.00000
    318      -0.3274      2.00000
    319      -0.3235      2.00000
    320      -0.3145      2.00000
    321      -0.3077      2.00000
    322      -0.2968      2.00000
    323      -0.2754      2.00000
    324      -0.2538      2.00000
    325      -0.2481      2.00000
    326      -0.2458      2.00000
    327      -0.2157      2.00000
    328      -0.1949      2.00000
    329      -0.1906      2.00000
    330      -0.1481      2.00000
    331      -0.1060      2.00000
    332      -0.0897      2.00000
    333      -0.0536      2.00000
    334      -0.0512      2.00000
    335      -0.0395      2.00000
    336      -0.0339      2.00000
    337       0.0329      2.00000
    338       0.0488      2.00000
    339       0.0681      2.00000
    340       0.0935      2.00000
    341       0.1042      2.00000
    342       0.1072      2.00000
    343       0.1413      2.00000
    344       0.1450      2.00000
    345       0.1598      2.00000
    346       0.1722      2.00000
    347       0.1743      2.00000
    348       0.1874      2.00000
    349       0.2130      2.00000
    350       0.2172      2.00000
    351       0.2296      2.00000
    352       0.2344      2.00000
    353       0.2788      2.00000
    354       0.3064      2.00000
    355       0.3221      2.00000
    356       0.3302      2.00000
    357       0.3344      2.00000
    358       0.4247      2.00000
    359       0.4322      2.00000
    360       0.4466      2.00000
    361       0.4813      2.00000
    362       0.4875      2.00000
    363       0.5011      2.00000
    364       0.5087      2.00000
    365       0.5194      2.00000
    366       0.5705      2.00000
    367       0.8387      2.00000
    368       0.8850      2.00000
    369       0.9094      2.00000
    370       0.9296      2.00000
    371       0.9449      2.00000
    372       0.9690      2.00000
    373       1.0050      2.00000
    374       1.0338      2.00000
    375       1.0512      2.00000
    376       1.0864      2.00000
    377       1.0964      2.00000
    378       1.0973      2.00000
    379       1.1232      2.00000
    380       1.1405      2.00000
    381       1.1597      2.00000
    382       1.1714      2.00000
    383       1.1831      2.00000
    384       1.1998      2.00000
    385       1.2076      2.00000
    386       1.2118      2.00000
    387       1.2253      2.00000
    388       1.2327      2.00000
    389       1.2460      2.00000
    390       1.2612      2.00000
    391       1.2665      2.00000
    392       1.2774      2.00000
    393       1.2918      2.00000
    394       1.3064      2.00000
    395       1.3145      2.00000
    396       1.3209      2.00000
    397       1.3440      2.00000
    398       1.3474      2.00000
    399       1.3552      2.00000
    400       1.3689      2.00000
    401       1.3781      2.00000
    402       1.3840      2.00000
    403       1.4075      2.00000
    404       1.4164      2.00000
    405       1.4356      2.00000
    406       1.4429      2.00000
    407       1.4681      2.00000
    408       1.4753      2.00000
    409       1.4831      2.00000
    410       1.4923      2.00000
    411       1.5042      2.00000
    412       1.5189      2.00000
    413       1.5397      2.00000
    414       1.5455      2.00000
    415       1.5548      2.00000
    416       1.5639      2.00000
    417       1.5771      2.00000
    418       1.5811      2.00000
    419       1.5870      2.00000
    420       1.6003      2.00000
    421       1.6142      2.00000
    422       1.6336      2.00000
    423       1.6359      2.00000
    424       1.6722      2.00000
    425       1.6739      2.00000
    426       1.7350      2.00000
    427       1.7658      2.00000
    428       1.7758      2.00000
    429       1.7914      2.00000
    430       1.7967      2.00000
    431       1.8056      2.00000
    432       1.8216      2.00000
    433       7.6683      0.00000
    434       8.0946      0.00000
    435       8.1079      0.00000
    436       8.1517      0.00000
    437       8.2604      0.00000
    438       8.4186      0.00000
    439       8.4345      0.00000
    440       8.4520      0.00000
    441       8.4660      0.00000
    442       8.4906      0.00000
    443       8.5130      0.00000
    444       8.5601      0.00000
    445       8.5679      0.00000
    446       8.6112      0.00000
    447       8.6299      0.00000
    448       8.6552      0.00000
    449       8.6984      0.00000
    450       8.7496      0.00000
    451       8.7743      0.00000
    452       8.7855      0.00000
    453       8.8133      0.00000
    454       8.8466      0.00000
    455       8.8685      0.00000
    456       8.8726      0.00000
    457       8.8803      0.00000
    458       8.9006      0.00000
    459       8.9140      0.00000
    460       8.9438      0.00000
    461       8.9492      0.00000
    462       8.9804      0.00000
    463       8.9898      0.00000
    464       8.9933      0.00000
    465       9.0079      0.00000
    466       9.0534      0.00000
    467       9.0751      0.00000
    468       9.0922      0.00000
    469       9.1274      0.00000
    470       9.1362      0.00000
    471       9.1412      0.00000
    472       9.1557      0.00000
    473       9.1676      0.00000
    474       9.1971      0.00000
    475       9.2193      0.00000
    476       9.2258      0.00000
    477       9.2419      0.00000
    478       9.2545      0.00000
    479       9.2679      0.00000
    480       9.2764      0.00000
    481       9.3099      0.00000
    482       9.3183      0.00000
    483       9.3311      0.00000
    484       9.3454      0.00000
    485       9.3482      0.00000
    486       9.3570      0.00000
    487       9.3684      0.00000
    488       9.3771      0.00000
    489       9.3841      0.00000
    490       9.3946      0.00000
    491       9.4078      0.00000
    492       9.4148      0.00000
    493       9.4155      0.00000
    494       9.4316      0.00000
    495       9.4424      0.00000
    496       9.4465      0.00000
    497       9.4607      0.00000
    498       9.4668      0.00000
    499       9.4750      0.00000
    500       9.4835      0.00000
    501       9.4958      0.00000
    502       9.5145      0.00000
    503       9.5214      0.00000
    504       9.5349      0.00000
    505       9.5600      0.00000
    506       9.5894      0.00000
    507       9.5936      0.00000
    508       9.5987      0.00000
    509       9.6445      0.00000
    510       9.6464      0.00000
    511       9.6684      0.00000
    512       9.6803      0.00000
    513       9.7043      0.00000
    514       9.7211      0.00000
    515       9.7356      0.00000
    516       9.7490      0.00000
    517       9.7557      0.00000
    518       9.7989      0.00000
    519       9.8077      0.00000
    520       9.8307      0.00000
    521       9.8356      0.00000
    522       9.8675      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0874      2.00000
      2     -36.0649      2.00000
      3     -36.0282      2.00000
      4     -35.9903      2.00000
      5     -35.9893      2.00000
      6     -35.9788      2.00000
      7     -35.9705      2.00000
      8     -35.9689      2.00000
      9     -35.9648      2.00000
     10     -35.9561      2.00000
     11     -35.9434      2.00000
     12     -35.8971      2.00000
     13     -35.8664      2.00000
     14     -35.8237      2.00000
     15     -35.8015      2.00000
     16     -35.7685      2.00000
     17     -35.7619      2.00000
     18     -35.7509      2.00000
     19     -35.7390      2.00000
     20     -35.7377      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7313      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7257      2.00000
     28     -35.7240      2.00000
     29     -35.7186      2.00000
     30     -35.7165      2.00000
     31     -18.3232      2.00000
     32     -18.3082      2.00000
     33     -18.2983      2.00000
     34     -18.2912      2.00000
     35     -18.2828      2.00000
     36     -18.2763      2.00000
     37     -18.2605      2.00000
     38     -18.2450      2.00000
     39     -18.2271      2.00000
     40     -18.2166      2.00000
     41     -18.2048      2.00000
     42     -18.2036      2.00000
     43     -18.1640      2.00000
     44     -18.1541      2.00000
     45     -18.1339      2.00000
     46     -18.1307      2.00000
     47     -18.1151      2.00000
     48     -18.0331      2.00000
     49     -17.4149      2.00000
     50     -17.4011      2.00000
     51     -17.3702      2.00000
     52     -17.3649      2.00000
     53     -17.3497      2.00000
     54     -17.3468      2.00000
     55     -17.2770      2.00000
     56     -17.2523      2.00000
     57     -17.2450      2.00000
     58     -17.2287      2.00000
     59     -17.2244      2.00000
     60     -17.2179      2.00000
     61     -17.2116      2.00000
     62     -17.2004      2.00000
     63     -17.1946      2.00000
     64     -17.1800      2.00000
     65     -17.1744      2.00000
     66     -17.1632      2.00000
     67     -17.1535      2.00000
     68     -17.1469      2.00000
     69     -17.1391      2.00000
     70     -17.1314      2.00000
     71     -17.1253      2.00000
     72     -17.1194      2.00000
     73     -17.1140      2.00000
     74     -17.1120      2.00000
     75     -17.1046      2.00000
     76     -17.0814      2.00000
     77     -17.0765      2.00000
     78     -17.0607      2.00000
     79     -17.0574      2.00000
     80     -17.0502      2.00000
     81     -17.0451      2.00000
     82     -17.0420      2.00000
     83     -17.0404      2.00000
     84     -17.0358      2.00000
     85     -17.0159      2.00000
     86     -17.0097      2.00000
     87     -17.0039      2.00000
     88     -16.9947      2.00000
     89     -16.9878      2.00000
     90     -16.9759      2.00000
     91     -16.9628      2.00000
     92     -16.9559      2.00000
     93     -16.9482      2.00000
     94     -16.9351      2.00000
     95     -16.9239      2.00000
     96     -16.9197      2.00000
     97     -16.9186      2.00000
     98     -16.9040      2.00000
     99     -16.8992      2.00000
    100     -16.8969      2.00000
    101     -16.8920      2.00000
    102     -16.8879      2.00000
    103     -16.8860      2.00000
    104     -16.8770      2.00000
    105     -16.8704      2.00000
    106     -16.8676      2.00000
    107     -16.8618      2.00000
    108     -16.8586      2.00000
    109     -16.8551      2.00000
    110     -16.8526      2.00000
    111     -16.8483      2.00000
    112     -16.8406      2.00000
    113     -16.8368      2.00000
    114     -16.8309      2.00000
    115     -16.8176      2.00000
    116     -16.8050      2.00000
    117     -16.8016      2.00000
    118     -16.7987      2.00000
    119     -16.7932      2.00000
    120     -16.7867      2.00000
    121     -16.7805      2.00000
    122     -16.7641      2.00000
    123     -16.7309      2.00000
    124     -16.7244      2.00000
    125     -16.7179      2.00000
    126     -16.7119      2.00000
    127     -16.6880      2.00000
    128     -16.6784      2.00000
    129     -16.6631      2.00000
    130     -16.6568      2.00000
    131     -16.6434      2.00000
    132     -16.6368      2.00000
    133     -16.6256      2.00000
    134     -16.6253      2.00000
    135     -16.6215      2.00000
    136     -16.6177      2.00000
    137     -16.6030      2.00000
    138     -16.5990      2.00000
    139     -15.5218      2.00000
    140     -15.4878      2.00000
    141     -15.4304      2.00000
    142     -15.4264      2.00000
    143     -15.4218      2.00000
    144     -15.4192      2.00000
    145     -15.3910      2.00000
    146     -15.3820      2.00000
    147     -15.3649      2.00000
    148     -15.3494      2.00000
    149     -15.3457      2.00000
    150     -15.3360      2.00000
    151     -15.3341      2.00000
    152     -15.3290      2.00000
    153     -15.3179      2.00000
    154     -15.3102      2.00000
    155     -15.3064      2.00000
    156     -15.2977      2.00000
    157     -15.2702      2.00000
    158     -15.2605      2.00000
    159     -15.2503      2.00000
    160     -15.2422      2.00000
    161     -15.2214      2.00000
    162     -15.2141      2.00000
    163     -15.2096      2.00000
    164     -15.2071      2.00000
    165     -15.2013      2.00000
    166     -15.1952      2.00000
    167     -15.1706      2.00000
    168     -15.1673      2.00000
    169     -15.1647      2.00000
    170     -15.1560      2.00000
    171     -15.1388      2.00000
    172     -15.1319      2.00000
    173     -15.1179      2.00000
    174     -15.1110      2.00000
    175     -15.1043      2.00000
    176     -15.0917      2.00000
    177     -15.0817      2.00000
    178     -15.0796      2.00000
    179     -15.0768      2.00000
    180     -15.0672      2.00000
    181     -15.0664      2.00000
    182     -15.0599      2.00000
    183     -15.0535      2.00000
    184     -15.0504      2.00000
    185     -15.0485      2.00000
    186     -15.0418      2.00000
    187     -15.0322      2.00000
    188     -15.0015      2.00000
    189     -14.9967      2.00000
    190     -14.9731      2.00000
    191     -14.9601      2.00000
    192     -14.9511      2.00000
    193     -14.9049      2.00000
    194     -14.7889      2.00000
    195     -14.7797      2.00000
    196     -14.6659      2.00000
    197     -14.6351      2.00000
    198     -14.5922      2.00000
    199      -5.1991      2.00000
    200      -5.1219      2.00000
    201      -5.0860      2.00000
    202      -5.0810      2.00000
    203      -5.0028      2.00000
    204      -4.9978      2.00000
    205      -4.9938      2.00000
    206      -4.9376      2.00000
    207      -4.9243      2.00000
    208      -4.9224      2.00000
    209      -4.9151      2.00000
    210      -4.9041      2.00000
    211      -4.8512      2.00000
    212      -4.8440      2.00000
    213      -4.8230      2.00000
    214      -4.7886      2.00000
    215      -4.7870      2.00000
    216      -4.7374      2.00000
    217      -3.3015      2.00000
    218      -3.2748      2.00000
    219      -3.2437      2.00000
    220      -3.2113      2.00000
    221      -3.2096      2.00000
    222      -3.1927      2.00000
    223      -3.1871      2.00000
    224      -3.0231      2.00000
    225      -3.0044      2.00000
    226      -2.9863      2.00000
    227      -2.9701      2.00000
    228      -2.9655      2.00000
    229      -2.9517      2.00000
    230      -2.9390      2.00000
    231      -2.8884      2.00000
    232      -2.8797      2.00000
    233      -2.8749      2.00000
    234      -2.8659      2.00000
    235      -2.8620      2.00000
    236      -2.8549      2.00000
    237      -2.8407      2.00000
    238      -2.8259      2.00000
    239      -2.8067      2.00000
    240      -2.8035      2.00000
    241      -2.7970      2.00000
    242      -2.7877      2.00000
    243      -2.7256      2.00000
    244      -2.6907      2.00000
    245      -2.6621      2.00000
    246      -2.6414      2.00000
    247      -2.6349      2.00000
    248      -2.6235      2.00000
    249      -2.6142      2.00000
    250      -2.6094      2.00000
    251      -2.5915      2.00000
    252      -2.5856      2.00000
    253      -2.5461      2.00000
    254      -2.5335      2.00000
    255      -2.4941      2.00000
    256      -2.4828      2.00000
    257      -2.4611      2.00000
    258      -2.4540      2.00000
    259      -2.4438      2.00000
    260      -2.4350      2.00000
    261      -2.4299      2.00000
    262      -2.4234      2.00000
    263      -2.4059      2.00000
    264      -2.3794      2.00000
    265      -2.3695      2.00000
    266      -2.3500      2.00000
    267      -2.3444      2.00000
    268      -2.3427      2.00000
    269      -2.3247      2.00000
    270      -2.3233      2.00000
    271      -2.2898      2.00000
    272      -2.2811      2.00000
    273      -2.2200      2.00000
    274      -2.0337      2.00000
    275      -1.8964      2.00000
    276      -1.7270      2.00000
    277      -1.0627      2.00000
    278      -1.0042      2.00000
    279      -0.9948      2.00000
    280      -0.9879      2.00000
    281      -0.9731      2.00000
    282      -0.9723      2.00000
    283      -0.9522      2.00000
    284      -0.8490      2.00000
    285      -0.8353      2.00000
    286      -0.8131      2.00000
    287      -0.7993      2.00000
    288      -0.7915      2.00000
    289      -0.7826      2.00000
    290      -0.7779      2.00000
    291      -0.7591      2.00000
    292      -0.6785      2.00000
    293      -0.6713      2.00000
    294      -0.6179      2.00000
    295      -0.6119      2.00000
    296      -0.5979      2.00000
    297      -0.5800      2.00000
    298      -0.5670      2.00000
    299      -0.5634      2.00000
    300      -0.5562      2.00000
    301      -0.5480      2.00000
    302      -0.5405      2.00000
    303      -0.5308      2.00000
    304      -0.4938      2.00000
    305      -0.4922      2.00000
    306      -0.4789      2.00000
    307      -0.4710      2.00000
    308      -0.4649      2.00000
    309      -0.4559      2.00000
    310      -0.4507      2.00000
    311      -0.4358      2.00000
    312      -0.4236      2.00000
    313      -0.4086      2.00000
    314      -0.3981      2.00000
    315      -0.3924      2.00000
    316      -0.3515      2.00000
    317      -0.3461      2.00000
    318      -0.3314      2.00000
    319      -0.3210      2.00000
    320      -0.3129      2.00000
    321      -0.3094      2.00000
    322      -0.2938      2.00000
    323      -0.2721      2.00000
    324      -0.2515      2.00000
    325      -0.2502      2.00000
    326      -0.2451      2.00000
    327      -0.2163      2.00000
    328      -0.1913      2.00000
    329      -0.1898      2.00000
    330      -0.1511      2.00000
    331      -0.1036      2.00000
    332      -0.0890      2.00000
    333      -0.0497      2.00000
    334      -0.0482      2.00000
    335      -0.0421      2.00000
    336      -0.0300      2.00000
    337       0.0367      2.00000
    338       0.0416      2.00000
    339       0.0749      2.00000
    340       0.0910      2.00000
    341       0.1015      2.00000
    342       0.1126      2.00000
    343       0.1475      2.00000
    344       0.1547      2.00000
    345       0.1650      2.00000
    346       0.1729      2.00000
    347       0.1778      2.00000
    348       0.1839      2.00000
    349       0.2124      2.00000
    350       0.2166      2.00000
    351       0.2265      2.00000
    352       0.2349      2.00000
    353       0.2741      2.00000
    354       0.3121      2.00000
    355       0.3157      2.00000
    356       0.3354      2.00000
    357       0.3402      2.00000
    358       0.4193      2.00000
    359       0.4306      2.00000
    360       0.4636      2.00000
    361       0.4837      2.00000
    362       0.4949      2.00000
    363       0.5009      2.00000
    364       0.5097      2.00000
    365       0.5181      2.00000
    366       0.5640      2.00000
    367       0.8733      2.00000
    368       0.9036      2.00000
    369       0.9113      2.00000
    370       0.9203      2.00000
    371       0.9259      2.00000
    372       0.9578      2.00000
    373       0.9969      2.00000
    374       1.0347      2.00000
    375       1.0516      2.00000
    376       1.0885      2.00000
    377       1.1005      2.00000
    378       1.1087      2.00000
    379       1.1243      2.00000
    380       1.1412      2.00000
    381       1.1460      2.00000
    382       1.1636      2.00000
    383       1.1824      2.00000
    384       1.1955      2.00000
    385       1.2007      2.00000
    386       1.2134      2.00000
    387       1.2227      2.00000
    388       1.2328      2.00000
    389       1.2514      2.00000
    390       1.2557      2.00000
    391       1.2635      2.00000
    392       1.2735      2.00000
    393       1.2894      2.00000
    394       1.2925      2.00000
    395       1.3056      2.00000
    396       1.3196      2.00000
    397       1.3363      2.00000
    398       1.3415      2.00000
    399       1.3559      2.00000
    400       1.3625      2.00000
    401       1.3734      2.00000
    402       1.3877      2.00000
    403       1.4063      2.00000
    404       1.4101      2.00000
    405       1.4394      2.00000
    406       1.4456      2.00000
    407       1.4611      2.00000
    408       1.4688      2.00000
    409       1.4824      2.00000
    410       1.4988      2.00000
    411       1.5064      2.00000
    412       1.5172      2.00000
    413       1.5449      2.00000
    414       1.5489      2.00000
    415       1.5620      2.00000
    416       1.5769      2.00000
    417       1.5804      2.00000
    418       1.5850      2.00000
    419       1.5926      2.00000
    420       1.6044      2.00000
    421       1.6112      2.00000
    422       1.6288      2.00000
    423       1.6382      2.00000
    424       1.6680      2.00000
    425       1.6737      2.00000
    426       1.7404      2.00000
    427       1.7689      2.00000
    428       1.7755      2.00000
    429       1.7890      2.00000
    430       1.7989      2.00000
    431       1.8067      2.00000
    432       1.8197      2.00000
    433       7.6581      0.00000
    434       8.0759      0.00000
    435       8.1048      0.00000
    436       8.1602      0.00000
    437       8.2641      0.00000
    438       8.4062      0.00000
    439       8.4341      0.00000
    440       8.4530      0.00000
    441       8.4653      0.00000
    442       8.4835      0.00000
    443       8.5146      0.00000
    444       8.5625      0.00000
    445       8.5679      0.00000
    446       8.6168      0.00000
    447       8.6371      0.00000
    448       8.6523      0.00000
    449       8.6984      0.00000
    450       8.7446      0.00000
    451       8.7767      0.00000
    452       8.7834      0.00000
    453       8.8125      0.00000
    454       8.8334      0.00000
    455       8.8596      0.00000
    456       8.8668      0.00000
    457       8.8834      0.00000
    458       8.9128      0.00000
    459       8.9298      0.00000
    460       8.9378      0.00000
    461       8.9719      0.00000
    462       8.9833      0.00000
    463       8.9878      0.00000
    464       9.0118      0.00000
    465       9.0227      0.00000
    466       9.0555      0.00000
    467       9.0825      0.00000
    468       9.0939      0.00000
    469       9.1241      0.00000
    470       9.1326      0.00000
    471       9.1428      0.00000
    472       9.1621      0.00000
    473       9.1716      0.00000
    474       9.1789      0.00000
    475       9.2072      0.00000
    476       9.2348      0.00000
    477       9.2391      0.00000
    478       9.2514      0.00000
    479       9.2620      0.00000
    480       9.2744      0.00000
    481       9.3004      0.00000
    482       9.3070      0.00000
    483       9.3186      0.00000
    484       9.3347      0.00000
    485       9.3419      0.00000
    486       9.3582      0.00000
    487       9.3592      0.00000
    488       9.3820      0.00000
    489       9.3882      0.00000
    490       9.3967      0.00000
    491       9.4035      0.00000
    492       9.4104      0.00000
    493       9.4280      0.00000
    494       9.4292      0.00000
    495       9.4418      0.00000
    496       9.4511      0.00000
    497       9.4566      0.00000
    498       9.4673      0.00000
    499       9.4822      0.00000
    500       9.4868      0.00000
    501       9.5017      0.00000
    502       9.5161      0.00000
    503       9.5301      0.00000
    504       9.5401      0.00000
    505       9.5565      0.00000
    506       9.5697      0.00000
    507       9.5975      0.00000
    508       9.6167      0.00000
    509       9.6396      0.00000
    510       9.6608      0.00000
    511       9.6758      0.00000
    512       9.6779      0.00000
    513       9.7088      0.00000
    514       9.7239      0.00000
    515       9.7443      0.00000
    516       9.7527      0.00000
    517       9.7659      0.00000
    518       9.7983      0.00000
    519       9.8067      0.00000
    520       9.8261      0.00000
    521       9.8305      0.00000
    522       9.8681      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0874      2.00000
      2     -36.0649      2.00000
      3     -36.0282      2.00000
      4     -35.9903      2.00000
      5     -35.9893      2.00000
      6     -35.9788      2.00000
      7     -35.9705      2.00000
      8     -35.9689      2.00000
      9     -35.9648      2.00000
     10     -35.9561      2.00000
     11     -35.9434      2.00000
     12     -35.8971      2.00000
     13     -35.8664      2.00000
     14     -35.8237      2.00000
     15     -35.8015      2.00000
     16     -35.7685      2.00000
     17     -35.7619      2.00000
     18     -35.7509      2.00000
     19     -35.7390      2.00000
     20     -35.7377      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7313      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7257      2.00000
     28     -35.7240      2.00000
     29     -35.7186      2.00000
     30     -35.7165      2.00000
     31     -18.3302      2.00000
     32     -18.3059      2.00000
     33     -18.3004      2.00000
     34     -18.2895      2.00000
     35     -18.2834      2.00000
     36     -18.2763      2.00000
     37     -18.2396      2.00000
     38     -18.2350      2.00000
     39     -18.2266      2.00000
     40     -18.2227      2.00000
     41     -18.2190      2.00000
     42     -18.2058      2.00000
     43     -18.1699      2.00000
     44     -18.1647      2.00000
     45     -18.1258      2.00000
     46     -18.1243      2.00000
     47     -18.1217      2.00000
     48     -18.0290      2.00000
     49     -17.4184      2.00000
     50     -17.4010      2.00000
     51     -17.3685      2.00000
     52     -17.3662      2.00000
     53     -17.3507      2.00000
     54     -17.3465      2.00000
     55     -17.2574      2.00000
     56     -17.2498      2.00000
     57     -17.2439      2.00000
     58     -17.2249      2.00000
     59     -17.2236      2.00000
     60     -17.2185      2.00000
     61     -17.2105      2.00000
     62     -17.1999      2.00000
     63     -17.1950      2.00000
     64     -17.1791      2.00000
     65     -17.1750      2.00000
     66     -17.1611      2.00000
     67     -17.1548      2.00000
     68     -17.1483      2.00000
     69     -17.1433      2.00000
     70     -17.1375      2.00000
     71     -17.1282      2.00000
     72     -17.1163      2.00000
     73     -17.1157      2.00000
     74     -17.1101      2.00000
     75     -17.1063      2.00000
     76     -17.0862      2.00000
     77     -17.0768      2.00000
     78     -17.0671      2.00000
     79     -17.0572      2.00000
     80     -17.0526      2.00000
     81     -17.0509      2.00000
     82     -17.0474      2.00000
     83     -17.0352      2.00000
     84     -17.0314      2.00000
     85     -17.0186      2.00000
     86     -17.0094      2.00000
     87     -17.0075      2.00000
     88     -16.9932      2.00000
     89     -16.9879      2.00000
     90     -16.9731      2.00000
     91     -16.9577      2.00000
     92     -16.9522      2.00000
     93     -16.9396      2.00000
     94     -16.9388      2.00000
     95     -16.9314      2.00000
     96     -16.9178      2.00000
     97     -16.9109      2.00000
     98     -16.9074      2.00000
     99     -16.9017      2.00000
    100     -16.8965      2.00000
    101     -16.8908      2.00000
    102     -16.8884      2.00000
    103     -16.8856      2.00000
    104     -16.8785      2.00000
    105     -16.8741      2.00000
    106     -16.8718      2.00000
    107     -16.8675      2.00000
    108     -16.8587      2.00000
    109     -16.8554      2.00000
    110     -16.8524      2.00000
    111     -16.8494      2.00000
    112     -16.8424      2.00000
    113     -16.8364      2.00000
    114     -16.8297      2.00000
    115     -16.8209      2.00000
    116     -16.8052      2.00000
    117     -16.8024      2.00000
    118     -16.7929      2.00000
    119     -16.7876      2.00000
    120     -16.7831      2.00000
    121     -16.7788      2.00000
    122     -16.7568      2.00000
    123     -16.7293      2.00000
    124     -16.7275      2.00000
    125     -16.7124      2.00000
    126     -16.7103      2.00000
    127     -16.6930      2.00000
    128     -16.6725      2.00000
    129     -16.6704      2.00000
    130     -16.6610      2.00000
    131     -16.6453      2.00000
    132     -16.6372      2.00000
    133     -16.6271      2.00000
    134     -16.6229      2.00000
    135     -16.6194      2.00000
    136     -16.6194      2.00000
    137     -16.6034      2.00000
    138     -16.5998      2.00000
    139     -15.5217      2.00000
    140     -15.4860      2.00000
    141     -15.4389      2.00000
    142     -15.4269      2.00000
    143     -15.4181      2.00000
    144     -15.4136      2.00000
    145     -15.3916      2.00000
    146     -15.3847      2.00000
    147     -15.3718      2.00000
    148     -15.3555      2.00000
    149     -15.3535      2.00000
    150     -15.3435      2.00000
    151     -15.3373      2.00000
    152     -15.3189      2.00000
    153     -15.3086      2.00000
    154     -15.3082      2.00000
    155     -15.3017      2.00000
    156     -15.2987      2.00000
    157     -15.2629      2.00000
    158     -15.2598      2.00000
    159     -15.2557      2.00000
    160     -15.2453      2.00000
    161     -15.2135      2.00000
    162     -15.2118      2.00000
    163     -15.2098      2.00000
    164     -15.2069      2.00000
    165     -15.2011      2.00000
    166     -15.1960      2.00000
    167     -15.1767      2.00000
    168     -15.1755      2.00000
    169     -15.1688      2.00000
    170     -15.1579      2.00000
    171     -15.1281      2.00000
    172     -15.1272      2.00000
    173     -15.1166      2.00000
    174     -15.1105      2.00000
    175     -15.1040      2.00000
    176     -15.0963      2.00000
    177     -15.0919      2.00000
    178     -15.0840      2.00000
    179     -15.0723      2.00000
    180     -15.0708      2.00000
    181     -15.0654      2.00000
    182     -15.0604      2.00000
    183     -15.0529      2.00000
    184     -15.0471      2.00000
    185     -15.0424      2.00000
    186     -15.0394      2.00000
    187     -15.0371      2.00000
    188     -15.0033      2.00000
    189     -14.9990      2.00000
    190     -14.9743      2.00000
    191     -14.9528      2.00000
    192     -14.9467      2.00000
    193     -14.9052      2.00000
    194     -14.7883      2.00000
    195     -14.7760      2.00000
    196     -14.6656      2.00000
    197     -14.6352      2.00000
    198     -14.5917      2.00000
    199      -5.1946      2.00000
    200      -5.1260      2.00000
    201      -5.0848      2.00000
    202      -5.0795      2.00000
    203      -5.0096      2.00000
    204      -5.0020      2.00000
    205      -4.9953      2.00000
    206      -4.9303      2.00000
    207      -4.9260      2.00000
    208      -4.9207      2.00000
    209      -4.9109      2.00000
    210      -4.9057      2.00000
    211      -4.8564      2.00000
    212      -4.8468      2.00000
    213      -4.8224      2.00000
    214      -4.7879      2.00000
    215      -4.7853      2.00000
    216      -4.7368      2.00000
    217      -3.3414      2.00000
    218      -3.2899      2.00000
    219      -3.2471      2.00000
    220      -3.2202      2.00000
    221      -3.1984      2.00000
    222      -3.1950      2.00000
    223      -3.1707      2.00000
    224      -3.0050      2.00000
    225      -2.9836      2.00000
    226      -2.9742      2.00000
    227      -2.9687      2.00000
    228      -2.9578      2.00000
    229      -2.9550      2.00000
    230      -2.9334      2.00000
    231      -2.8988      2.00000
    232      -2.8918      2.00000
    233      -2.8765      2.00000
    234      -2.8694      2.00000
    235      -2.8625      2.00000
    236      -2.8552      2.00000
    237      -2.8467      2.00000
    238      -2.8259      2.00000
    239      -2.8176      2.00000
    240      -2.8011      2.00000
    241      -2.7945      2.00000
    242      -2.7835      2.00000
    243      -2.7338      2.00000
    244      -2.6861      2.00000
    245      -2.6590      2.00000
    246      -2.6464      2.00000
    247      -2.6405      2.00000
    248      -2.6182      2.00000
    249      -2.6115      2.00000
    250      -2.6060      2.00000
    251      -2.5885      2.00000
    252      -2.5749      2.00000
    253      -2.5617      2.00000
    254      -2.5399      2.00000
    255      -2.4959      2.00000
    256      -2.4810      2.00000
    257      -2.4704      2.00000
    258      -2.4526      2.00000
    259      -2.4456      2.00000
    260      -2.4302      2.00000
    261      -2.4238      2.00000
    262      -2.4179      2.00000
    263      -2.3956      2.00000
    264      -2.3847      2.00000
    265      -2.3688      2.00000
    266      -2.3510      2.00000
    267      -2.3449      2.00000
    268      -2.3311      2.00000
    269      -2.3260      2.00000
    270      -2.3227      2.00000
    271      -2.2828      2.00000
    272      -2.2731      2.00000
    273      -2.2137      2.00000
    274      -2.0368      2.00000
    275      -1.8993      2.00000
    276      -1.7198      2.00000
    277      -1.0616      2.00000
    278      -1.0033      2.00000
    279      -0.9926      2.00000
    280      -0.9829      2.00000
    281      -0.9774      2.00000
    282      -0.9707      2.00000
    283      -0.9533      2.00000
    284      -0.8432      2.00000
    285      -0.8344      2.00000
    286      -0.8228      2.00000
    287      -0.7974      2.00000
    288      -0.7917      2.00000
    289      -0.7775      2.00000
    290      -0.7731      2.00000
    291      -0.7479      2.00000
    292      -0.6905      2.00000
    293      -0.6679      2.00000
    294      -0.6220      2.00000
    295      -0.6135      2.00000
    296      -0.5961      2.00000
    297      -0.5739      2.00000
    298      -0.5701      2.00000
    299      -0.5612      2.00000
    300      -0.5543      2.00000
    301      -0.5502      2.00000
    302      -0.5333      2.00000
    303      -0.5308      2.00000
    304      -0.4943      2.00000
    305      -0.4866      2.00000
    306      -0.4771      2.00000
    307      -0.4734      2.00000
    308      -0.4728      2.00000
    309      -0.4534      2.00000
    310      -0.4448      2.00000
    311      -0.4387      2.00000
    312      -0.4287      2.00000
    313      -0.4077      2.00000
    314      -0.4003      2.00000
    315      -0.3943      2.00000
    316      -0.3508      2.00000
    317      -0.3427      2.00000
    318      -0.3306      2.00000
    319      -0.3220      2.00000
    320      -0.3162      2.00000
    321      -0.3048      2.00000
    322      -0.2999      2.00000
    323      -0.2842      2.00000
    324      -0.2514      2.00000
    325      -0.2472      2.00000
    326      -0.2435      2.00000
    327      -0.2126      2.00000
    328      -0.1982      2.00000
    329      -0.1944      2.00000
    330      -0.1546      2.00000
    331      -0.1022      2.00000
    332      -0.0914      2.00000
    333      -0.0505      2.00000
    334      -0.0462      2.00000
    335      -0.0410      2.00000
    336      -0.0325      2.00000
    337       0.0259      2.00000
    338       0.0521      2.00000
    339       0.0601      2.00000
    340       0.0985      2.00000
    341       0.1102      2.00000
    342       0.1150      2.00000
    343       0.1487      2.00000
    344       0.1535      2.00000
    345       0.1640      2.00000
    346       0.1673      2.00000
    347       0.1757      2.00000
    348       0.1897      2.00000
    349       0.2112      2.00000
    350       0.2148      2.00000
    351       0.2214      2.00000
    352       0.2310      2.00000
    353       0.2694      2.00000
    354       0.3095      2.00000
    355       0.3191      2.00000
    356       0.3357      2.00000
    357       0.3374      2.00000
    358       0.4222      2.00000
    359       0.4300      2.00000
    360       0.4561      2.00000
    361       0.4858      2.00000
    362       0.4877      2.00000
    363       0.5043      2.00000
    364       0.5090      2.00000
    365       0.5193      2.00000
    366       0.5646      2.00000
    367       0.8343      2.00000
    368       0.8825      2.00000
    369       0.9137      2.00000
    370       0.9355      2.00000
    371       0.9438      2.00000
    372       0.9647      2.00000
    373       0.9995      2.00000
    374       1.0425      2.00000
    375       1.0510      2.00000
    376       1.0898      2.00000
    377       1.0940      2.00000
    378       1.1008      2.00000
    379       1.1353      2.00000
    380       1.1404      2.00000
    381       1.1592      2.00000
    382       1.1789      2.00000
    383       1.1830      2.00000
    384       1.1923      2.00000
    385       1.1951      2.00000
    386       1.2077      2.00000
    387       1.2224      2.00000
    388       1.2355      2.00000
    389       1.2432      2.00000
    390       1.2580      2.00000
    391       1.2622      2.00000
    392       1.2710      2.00000
    393       1.2861      2.00000
    394       1.2931      2.00000
    395       1.3011      2.00000
    396       1.3217      2.00000
    397       1.3423      2.00000
    398       1.3476      2.00000
    399       1.3520      2.00000
    400       1.3629      2.00000
    401       1.3803      2.00000
    402       1.3892      2.00000
    403       1.4103      2.00000
    404       1.4155      2.00000
    405       1.4393      2.00000
    406       1.4489      2.00000
    407       1.4676      2.00000
    408       1.4782      2.00000
    409       1.4858      2.00000
    410       1.4911      2.00000
    411       1.5064      2.00000
    412       1.5263      2.00000
    413       1.5384      2.00000
    414       1.5458      2.00000
    415       1.5523      2.00000
    416       1.5655      2.00000
    417       1.5775      2.00000
    418       1.5897      2.00000
    419       1.5929      2.00000
    420       1.6079      2.00000
    421       1.6126      2.00000
    422       1.6277      2.00000
    423       1.6349      2.00000
    424       1.6626      2.00000
    425       1.6715      2.00000
    426       1.7391      2.00000
    427       1.7686      2.00000
    428       1.7751      2.00000
    429       1.7919      2.00000
    430       1.7988      2.00000
    431       1.8017      2.00000
    432       1.8220      2.00000
    433       7.6668      0.00000
    434       8.0877      0.00000
    435       8.1175      0.00000
    436       8.1592      0.00000
    437       8.2606      0.00000
    438       8.4122      0.00000
    439       8.4363      0.00000
    440       8.4627      0.00000
    441       8.4715      0.00000
    442       8.4829      0.00000
    443       8.5061      0.00000
    444       8.5549      0.00000
    445       8.5629      0.00000
    446       8.6082      0.00000
    447       8.6270      0.00000
    448       8.6615      0.00000
    449       8.6696      0.00000
    450       8.7510      0.00000
    451       8.7656      0.00000
    452       8.7969      0.00000
    453       8.8317      0.00000
    454       8.8565      0.00000
    455       8.8715      0.00000
    456       8.8784      0.00000
    457       8.8875      0.00000
    458       8.8995      0.00000
    459       8.9189      0.00000
    460       8.9339      0.00000
    461       8.9483      0.00000
    462       8.9768      0.00000
    463       8.9907      0.00000
    464       8.9945      0.00000
    465       9.0172      0.00000
    466       9.0638      0.00000
    467       9.0761      0.00000
    468       9.0919      0.00000
    469       9.1247      0.00000
    470       9.1319      0.00000
    471       9.1420      0.00000
    472       9.1578      0.00000
    473       9.1739      0.00000
    474       9.1855      0.00000
    475       9.2060      0.00000
    476       9.2175      0.00000
    477       9.2404      0.00000
    478       9.2474      0.00000
    479       9.2679      0.00000
    480       9.2823      0.00000
    481       9.2903      0.00000
    482       9.3125      0.00000
    483       9.3288      0.00000
    484       9.3441      0.00000
    485       9.3545      0.00000
    486       9.3595      0.00000
    487       9.3634      0.00000
    488       9.3799      0.00000
    489       9.3828      0.00000
    490       9.3955      0.00000
    491       9.4108      0.00000
    492       9.4162      0.00000
    493       9.4257      0.00000
    494       9.4360      0.00000
    495       9.4455      0.00000
    496       9.4578      0.00000
    497       9.4609      0.00000
    498       9.4694      0.00000
    499       9.4718      0.00000
    500       9.4840      0.00000
    501       9.4984      0.00000
    502       9.5066      0.00000
    503       9.5112      0.00000
    504       9.5438      0.00000
    505       9.5661      0.00000
    506       9.5754      0.00000
    507       9.5885      0.00000
    508       9.6023      0.00000
    509       9.6407      0.00000
    510       9.6498      0.00000
    511       9.6669      0.00000
    512       9.6923      0.00000
    513       9.7155      0.00000
    514       9.7164      0.00000
    515       9.7419      0.00000
    516       9.7473      0.00000
    517       9.7597      0.00000
    518       9.7847      0.00000
    519       9.8180      0.00000
    520       9.8335      0.00000
    521       9.8390      0.00000
    522       9.8545      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.335
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.049  -0.062  -0.026   0.065  10.335   0.034  -0.087 -12.291
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.097   0.255   0.147  -0.042   0.112   0.065
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.036
 -0.097  -0.091   2.214  -0.047  -0.038   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.038   0.103   2.248  -0.028   0.073   0.294
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16829.29523-16857.96959-15861.50083    21.35812   -29.85728    42.18492
  Hartree  5619.88993  5605.66338  6058.11280    10.77795   -17.96651     5.65546
  E(xc)   -4053.08139 -4053.23239 -4048.51490     0.06755    -0.02293     0.26967
  Local   -2050.34815 -2014.68256 -3380.93598   -31.13796    47.88117   -31.11234
  n-local -2179.96602 -2180.92864 -2195.74275    -0.13150    -0.28469    -0.70109
  augment  1163.81328  1164.40751  1164.29219    -0.00253     0.03069    -0.98816
  Kinetic 15122.80915 15133.73248 15059.38989    -0.37958     0.24868   -15.39836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.21732   -44.04868   -45.93846     0.55204     0.02912    -0.08989
  in kB     -46.17255   -43.07402   -44.92198     0.53983     0.02847    -0.08790
  external pressure =      -44.72 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
 -----------------------------------------------------------------------------------------------
   0.875E+02 0.368E+01 0.104E+03   -.103E+03 0.680E+01 -.132E+03   0.157E+02 -.105E+02 0.274E+02   0.296E-05 0.914E-05 -.773E-05
   0.810E+02 -.160E+01 0.950E+02   -.958E+02 0.128E+02 -.123E+03   0.148E+02 -.112E+02 0.281E+02   0.210E-03 -.218E-04 -.295E-03
   0.897E+02 0.489E+01 0.112E+03   -.106E+03 0.481E+01 -.139E+03   0.167E+02 -.970E+01 0.273E+02   0.947E-04 -.103E-03 0.805E-05
   -.861E+02 -.433E+01 -.113E+03   0.101E+03 -.635E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   0.332E-03 0.201E-03 -.120E-03
   -.822E+02 0.220E+01 -.940E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.102E-03 0.137E-04 0.137E-04
   -.839E+02 0.320E+00 -.994E+02   0.993E+02 -.112E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.256E-03 -.985E-04 0.837E-04
   -.466E+02 0.774E+02 0.106E+03   0.470E+02 -.973E+02 -.133E+03   -.397E+00 0.199E+02 0.270E+02   0.820E-03 -.340E-03 0.245E-03
   -.388E+02 0.740E+02 0.866E+02   0.364E+02 -.931E+02 -.114E+03   0.238E+01 0.191E+02 0.273E+02   0.136E-04 -.308E-03 -.231E-03
   -.488E+02 0.766E+02 0.111E+03   0.489E+02 -.962E+02 -.138E+03   -.165E+00 0.196E+02 0.271E+02   0.246E-03 -.486E-04 0.118E-03
   0.450E+02 -.784E+02 -.116E+03   -.462E+02 0.986E+02 0.143E+03   0.115E+01 -.202E+02 -.270E+02   0.299E-04 0.215E-03 -.449E-04
   0.390E+02 -.742E+02 -.935E+02   -.368E+02 0.932E+02 0.121E+03   -.223E+01 -.190E+02 -.277E+02   -.356E-04 0.289E-03 0.153E-03
   0.420E+02 -.754E+02 -.952E+02   -.404E+02 0.948E+02 0.122E+03   -.160E+01 -.195E+02 -.271E+02   -.257E-03 0.260E-03 -.101E-03
   -.397E+02 -.789E+02 0.106E+03   0.563E+02 0.889E+02 -.134E+03   -.166E+02 -.998E+01 0.272E+02   -.186E-03 0.929E-03 0.237E-03
   -.433E+02 -.691E+02 0.839E+02   0.608E+02 0.765E+02 -.111E+03   -.175E+02 -.733E+01 0.272E+02   -.417E-04 0.236E-03 0.590E-04
   -.406E+02 -.799E+02 0.111E+03   0.573E+02 0.898E+02 -.138E+03   -.167E+02 -.985E+01 0.272E+02   -.110E-03 0.213E-03 0.286E-03
   0.384E+02 0.796E+02 -.115E+03   -.547E+02 -.901E+02 0.143E+03   0.163E+02 0.106E+02 -.273E+02   -.408E-04 -.212E-03 -.268E-03
   0.428E+02 0.702E+02 -.940E+02   -.601E+02 -.776E+02 0.122E+03   0.173E+02 0.744E+01 -.278E+02   0.171E-03 -.216E-03 -.160E-03
   0.430E+02 0.732E+02 -.944E+02   -.604E+02 -.814E+02 0.122E+03   0.174E+02 0.823E+01 -.272E+02   -.427E-04 -.358E-03 -.182E-03
   -.852E+02 0.223E+01 0.950E+02   0.103E+03 -.118E+02 -.121E+03   -.181E+02 0.958E+01 0.261E+02   -.450E-04 -.482E-05 -.132E-04
   -.106E+03 -.786E+01 0.103E+03   0.125E+03 -.721E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.273E-03 0.342E-04 0.130E-03
   -.978E+02 -.554E+01 0.105E+03   0.117E+03 -.301E+01 -.132E+03   -.187E+02 0.855E+01 0.265E+02   -.261E-03 -.269E-03 -.891E-04
   0.870E+02 -.112E+00 -.104E+03   -.105E+03 0.977E+01 0.130E+03   0.180E+02 -.966E+01 -.264E+02   0.577E-03 0.492E-03 -.429E-04
   0.106E+03 0.851E+01 -.107E+03   -.125E+03 -.349E+00 0.133E+03   0.192E+02 -.816E+01 -.263E+02   -.409E-03 -.292E-03 0.196E-04
   0.909E+02 0.156E+01 -.957E+02   -.108E+03 0.862E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.120E-03 -.319E-04 0.907E-04
   0.429E+02 -.733E+02 0.955E+02   -.424E+02 0.924E+02 -.123E+03   -.572E+00 -.190E+02 0.278E+02   0.500E-04 -.265E-03 0.425E-04
   0.594E+02 -.866E+02 0.104E+03   -.612E+02 0.107E+03 -.130E+03   0.183E+01 -.203E+02 0.265E+02   0.342E-03 -.278E-03 0.176E-03
   0.536E+02 -.807E+02 0.105E+03   -.547E+02 0.101E+03 -.132E+03   0.111E+01 -.200E+02 0.268E+02   0.196E-03 -.870E-04 0.531E-04
   -.454E+02 0.738E+02 -.102E+03   0.453E+02 -.932E+02 0.130E+03   0.978E-01 0.194E+02 -.275E+02   -.564E-03 0.578E-03 -.356E-06
   -.596E+02 0.866E+02 -.106E+03   0.612E+02 -.107E+03 0.133E+03   -.162E+01 0.203E+02 -.266E+02   -.212E-03 0.303E-03 0.159E-03
   -.469E+02 0.767E+02 -.965E+02   0.465E+02 -.964E+02 0.124E+03   0.409E+00 0.197E+02 -.273E+02   -.174E-03 0.252E-03 0.607E-04
   0.429E+02 0.780E+02 0.948E+02   -.603E+02 -.875E+02 -.122E+03   0.174E+02 0.956E+01 0.274E+02   -.951E-04 0.231E-03 -.420E-03
   0.457E+02 0.962E+02 0.104E+03   -.625E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.178E-03 0.287E-03 0.163E-04
   0.440E+02 0.879E+02 0.105E+03   -.610E+02 -.991E+02 -.131E+03   0.170E+02 0.112E+02 0.266E+02   -.182E-03 0.251E-03 -.136E-03
   -.424E+02 -.786E+02 -.101E+03   0.598E+02 0.884E+02 0.128E+03   -.174E+02 -.984E+01 -.272E+02   -.679E-04 -.690E-03 0.937E-04
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   0.101E-03 -.425E-03 0.334E-03
   -.437E+02 -.796E+02 -.965E+02   0.611E+02 0.891E+02 0.124E+03   -.174E+02 -.951E+01 -.272E+02   -.136E-04 -.293E-03 0.240E-03
   -.615E+02 -.282E+02 0.395E+01   0.870E+02 0.480E+02 -.457E+01   -.254E+02 -.198E+02 0.628E+00   -.996E-04 0.261E-03 -.121E-03
   -.658E+02 -.244E+02 -.843E+00   0.919E+02 0.433E+02 -.503E+00   -.261E+02 -.189E+02 0.134E+01   0.140E-03 0.113E-05 0.500E-04
   -.634E+02 -.253E+02 0.101E+02   0.891E+02 0.447E+02 -.106E+02   -.257E+02 -.194E+02 0.472E+00   -.114E-03 0.686E-04 0.186E-03
   0.585E+02 0.312E+02 -.117E+02   -.837E+02 -.514E+02 0.121E+02   0.252E+02 0.202E+02 -.434E+00   -.125E-04 0.371E-04 -.146E-03
   0.641E+02 0.218E+02 0.146E+01   -.899E+02 -.407E+02 -.515E+00   0.258E+02 0.189E+02 -.940E+00   0.460E-04 0.503E-04 0.151E-03
   0.644E+02 0.260E+02 -.279E+00   -.903E+02 -.454E+02 0.110E+01   0.259E+02 0.194E+02 -.821E+00   -.115E-03 0.172E-03 0.174E-04
   0.562E+02 -.446E+02 -.142E+01   -.860E+02 0.570E+02 0.141E+01   0.298E+02 -.124E+02 0.125E-01   -.149E-03 0.433E-06 0.119E-03
   0.515E+02 -.430E+02 -.913E+01   -.807E+02 0.560E+02 0.848E+01   0.293E+02 -.130E+02 0.653E+00   0.892E-04 0.495E-04 0.218E-03
   0.542E+02 -.429E+02 0.797E+01   -.839E+02 0.555E+02 -.817E+01   0.297E+02 -.126E+02 0.204E+00   -.930E-04 -.953E-04 0.216E-03
   -.560E+02 0.461E+02 -.868E+01   0.860E+02 -.582E+02 0.870E+01   -.300E+02 0.121E+02 -.213E-01   -.502E-04 0.178E-04 -.346E-03
   -.513E+02 0.460E+02 0.457E+01   0.806E+02 -.589E+02 -.396E+01   -.293E+02 0.129E+02 -.606E+00   0.115E-04 0.436E-04 0.638E-05
   -.533E+02 0.412E+02 0.484E+01   0.830E+02 -.539E+02 -.450E+01   -.297E+02 0.126E+02 -.338E+00   -.182E-04 -.164E-03 -.924E-04
   0.534E+01 0.664E+02 0.317E+00   -.151E+01 -.985E+02 -.733E+00   -.383E+01 0.321E+02 0.418E+00   -.856E-04 0.287E-04 -.824E-04
   0.157E+02 0.677E+02 -.788E+01   -.121E+02 -.993E+02 0.743E+01   -.356E+01 0.316E+02 0.446E+00   0.922E-04 -.596E-04 0.256E-04
   0.844E+01 0.671E+02 0.816E+01   -.444E+01 -.991E+02 -.846E+01   -.401E+01 0.320E+02 0.305E+00   0.136E-03 0.194E-04 0.588E-04
   -.382E+01 -.657E+02 -.929E+01   0.127E+00 0.979E+02 0.979E+01   0.369E+01 -.321E+02 -.502E+00   -.143E-03 -.108E-03 -.147E-03
   -.123E+02 -.660E+02 0.401E+01   0.879E+01 0.978E+02 -.323E+01   0.350E+01 -.318E+02 -.779E+00   0.129E-03 0.934E-04 0.115E-03
   -.110E+02 -.680E+02 0.407E+01   0.694E+01 0.999E+02 -.370E+01   0.403E+01 -.319E+02 -.375E+00   0.134E-03 0.190E-04 0.622E-04
   -.871E+02 0.139E+02 -.861E+01   0.116E+03 0.701E+00 0.100E+02   -.285E+02 -.146E+02 -.143E+01   0.170E-03 0.226E-04 -.502E-03
   -.858E+02 0.113E+02 -.205E+02   0.114E+03 0.339E+01 0.233E+02   -.285E+02 -.147E+02 -.272E+01   0.127E-05 0.230E-04 0.257E-03
   -.848E+02 0.120E+02 0.419E+01   0.113E+03 0.294E+01 -.393E+01   -.283E+02 -.149E+02 -.269E+00   0.449E-04 0.307E-04 -.102E-03
   0.895E+02 -.153E+02 0.266E+01   -.118E+03 0.101E+01 -.472E+01   0.287E+02 0.143E+02 0.206E+01   0.189E-04 -.326E-03 -.644E-05
   0.884E+02 -.125E+02 0.148E+02   -.117E+03 -.215E+01 -.170E+02   0.287E+02 0.147E+02 0.225E+01   0.149E-03 0.761E-04 0.671E-04
   0.847E+02 -.109E+02 0.138E+02   -.113E+03 -.404E+01 -.157E+02   0.283E+02 0.150E+02 0.192E+01   -.117E-03 0.104E-03 0.277E-03
   0.344E+02 -.751E+02 0.500E+01   -.616E+02 0.917E+02 -.553E+01   0.273E+02 -.166E+02 0.521E+00   -.435E-04 -.357E-04 -.808E-03
   0.323E+02 -.837E+02 -.132E+02   -.594E+02 0.101E+03 0.149E+02   0.271E+02 -.177E+02 -.173E+01   -.539E-04 0.146E-03 -.143E-03
   0.327E+02 -.791E+02 0.769E+01   -.597E+02 0.961E+02 -.788E+01   0.271E+02 -.170E+02 0.177E+00   0.144E-04 0.394E-04 -.255E-03
   -.351E+02 0.717E+02 -.171E+02   0.624E+02 -.879E+02 0.183E+02   -.273E+02 0.162E+02 -.119E+01   -.243E-05 -.535E-04 0.102E-04
   -.340E+02 0.825E+02 0.120E+02   0.610E+02 -.100E+03 -.139E+02   -.270E+02 0.176E+02 0.193E+01   0.138E-03 -.263E-04 0.471E-03
   -.323E+02 0.810E+02 0.688E+01   0.595E+02 -.983E+02 -.785E+01   -.272E+02 0.173E+02 0.979E+00   -.553E-04 0.958E-04 0.456E-03
   0.477E+02 0.669E+02 -.146E+01   -.485E+02 -.988E+02 0.147E+01   0.764E+00 0.319E+02 -.197E-01   0.513E-04 0.134E-03 -.985E-03
   0.560E+02 0.737E+02 -.153E+02   -.578E+02 -.106E+03 0.173E+02   0.176E+01 0.324E+02 -.199E+01   -.591E-04 -.265E-04 -.162E-04
   0.523E+02 0.677E+02 0.607E+01   -.536E+02 -.997E+02 -.602E+01   0.122E+01 0.319E+02 -.591E-01   -.928E-05 0.277E-04 -.219E-03
   -.436E+02 -.666E+02 -.574E+01   0.441E+02 0.984E+02 0.594E+01   -.431E+00 -.317E+02 -.195E+00   -.443E-04 0.591E-04 -.779E-04
   -.542E+02 -.710E+02 0.127E+02   0.558E+02 0.103E+03 -.148E+02   -.166E+01 -.322E+02 0.211E+01   0.153E-05 -.416E-04 0.286E-03
   -.539E+02 -.703E+02 0.983E+01   0.552E+02 0.103E+03 -.112E+02   -.132E+01 -.322E+02 0.134E+01   -.101E-03 -.189E-03 0.431E-03
   0.139E+02 0.102E+01 0.432E+02   -.231E+02 -.162E+01 -.752E+02   0.915E+01 0.595E+00 0.320E+02   -.365E-03 0.744E-04 0.802E-03
   -.291E+01 -.465E+00 -.509E+02   0.429E+01 0.590E+00 0.828E+02   -.138E+01 -.126E+00 -.319E+02   -.485E-04 -.680E-04 -.296E-03
   -.340E+00 -.110E+00 0.320E+02   0.218E+00 0.161E+00 -.649E+02   0.123E+00 -.500E-01 0.329E+02   0.971E-04 -.103E-04 0.109E-02
   -.301E+02 -.353E+01 -.429E+02   0.480E+02 0.482E+01 0.709E+02   -.179E+02 -.129E+01 -.280E+02   0.958E-03 0.535E-04 0.104E-02
   0.524E-01 0.941E-01 0.465E+02   -.176E+00 -.923E-01 -.789E+02   0.124E+00 -.239E-02 0.324E+02   0.180E-04 -.576E-04 -.103E-02
   0.130E+01 0.247E+00 0.371E+02   -.233E+01 -.299E+00 -.693E+02   0.102E+01 0.500E-01 0.322E+02   0.222E-04 -.719E-04 -.140E-02
   0.101E+03 0.488E+02 0.527E+01   -.991E+02 -.491E+02 -.537E+01   -.202E+01 0.339E+00 0.969E-01   -.595E-04 0.285E-03 -.199E-03
   0.108E+03 0.496E+02 -.242E+02   -.106E+03 -.507E+02 0.241E+02   -.187E+01 0.108E+01 0.319E-01   0.240E-05 0.726E-04 0.245E-03
   0.106E+03 0.494E+02 0.161E+02   -.104E+03 -.500E+02 -.159E+02   -.200E+01 0.616E+00 -.173E+00   0.358E-04 0.232E-03 0.417E-03
   -.954E+02 -.528E+02 -.191E+02   0.934E+02 0.528E+02 0.192E+02   0.200E+01 0.345E-01 -.121E+00   0.334E-04 0.189E-03 -.249E-03
   -.109E+03 -.525E+02 0.210E+02   0.107E+03 0.535E+02 -.208E+02   0.186E+01 -.100E+01 -.150E+00   0.408E-05 0.151E-03 0.303E-04
   -.106E+03 -.480E+02 0.104E+02   0.104E+03 0.488E+02 -.104E+02   0.194E+01 -.786E+00 0.331E-02   0.194E-03 0.154E-03 -.733E-05
   -.867E+02 0.691E+02 0.515E+01   0.863E+02 -.670E+02 -.518E+01   0.428E+00 -.206E+01 0.243E-01   -.226E-03 -.730E-04 -.259E-03
   -.100E+03 0.689E+02 -.282E+02   0.100E+03 -.668E+02 0.281E+02   0.514E-02 -.208E+01 0.971E-01   -.232E-04 -.102E-03 -.428E-05
   -.936E+02 0.684E+02 0.153E+02   0.932E+02 -.664E+02 -.152E+02   0.409E+00 -.205E+01 -.160E+00   -.244E-03 -.361E-04 0.192E-03
   0.874E+02 -.693E+02 -.220E+02   -.868E+02 0.672E+02 0.216E+02   -.658E+00 0.211E+01 0.349E+00   -.357E-03 -.742E-04 -.132E-03
   0.976E+02 -.703E+02 0.220E+02   -.975E+02 0.681E+02 -.218E+02   -.229E-01 0.216E+01 -.165E+00   -.165E-03 -.219E-04 0.275E-03
   0.974E+02 -.672E+02 0.131E+02   -.970E+02 0.652E+02 -.131E+02   -.321E+00 0.200E+01 -.548E-01   -.224E-03 -.119E-03 0.114E-04
   -.980E+01 -.112E+03 0.547E+01   0.840E+01 0.110E+03 -.572E+01   0.140E+01 0.149E+01 0.256E+00   0.210E-04 -.213E-03 -.428E-03
   -.136E+02 -.119E+03 -.262E+02   0.117E+02 0.118E+03 0.261E+02   0.186E+01 0.107E+01 0.118E+00   0.142E-04 -.846E-04 0.169E-04
   -.105E+02 -.117E+03 0.151E+02   0.898E+01 0.116E+03 -.150E+02   0.153E+01 0.143E+01 -.126E+00   0.217E-03 -.165E-03 0.209E-03
   0.752E+01 0.109E+03 -.182E+02   -.622E+01 -.108E+03 0.186E+02   -.130E+01 -.167E+01 -.336E+00   0.106E-03 -.115E-03 -.131E-03
   0.102E+02 0.121E+03 0.219E+02   -.833E+01 -.120E+03 -.217E+02   -.183E+01 -.112E+01 -.179E+00   0.532E-04 -.225E-04 0.212E-03
   0.114E+02 0.116E+03 0.120E+02   -.975E+01 -.115E+03 -.119E+02   -.163E+01 -.127E+01 -.869E-01   0.286E-03 -.107E-03 -.282E-04
   0.126E+02 0.544E+01 -.674E+02   -.123E+02 -.526E+01 0.676E+02   -.328E+00 -.180E+00 -.188E+00   -.448E-04 0.660E-04 -.243E-03
   -.909E+00 0.406E-01 -.335E+02   0.899E+00 -.268E-01 0.340E+02   0.109E-01 -.111E-01 -.452E+00   -.680E-04 0.670E-05 0.256E-03
   -.196E+01 -.492E+00 -.469E+02   0.194E+01 0.566E+00 0.472E+02   0.239E-01 -.757E-01 -.254E+00   -.171E-04 -.722E-04 -.203E-04
   0.327E+01 0.243E+01 0.289E+02   -.322E+01 -.257E+01 -.293E+02   -.478E-01 0.142E+00 0.460E+00   0.105E-03 0.239E-04 -.451E-04
   0.578E+00 -.260E+00 0.644E+02   -.576E+00 0.246E+00 -.646E+02   -.346E-02 0.124E-01 0.128E+00   0.306E-04 -.414E-04 0.221E-03
   -.637E+01 -.410E+01 0.548E+02   0.619E+01 0.400E+01 -.551E+02   0.176E+00 0.964E-01 0.293E+00   -.596E-04 -.269E-05 0.326E-04
   0.403E+01 0.694E+01 -.571E+02   -.395E+01 -.694E+01 0.573E+02   -.795E-01 0.298E-02 -.195E+00   0.821E-04 0.450E-05 -.456E-03
   0.874E+00 0.457E+01 -.502E+02   -.890E+00 -.454E+01 0.502E+02   0.182E-01 -.311E-01 -.287E-01   -.156E-04 0.558E-04 0.343E-03
   -.417E+00 0.115E+01 -.431E+02   0.404E+00 -.110E+01 0.432E+02   0.122E-01 -.420E-01 -.166E+00   -.131E-04 0.746E-04 0.121E-03
   -.682E+01 -.581E+01 0.423E+02   0.665E+01 0.587E+01 -.425E+02   0.175E+00 -.589E-01 0.256E+00   0.133E-03 -.789E-04 -.431E-03
   0.188E+01 -.121E+01 0.468E+02   -.184E+01 0.116E+01 -.468E+02   -.413E-01 0.564E-01 -.414E-01   0.209E-05 -.714E-04 0.311E-03
   -.166E+01 -.292E+01 0.596E+02   0.165E+01 0.290E+01 -.597E+02   0.154E-01 0.132E-01 0.150E+00   -.256E-04 -.439E-04 -.540E-04
   0.832E+01 0.405E+02 -.198E+01   -.925E+01 -.399E+02 0.195E+01   0.926E+00 -.600E+00 0.281E-01   0.189E-03 0.897E-04 -.167E-03
   0.978E+01 0.383E+02 -.818E+01   -.110E+02 -.375E+02 0.807E+01   0.117E+01 -.793E+00 0.109E+00   -.545E-05 -.867E-04 0.521E-04
   0.967E+01 0.410E+02 0.669E+01   -.108E+02 -.403E+02 -.652E+01   0.109E+01 -.676E+00 -.171E+00   0.122E-03 -.105E-03 0.275E-04
   -.726E+01 -.388E+02 -.397E+01   0.808E+01 0.383E+02 0.417E+01   -.821E+00 0.496E+00 -.203E+00   0.126E-03 -.965E-04 -.109E-03
   -.871E+01 -.396E+02 0.638E+01   0.977E+01 0.388E+02 -.624E+01   -.105E+01 0.793E+00 -.135E+00   0.127E-03 0.523E-04 0.722E-04
   -.986E+01 -.396E+02 0.552E+01   0.109E+02 0.389E+02 -.544E+01   -.104E+01 0.665E+00 -.700E-01   -.990E-05 -.756E-04 0.727E-04
   -.385E+02 -.109E+02 0.259E+01   0.385E+02 0.959E+01 -.247E+01   -.164E-02 0.126E+01 -.119E+00   0.327E-04 0.115E-03 -.137E-03
   -.403E+02 -.143E+02 -.853E+01   0.401E+02 0.130E+02 0.842E+01   0.214E+00 0.129E+01 0.103E+00   -.442E-04 0.284E-04 -.426E-04
   -.404E+02 -.115E+02 0.741E+01   0.404E+02 0.102E+02 -.724E+01   0.556E-01 0.131E+01 -.170E+00   0.470E-04 0.121E-03 0.600E-04
   0.362E+02 0.108E+02 -.107E+02   -.363E+02 -.937E+01 0.105E+02   0.110E+00 -.140E+01 0.140E+00   0.408E-04 -.447E-05 -.815E-04
   0.390E+02 0.116E+02 0.564E+01   -.388E+02 -.103E+02 -.548E+01   -.159E+00 -.135E+01 -.162E+00   0.113E-03 0.222E-04 0.252E-03
   0.408E+02 0.130E+02 0.472E+01   -.407E+02 -.118E+02 -.461E+01   -.129E+00 -.117E+01 -.107E+00   -.311E-04 0.119E-03 0.991E-04
   0.310E+02 -.296E+02 0.104E+01   -.298E+02 0.301E+02 -.913E+00   -.116E+01 -.585E+00 -.127E+00   -.127E-03 0.116E-03 -.103E-03
   0.311E+02 -.280E+02 -.100E+02   -.299E+02 0.284E+02 0.998E+01   -.119E+01 -.400E+00 0.449E-01   0.520E-04 -.528E-04 0.159E-03
   0.310E+02 -.291E+02 0.681E+01   -.298E+02 0.297E+02 -.668E+01   -.117E+01 -.610E+00 -.132E+00   -.131E-03 -.177E-05 0.156E-03
   -.295E+02 0.303E+02 -.834E+01   0.283E+02 -.311E+02 0.817E+01   0.116E+01 0.709E+00 0.165E+00   -.124E-03 0.569E-04 -.355E-03
   -.303E+02 0.280E+02 0.600E+01   0.290E+02 -.286E+02 -.584E+01   0.128E+01 0.534E+00 -.164E+00   -.855E-05 -.783E-06 0.319E-04
   -.307E+02 0.289E+02 0.586E+01   0.296E+02 -.294E+02 -.573E+01   0.105E+01 0.455E+00 -.124E+00   -.132E-03 -.108E-03 -.648E-05
   0.277E+02 0.750E+00 0.600E+02   -.319E+02 -.107E+01 -.666E+02   0.425E+01 0.322E+00 0.653E+01   0.478E-04 0.209E-05 0.240E-04
   -.266E+00 -.139E-02 -.696E+02   0.294E+00 0.131E-02 0.775E+02   -.272E-01 -.173E-03 -.789E+01   0.192E-05 -.507E-05 -.939E-04
   -.154E+01 -.315E-01 -.710E+02   0.177E+01 0.399E-01 0.789E+02   -.235E+00 -.780E-02 -.785E+01   0.106E-04 -.310E-05 -.140E-03
   -.153E+02 -.810E+00 -.685E+02   0.175E+02 0.959E+00 0.759E+02   -.217E+01 -.148E+00 -.746E+01   0.178E-05 0.647E-05 0.371E-04
   0.196E+01 0.250E-01 0.677E+02   -.229E+01 -.455E-01 -.756E+02   0.326E+00 0.201E-01 0.784E+01   -.466E-05 -.590E-05 -.837E-04
   -.340E+00 0.688E-01 -.757E+02   0.367E+00 -.814E-01 0.836E+02   -.260E-01 0.128E-01 -.786E+01   0.559E-05 0.830E-07 0.116E-03
 -----------------------------------------------------------------------------------------------
   0.646E+01 0.279E+00 -.518E+02   0.549E-12 -.278E-12 -.114E-12   -.646E+01 -.283E+00 0.518E+02   0.158E-02 0.921E-03 0.197E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93452      0.73204      0.42421        -0.002208     -0.001016      0.000789
      2.97453      0.74988      7.31187         0.004245      0.000552     -0.001707
      2.87329      0.69825     14.27574        -0.000043     -0.001725      0.000381
      1.83731      7.53208      6.45076         0.002904      0.002288     -0.000690
      1.80396      7.51620     13.35864        -0.000111      0.000212      0.000297
      1.83889      7.53083     20.26792         0.003323      0.000565     -0.001279
      7.54368      2.10154      0.46914         0.011361     -0.006046      0.004246
      7.41556      2.18533      7.34731        -0.000443     -0.002119      0.000559
      7.52694      2.12172     14.28345         0.004827     -0.002101      0.001362
     -2.79577      6.19296      6.38392         0.000403      0.001118      0.000040
     -2.64227      6.08901     13.35548        -0.001997      0.004088     -0.000518
     -2.66428      6.11063     20.24487        -0.004913      0.004722     -0.001097
      3.94643      5.45692      0.47181        -0.001906      0.015051      0.004444
      3.94420      5.30732      7.35783        -0.000057      0.002745      0.001689
      3.94629      5.45252     14.28524        -0.000736      0.004941      0.002762
      0.84453      2.78965      6.38803         0.000571     -0.002164     -0.002135
      0.83503      2.94051     13.35393         0.001510     -0.005458     -0.001617
      0.83856      2.91623     20.24178        -0.001157     -0.006571     -0.002008
      2.00408      7.60459      3.95151         0.002324      0.002033     -0.000166
      1.99523      7.62786     10.86698         0.002005      0.001113      0.000111
      1.99906      7.62680     17.77056        -0.005169     -0.004219     -0.001617
      2.81952      0.68267      2.92512         0.009259      0.007332      0.002395
      2.75035      0.62886      9.80572        -0.006646     -0.004178     -0.002983
      2.86774      0.70344     16.77893         0.002052      0.000615     -0.000442
     -2.71671      6.11779      3.88221         0.001166     -0.001153      0.000011
     -2.81514      6.17813     10.86151         0.005024     -0.003290     -0.001225
     -2.77434      6.14846     17.74684         0.003986     -0.002075     -0.001658
      7.51802      2.15111      2.97531        -0.008164      0.007768      0.004091
      7.58298      2.10786      9.83887        -0.003686      0.003395      0.001002
      7.50104      2.14025     16.78697        -0.004231      0.002431      0.001041
      0.82664      2.85899      3.88602        -0.001505      0.003587     -0.002786
      0.82622      2.73837     10.86033        -0.001400      0.004406     -0.002261
      0.83445      2.78555     17.74357        -0.000729      0.005073     -0.003360
      3.96009      5.42565      2.97718        -0.000281     -0.010531      0.003703
      3.95141      5.51144      9.84837         0.001893     -0.006488      0.002687
      3.96316      5.42867     16.78837        -0.000333     -0.004727      0.002156
     -0.85025      4.03401      1.69071        -0.001639      0.002613      0.000211
     -0.83116      4.02561      8.58264         0.000699     -0.001344     -0.000861
     -0.84675      4.02832     15.52498        -0.000443      0.001353      0.000982
      5.63647      4.23987      5.16755        -0.000043      0.000575      0.001435
      5.61803      4.24724     12.10594         0.000232      0.001259      0.001308
      5.63048      4.23744     19.01092        -0.001033      0.002114      0.000233
      1.71361      5.51571      1.72832        -0.001250     -0.000187      0.005174
      1.71196      5.52296      8.61693         0.001043      0.000459      0.002149
      1.71536      5.52805     15.54224        -0.001361     -0.001118      0.002434
      3.07788      2.77139      5.13593        -0.000698      0.000577     -0.002931
      3.06662      2.73556     12.08843         0.000385      0.000037     -0.003117
      3.07510      2.76217     18.98421        -0.001820     -0.001966     -0.002938
     -0.86502      6.98894      1.68818        -0.002326     -0.000066      0.002261
     -0.87308      6.98555      8.58488         0.001994      0.000198     -0.000375
     -0.85908      6.99118     15.52917         0.001580     -0.001141      0.000305
      5.66871      1.28947      5.17891        -0.003355     -0.001290     -0.000413
      5.64574      1.28696     12.10035         0.001597      0.000759     -0.000876
      5.63924      1.27957     19.00774         0.002917      0.000848     -0.000406
      5.03405      1.01823      1.76692         0.003135     -0.000844     -0.007072
      5.01456      1.02212      8.73498        -0.001678      0.001361      0.003571
      5.02493      1.03174     15.54009         0.000522      0.000023     -0.002190
     -0.23954      7.26538      5.07228         0.002526     -0.003730      0.001398
     -0.25606      7.25657     11.96371         0.001062      0.001091     -0.002023
     -0.23303      7.23721     18.89753        -0.001405      0.002331      0.003607
      6.14901      3.81058      1.68306        -0.000752     -0.001714     -0.011554
      6.15864      3.86392      8.70835         0.000087      0.002032     -0.005083
      6.14888      3.82974     15.52100        -0.000370     -0.000389     -0.006604
     -1.36412      4.47896      5.20831        -0.000239     -0.000780      0.003952
     -1.37676      4.42455     11.98114         0.000797     -0.000322      0.007116
     -1.36365      4.42373     18.93166         0.000019      0.001333      0.007851
      3.17483      3.40707      1.71089         0.000837      0.001891     -0.014360
      3.13513      3.38955      8.73508        -0.001150     -0.001228     -0.002268
      3.16331      3.40966     15.53367        -0.000029      0.000071     -0.004943
      1.60245      4.86461      5.17065        -0.000359      0.000156      0.002574
      1.63413      4.86473     11.97046         0.000089     -0.000123      0.003299
      1.63063      4.87897     18.91023        -0.000808     -0.000764      0.007185
      0.04364      0.00032      1.79696        -0.010021      0.001029      0.011479
      4.75250      8.27048      8.21762         0.001083     -0.000950      0.000121
      0.00348     -0.00007     15.71438         0.001621      0.000316      0.005226
      4.70771      8.26927      5.02958         0.005419     -0.000077      0.001593
      0.00043     -0.00043     12.47548         0.000904     -0.000618     -0.008113
     -4.75571      8.27343     19.28199         0.000727     -0.002309     -0.010514
      1.20987      2.11963      1.66292         0.001266     -0.002998      0.000221
      1.16635      2.03542      8.61740        -0.000247     -0.000291     -0.002806
      1.20503      2.08167     15.51371        -0.001270     -0.000758     -0.002872
      3.58491      6.10678      5.21704        -0.002867      0.000351      0.000787
      3.59345      6.23170     12.07654        -0.000663     -0.000793     -0.000279
      3.59758      6.20861     18.98633         0.002351     -0.002656      0.001143
      2.40298      8.26300      1.70060         0.001579     -0.000633      0.000029
      7.17914      0.01070      8.63334         0.000544      0.000221      0.001293
      2.37665      8.26804     15.52009         0.000005      0.000087      0.004343
      2.35919      0.01022      5.13764         0.003375     -0.002088      0.004060
     -2.41902      8.27173     12.06288         0.001620     -0.000651      0.000792
     -2.37247      8.26710     18.97244         0.001631     -0.001699     -0.003583
      5.99421      6.16009      1.66995         0.000525     -0.002400      0.000863
      5.94506      6.24392      8.62660        -0.000223      0.000189     -0.000908
     -3.56811      6.19061     15.51664        -0.001689     -0.000133     -0.001679
     -1.21409      2.14178      5.20184        -0.003414     -0.000748     -0.000087
     -1.17580      2.04317     12.07238        -0.001615     -0.000764     -0.001559
     -1.18278      2.05706     18.97892         0.002361      0.001204      0.000644
      0.03482      5.57176      6.88582         0.000280      0.000161      0.001482
      0.00671      5.51782     13.77784         0.001578      0.002715      0.001172
      0.01777      5.52525     20.69329        -0.000168     -0.002232      0.003298
      4.77088      2.74405      6.91755        -0.001832     -0.003226     -0.002140
      4.77003      2.75170     13.80690        -0.001593     -0.000943     -0.002296
      4.76240      2.72560     20.71045        -0.006520     -0.002831     -0.003831
      4.80410      2.76232      3.45407         0.001404      0.003390     -0.004135
      4.79061      2.77085     10.40047         0.002700      0.004760     -0.001434
      4.79010      2.76300     17.27521        -0.000551      0.002165     -0.002151
     -0.02444      5.49994      3.40944         0.001104     -0.001924      0.002586
     -0.00970      5.50910     10.29735        -0.001988     -0.001965      0.001411
     -0.00759      5.50131     17.21630        -0.001120     -0.000798      0.003035
      3.67513      0.24765      1.70358         0.001927      0.001659      0.000787
      3.66365      0.24635      8.61027        -0.000494     -0.000188     -0.000114
      3.67179      0.24876     15.53184         0.000722      0.000901     -0.000857
      1.12189      8.02952      5.16131        -0.000936      0.000840      0.001699
      1.09905      8.02611     12.07147         0.001338      0.000997     -0.001024
      1.11475      8.02280     18.98387         0.000676      0.000562      0.000811
      7.51062      3.04305      1.70417        -0.000152     -0.000287     -0.000901
      7.50043      3.07002      8.62198        -0.000401      0.001062     -0.002270
      7.50374      3.04987     15.52946        -0.001209     -0.000711     -0.002171
     -2.73038      5.23826      5.16118        -0.000431     -0.000324      0.002865
     -2.72192      5.21361     12.07558         0.001050      0.000362      0.001167
     -2.71376      5.20726     18.98199        -0.001098      0.001279      0.001418
      3.16497      4.97023      1.72387         0.000006      0.001270      0.000255
      3.15061      4.94772      8.64429        -0.000204     -0.001321      0.000086
      3.16269      4.97301     15.53901         0.000453     -0.000763     -0.000245
      1.62143      3.30077      5.14374         0.000504     -0.001002      0.000459
      1.62393      3.30534     12.06659        -0.000068     -0.000471     -0.001939
      1.62978      3.31825     18.96704        -0.000378     -0.001435     -0.000689
      4.17797      8.22965      4.20762         0.004427      0.000066      0.010622
     -4.77219      8.27198     13.45409         0.001073     -0.000224     -0.006454
      0.05027      0.00200     20.26179        -0.002459      0.000608     -0.008716
      0.31500      0.01860      2.73745        -0.007209      0.001000      0.007966
      4.71144      8.26791      7.23778        -0.003926     -0.000377     -0.000714
     -4.76920      8.27074     16.69246         0.000591      0.000149      0.005516
 -----------------------------------------------------------------------------------
    total drift:                                0.002576     -0.003445     -0.007584


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63721872 eV

  energy  without entropy=     -934.63721872  energy(sigma->0) =     -934.63721872
 
 d Force = 0.1413491E-03[ 0.139E-03, 0.144E-03]  d Energy = 0.1447997E-03-0.345E-05
 d Force =-0.2198612E-01[-0.219E-01,-0.221E-01]  d Ewald  =-0.2198582E-01-0.297E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.21732      0.55204     -0.08989
      0.55204    -44.04868      0.02912
     -0.08989      0.02912    -45.93846
  FORCES: max atom, RMS     0.015809    0.005409
  FORCE total and by dimension    0.062141    0.015051
  Stress total and by dimension   79.251066   47.217322
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.745E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4152
 eigenvalue spectrum of G is  1.4152


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61310.75 KBytes
  max/ min on nodes  :       5743.27       4783.38

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.13: real time    9.17


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.87: real time    1.88
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.96: real time    1.96

 eigenvalue-minimisations  :  4500
 total energy-change (2. order) :-0.4280558E-04  (-0.2937547E-03)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602867 magnetization 

 Broyden mixing:
  rms(total) = 0.10659E-02    rms(broyden)= 0.10569E-02
  rms(prec ) = 0.10841E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.27053658
  -Hartree energ DENC   =    -17283.68762511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55332638
  PAW double counting   =    101738.47396139  -101734.74320399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61058623
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63726175 eV

  energy without entropy =     -934.63726175  energy(sigma->0) =     -934.63726175


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  4222
 total energy-change (2. order) :-0.6963615E-05  (-0.7758303E-05)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602835 magnetization 

 Broyden mixing:
  rms(total) = 0.47340E-03    rms(broyden)= 0.47107E-03
  rms(prec ) = 0.49702E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9631
  0.9631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.27053658
  -Hartree energ DENC   =    -17283.68920774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55343461
  PAW double counting   =    101738.50959236  -101734.77888757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60906619
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63726872 eV

  energy without entropy =     -934.63726872  energy(sigma->0) =     -934.63726872


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




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  2859
 total energy-change (2. order) : 0.7213093E-06  (-0.2663159E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602779 magnetization 

 Broyden mixing:
  rms(total) = 0.28583E-03    rms(broyden)= 0.28557E-03
  rms(prec ) = 0.30163E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5815
  1.0403  2.1227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.27053658
  -Hartree energ DENC   =    -17283.69047677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55350917
  PAW double counting   =    101738.53066197  -101734.79995785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60787032
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63726799 eV

  energy without entropy =     -934.63726799  energy(sigma->0) =     -934.63726799


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




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.99

 eigenvalue-minimisations  :  2549
 total energy-change (2. order) : 0.9397627E-07  (-0.1474869E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602779 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.27053658
  -Hartree energ DENC   =    -17283.69106453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55352902
  PAW double counting   =    101738.55735772  -101734.82663257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60732334
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63726790 eV

  energy without entropy =     -934.63726790  energy(sigma->0) =     -934.63726790


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




 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 -71.4988       2 -71.4749       3 -71.4847       4 -71.4985       5 -71.4760
       6 -71.4847       7 -71.5213       8 -71.5029       9 -71.4834      10 -71.5386
      11 -71.4680      12 -71.4922      13 -71.5047      14 -71.5290      15 -71.4802
      16 -71.5223      17 -71.4648      18 -71.4987      19 -71.5247      20 -71.4935
      21 -71.4868      22 -71.4930      23 -71.4891      24 -71.4542      25 -71.5117
      26 -71.4877      27 -71.4978      28 -71.4978      29 -71.5018      30 -71.4523
      31 -71.4962      32 -71.4819      33 -71.5030      34 -71.4829      35 -71.5113
      36 -71.4504      37 -71.7363      38 -71.7322      39 -71.7032      40 -71.7573
      41 -71.7285      42 -71.7056      43 -71.7227      44 -71.7510      45 -71.6985
      46 -71.7371      47 -71.7260      48 -71.7116      49 -71.7021      50 -71.7487
      51 -71.6964      52 -71.6961      53 -71.7279      54 -71.7132      55 -71.6968
      56 -71.7096      57 -71.6922      58 -71.6903      59 -71.6951      60 -71.6939
      61 -71.7333      62 -71.7015      63 -71.6923      64 -71.7774      65 -71.6943
      66 -71.6893      67 -71.7168      68 -71.7035      69 -71.6896      70 -71.7530
      71 -71.6890      72 -71.6894      73 -71.2642      74 -71.0286      75 -71.2180
      76 -71.3380      77 -71.0669      78 -71.1101      79 -44.6348      80 -44.6158
      81 -44.6019      82 -44.6961      83 -44.5952      84 -44.6081      85 -44.6802
      86 -44.6021      87 -44.6104      88 -44.7509      89 -44.6136      90 -44.5995
      91 -44.6091      92 -44.6299      93 -44.6021      94 -44.6384      95 -44.5945
      96 -44.6156      97 -44.8550      98 -44.9593      99 -44.9171     100 -44.9824
     101 -44.8279     102 -44.8439     103 -44.8487     104 -44.8435     105 -44.8727
     106 -44.8690     107 -44.8502     108 -44.7725     109 -86.5479     110 -86.5547
     111 -86.5284     112 -86.5558     113 -86.5448     114 -86.5418     115 -86.5670
     116 -86.5538     117 -86.5285     118 -86.5899     119 -86.5403     120 -86.5406
     121 -86.5536     122 -86.5673     123 -86.5270     124 -86.5714     125 -86.5381
     126 -86.5449     127 -36.2328     128 -35.7118     129 -35.7349     130 -36.0883
     131 -35.5911     132 -35.9704
 
 
 
 E-fermi :   2.0971     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0875      2.00000
      2     -36.0648      2.00000
      3     -36.0280      2.00000
      4     -35.9904      2.00000
      5     -35.9892      2.00000
      6     -35.9788      2.00000
      7     -35.9706      2.00000
      8     -35.9690      2.00000
      9     -35.9649      2.00000
     10     -35.9561      2.00000
     11     -35.9434      2.00000
     12     -35.8969      2.00000
     13     -35.8665      2.00000
     14     -35.8237      2.00000
     15     -35.8011      2.00000
     16     -35.7686      2.00000
     17     -35.7619      2.00000
     18     -35.7509      2.00000
     19     -35.7389      2.00000
     20     -35.7377      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7312      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7258      2.00000
     28     -35.7239      2.00000
     29     -35.7186      2.00000
     30     -35.7166      2.00000
     31     -18.3229      2.00000
     32     -18.2988      2.00000
     33     -18.2940      2.00000
     34     -18.2882      2.00000
     35     -18.2720      2.00000
     36     -18.2567      2.00000
     37     -18.2534      2.00000
     38     -18.2495      2.00000
     39     -18.2422      2.00000
     40     -18.2242      2.00000
     41     -18.2166      2.00000
     42     -18.1704      2.00000
     43     -18.1649      2.00000
     44     -18.1593      2.00000
     45     -18.1550      2.00000
     46     -18.1441      2.00000
     47     -18.0726      2.00000
     48     -18.0618      2.00000
     49     -17.5651      2.00000
     50     -17.4485      2.00000
     51     -17.4454      2.00000
     52     -17.3116      2.00000
     53     -17.2905      2.00000
     54     -17.2724      2.00000
     55     -17.2551      2.00000
     56     -17.2514      2.00000
     57     -17.2361      2.00000
     58     -17.2318      2.00000
     59     -17.2249      2.00000
     60     -17.2240      2.00000
     61     -17.2129      2.00000
     62     -17.1865      2.00000
     63     -17.1835      2.00000
     64     -17.1817      2.00000
     65     -17.1781      2.00000
     66     -17.1737      2.00000
     67     -17.1604      2.00000
     68     -17.1432      2.00000
     69     -17.1276      2.00000
     70     -17.1136      2.00000
     71     -17.1092      2.00000
     72     -17.1031      2.00000
     73     -17.0952      2.00000
     74     -17.0859      2.00000
     75     -17.0833      2.00000
     76     -17.0795      2.00000
     77     -17.0749      2.00000
     78     -17.0727      2.00000
     79     -17.0714      2.00000
     80     -17.0578      2.00000
     81     -17.0565      2.00000
     82     -17.0465      2.00000
     83     -17.0402      2.00000
     84     -17.0370      2.00000
     85     -17.0348      2.00000
     86     -17.0289      2.00000
     87     -17.0264      2.00000
     88     -17.0036      2.00000
     89     -16.9895      2.00000
     90     -16.9655      2.00000
     91     -16.9622      2.00000
     92     -16.9551      2.00000
     93     -16.9482      2.00000
     94     -16.9414      2.00000
     95     -16.9355      2.00000
     96     -16.9131      2.00000
     97     -16.9042      2.00000
     98     -16.8992      2.00000
     99     -16.8953      2.00000
    100     -16.8931      2.00000
    101     -16.8898      2.00000
    102     -16.8849      2.00000
    103     -16.8802      2.00000
    104     -16.8757      2.00000
    105     -16.8737      2.00000
    106     -16.8724      2.00000
    107     -16.8687      2.00000
    108     -16.8606      2.00000
    109     -16.8556      2.00000
    110     -16.8542      2.00000
    111     -16.8470      2.00000
    112     -16.8422      2.00000
    113     -16.8376      2.00000
    114     -16.8362      2.00000
    115     -16.8306      2.00000
    116     -16.8097      2.00000
    117     -16.8048      2.00000
    118     -16.7939      2.00000
    119     -16.7877      2.00000
    120     -16.7807      2.00000
    121     -16.7802      2.00000
    122     -16.7386      2.00000
    123     -16.7316      2.00000
    124     -16.7057      2.00000
    125     -16.6948      2.00000
    126     -16.6919      2.00000
    127     -16.6899      2.00000
    128     -16.6886      2.00000
    129     -16.6855      2.00000
    130     -16.6814      2.00000
    131     -16.6464      2.00000
    132     -16.6417      2.00000
    133     -16.6396      2.00000
    134     -16.6315      2.00000
    135     -16.6103      2.00000
    136     -16.6102      2.00000
    137     -16.5991      2.00000
    138     -16.5962      2.00000
    139     -15.5866      2.00000
    140     -15.4469      2.00000
    141     -15.4384      2.00000
    142     -15.4357      2.00000
    143     -15.4258      2.00000
    144     -15.3871      2.00000
    145     -15.3837      2.00000
    146     -15.3780      2.00000
    147     -15.3716      2.00000
    148     -15.3636      2.00000
    149     -15.3540      2.00000
    150     -15.3445      2.00000
    151     -15.3206      2.00000
    152     -15.3170      2.00000
    153     -15.3115      2.00000
    154     -15.3085      2.00000
    155     -15.2623      2.00000
    156     -15.2410      2.00000
    157     -15.2378      2.00000
    158     -15.2351      2.00000
    159     -15.2281      2.00000
    160     -15.2265      2.00000
    161     -15.2196      2.00000
    162     -15.2055      2.00000
    163     -15.2035      2.00000
    164     -15.1917      2.00000
    165     -15.1889      2.00000
    166     -15.1852      2.00000
    167     -15.1816      2.00000
    168     -15.1771      2.00000
    169     -15.1700      2.00000
    170     -15.1676      2.00000
    171     -15.1627      2.00000
    172     -15.1543      2.00000
    173     -15.1433      2.00000
    174     -15.1397      2.00000
    175     -15.1210      2.00000
    176     -15.0944      2.00000
    177     -15.0938      2.00000
    178     -15.0904      2.00000
    179     -15.0874      2.00000
    180     -15.0836      2.00000
    181     -15.0807      2.00000
    182     -15.0558      2.00000
    183     -15.0549      2.00000
    184     -15.0453      2.00000
    185     -15.0406      2.00000
    186     -15.0356      2.00000
    187     -15.0321      2.00000
    188     -15.0158      2.00000
    189     -15.0106      2.00000
    190     -14.9583      2.00000
    191     -14.9503      2.00000
    192     -14.9483      2.00000
    193     -14.9332      2.00000
    194     -14.8055      2.00000
    195     -14.7885      2.00000
    196     -14.6664      2.00000
    197     -14.6369      2.00000
    198     -14.5947      2.00000
    199      -5.3284      2.00000
    200      -5.1806      2.00000
    201      -5.1789      2.00000
    202      -5.0021      2.00000
    203      -4.9982      2.00000
    204      -4.9322      2.00000
    205      -4.9278      2.00000
    206      -4.9112      2.00000
    207      -4.9091      2.00000
    208      -4.9030      2.00000
    209      -4.8962      2.00000
    210      -4.8526      2.00000
    211      -4.8432      2.00000
    212      -4.8284      2.00000
    213      -4.8242      2.00000
    214      -4.8230      2.00000
    215      -4.8125      2.00000
    216      -4.8105      2.00000
    217      -3.2915      2.00000
    218      -3.1302      2.00000
    219      -3.0814      2.00000
    220      -3.0739      2.00000
    221      -3.0415      2.00000
    222      -3.0245      2.00000
    223      -3.0183      2.00000
    224      -3.0150      2.00000
    225      -3.0096      2.00000
    226      -2.9926      2.00000
    227      -2.9892      2.00000
    228      -2.9838      2.00000
    229      -2.9819      2.00000
    230      -2.9792      2.00000
    231      -2.9750      2.00000
    232      -2.9359      2.00000
    233      -2.9309      2.00000
    234      -2.9246      2.00000
    235      -2.8689      2.00000
    236      -2.8598      2.00000
    237      -2.8059      2.00000
    238      -2.7818      2.00000
    239      -2.7733      2.00000
    240      -2.7463      2.00000
    241      -2.7445      2.00000
    242      -2.7263      2.00000
    243      -2.6908      2.00000
    244      -2.6516      2.00000
    245      -2.6448      2.00000
    246      -2.6433      2.00000
    247      -2.6385      2.00000
    248      -2.6299      2.00000
    249      -2.6133      2.00000
    250      -2.6011      2.00000
    251      -2.5734      2.00000
    252      -2.5588      2.00000
    253      -2.5521      2.00000
    254      -2.5476      2.00000
    255      -2.5438      2.00000
    256      -2.5415      2.00000
    257      -2.5052      2.00000
    258      -2.4808      2.00000
    259      -2.4733      2.00000
    260      -2.4683      2.00000
    261      -2.4608      2.00000
    262      -2.4579      2.00000
    263      -2.4430      2.00000
    264      -2.4252      2.00000
    265      -2.4238      2.00000
    266      -2.4192      2.00000
    267      -2.4114      2.00000
    268      -2.4104      2.00000
    269      -2.4043      2.00000
    270      -2.3579      2.00000
    271      -2.3333      2.00000
    272      -2.3304      2.00000
    273      -2.3011      2.00000
    274      -2.0391      2.00000
    275      -1.9026      2.00000
    276      -1.7406      2.00000
    277      -1.1078      2.00000
    278      -1.0912      2.00000
    279      -1.0817      2.00000
    280      -1.0576      2.00000
    281      -1.0431      2.00000
    282      -1.0098      2.00000
    283      -0.8877      2.00000
    284      -0.8734      2.00000
    285      -0.8691      2.00000
    286      -0.8585      2.00000
    287      -0.7942      2.00000
    288      -0.7848      2.00000
    289      -0.7463      2.00000
    290      -0.7359      2.00000
    291      -0.7174      2.00000
    292      -0.6923      2.00000
    293      -0.6870      2.00000
    294      -0.6849      2.00000
    295      -0.6729      2.00000
    296      -0.6656      2.00000
    297      -0.6490      2.00000
    298      -0.6136      2.00000
    299      -0.5308      2.00000
    300      -0.5187      2.00000
    301      -0.5152      2.00000
    302      -0.5055      2.00000
    303      -0.5041      2.00000
    304      -0.4983      2.00000
    305      -0.4938      2.00000
    306      -0.4717      2.00000
    307      -0.4640      2.00000
    308      -0.4616      2.00000
    309      -0.4528      2.00000
    310      -0.4452      2.00000
    311      -0.4356      2.00000
    312      -0.4024      2.00000
    313      -0.3986      2.00000
    314      -0.3903      2.00000
    315      -0.3802      2.00000
    316      -0.3606      2.00000
    317      -0.3517      2.00000
    318      -0.3469      2.00000
    319      -0.3343      2.00000
    320      -0.3240      2.00000
    321      -0.3155      2.00000
    322      -0.2986      2.00000
    323      -0.2956      2.00000
    324      -0.2788      2.00000
    325      -0.2699      2.00000
    326      -0.2618      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0616      2.00000
    330      -0.0579      2.00000
    331       0.0078      2.00000
    332       0.0176      2.00000
    333       0.0392      2.00000
    334       0.0434      2.00000
    335       0.0464      2.00000
    336       0.0493      2.00000
    337       0.0521      2.00000
    338       0.0997      2.00000
    339       0.1047      2.00000
    340       0.1171      2.00000
    341       0.1228      2.00000
    342       0.1296      2.00000
    343       0.1374      2.00000
    344       0.1741      2.00000
    345       0.1838      2.00000
    346       0.1895      2.00000
    347       0.1917      2.00000
    348       0.1965      2.00000
    349       0.2042      2.00000
    350       0.2060      2.00000
    351       0.2389      2.00000
    352       0.2461      2.00000
    353       0.2560      2.00000
    354       0.2627      2.00000
    355       0.2763      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2955      2.00000
    359       0.3755      2.00000
    360       0.3898      2.00000
    361       0.4082      2.00000
    362       0.4132      2.00000
    363       0.4216      2.00000
    364       0.4568      2.00000
    365       0.4720      2.00000
    366       0.6859      2.00000
    367       0.8716      2.00000
    368       0.8950      2.00000
    369       0.9253      2.00000
    370       0.9447      2.00000
    371       0.9503      2.00000
    372       0.9609      2.00000
    373       0.9812      2.00000
    374       0.9913      2.00000
    375       0.9928      2.00000
    376       0.9971      2.00000
    377       1.0263      2.00000
    378       1.0398      2.00000
    379       1.0644      2.00000
    380       1.1282      2.00000
    381       1.1315      2.00000
    382       1.1902      2.00000
    383       1.1972      2.00000
    384       1.2048      2.00000
    385       1.2415      2.00000
    386       1.2421      2.00000
    387       1.2497      2.00000
    388       1.2528      2.00000
    389       1.2566      2.00000
    390       1.2596      2.00000
    391       1.2671      2.00000
    392       1.2704      2.00000
    393       1.2968      2.00000
    394       1.3009      2.00000
    395       1.3075      2.00000
    396       1.3087      2.00000
    397       1.3213      2.00000
    398       1.3399      2.00000
    399       1.3623      2.00000
    400       1.3772      2.00000
    401       1.3837      2.00000
    402       1.3979      2.00000
    403       1.4089      2.00000
    404       1.4271      2.00000
    405       1.4305      2.00000
    406       1.4433      2.00000
    407       1.4577      2.00000
    408       1.4852      2.00000
    409       1.4906      2.00000
    410       1.5311      2.00000
    411       1.5383      2.00000
    412       1.5399      2.00000
    413       1.5692      2.00000
    414       1.5703      2.00000
    415       1.6324      2.00000
    416       1.6356      2.00000
    417       1.6458      2.00000
    418       1.6542      2.00000
    419       1.6587      2.00000
    420       1.6804      2.00000
    421       1.6880      2.00000
    422       1.6884      2.00000
    423       1.6986      2.00000
    424       1.7088      2.00000
    425       1.7178      2.00000
    426       1.7280      2.00000
    427       1.7371      2.00000
    428       1.7442      2.00000
    429       1.7676      2.00000
    430       1.7836      2.00000
    431       1.8019      2.00000
    432       1.8070      2.00000
    433       7.1156      0.00000
    434       7.7029      0.00000
    435       7.8083      0.00000
    436       8.1710      0.00000
    437       8.3831      0.00000
    438       8.4676      0.00000
    439       8.4944      0.00000
    440       8.5165      0.00000
    441       8.5377      0.00000
    442       8.5619      0.00000
    443       8.5653      0.00000
    444       8.5779      0.00000
    445       8.5858      0.00000
    446       8.5981      0.00000
    447       8.6350      0.00000
    448       8.6473      0.00000
    449       8.6720      0.00000
    450       8.6958      0.00000
    451       8.7216      0.00000
    452       8.7270      0.00000
    453       8.7346      0.00000
    454       8.7414      0.00000
    455       8.7843      0.00000
    456       8.8036      0.00000
    457       8.8889      0.00000
    458       8.9248      0.00000
    459       8.9338      0.00000
    460       8.9826      0.00000
    461       9.0185      0.00000
    462       9.0323      0.00000
    463       9.0357      0.00000
    464       9.0504      0.00000
    465       9.0549      0.00000
    466       9.0637      0.00000
    467       9.0752      0.00000
    468       9.0824      0.00000
    469       9.0906      0.00000
    470       9.1275      0.00000
    471       9.1384      0.00000
    472       9.1598      0.00000
    473       9.1914      0.00000
    474       9.2015      0.00000
    475       9.2193      0.00000
    476       9.2357      0.00000
    477       9.2427      0.00000
    478       9.2446      0.00000
    479       9.2585      0.00000
    480       9.2601      0.00000
    481       9.2647      0.00000
    482       9.2796      0.00000
    483       9.2855      0.00000
    484       9.2961      0.00000
    485       9.3262      0.00000
    486       9.3382      0.00000
    487       9.3573      0.00000
    488       9.3717      0.00000
    489       9.3814      0.00000
    490       9.4686      0.00000
    491       9.4931      0.00000
    492       9.5004      0.00000
    493       9.5075      0.00000
    494       9.5222      0.00000
    495       9.5259      0.00000
    496       9.5356      0.00000
    497       9.5398      0.00000
    498       9.5495      0.00000
    499       9.5555      0.00000
    500       9.5664      0.00000
    501       9.5715      0.00000
    502       9.5783      0.00000
    503       9.5896      0.00000
    504       9.5951      0.00000
    505       9.6093      0.00000
    506       9.6151      0.00000
    507       9.6337      0.00000
    508       9.6467      0.00000
    509       9.6621      0.00000
    510       9.6672      0.00000
    511       9.6751      0.00000
    512       9.6776      0.00000
    513       9.6959      0.00000
    514       9.6985      0.00000
    515       9.7063      0.00000
    516       9.7261      0.00000
    517       9.7376      0.00000
    518       9.7458      0.00000
    519       9.7858      0.00000
    520       9.7997      0.00000
    521       9.8020      0.00000
    522       9.8212      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0875      2.00000
      2     -36.0648      2.00000
      3     -36.0280      2.00000
      4     -35.9904      2.00000
      5     -35.9892      2.00000
      6     -35.9788      2.00000
      7     -35.9706      2.00000
      8     -35.9690      2.00000
      9     -35.9649      2.00000
     10     -35.9561      2.00000
     11     -35.9435      2.00000
     12     -35.8969      2.00000
     13     -35.8665      2.00000
     14     -35.8237      2.00000
     15     -35.8011      2.00000
     16     -35.7686      2.00000
     17     -35.7619      2.00000
     18     -35.7509      2.00000
     19     -35.7389      2.00000
     20     -35.7377      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7312      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7258      2.00000
     28     -35.7239      2.00000
     29     -35.7186      2.00000
     30     -35.7166      2.00000
     31     -18.3193      2.00000
     32     -18.3035      2.00000
     33     -18.2923      2.00000
     34     -18.2891      2.00000
     35     -18.2812      2.00000
     36     -18.2779      2.00000
     37     -18.2584      2.00000
     38     -18.2480      2.00000
     39     -18.2335      2.00000
     40     -18.2261      2.00000
     41     -18.2175      2.00000
     42     -18.2059      2.00000
     43     -18.1639      2.00000
     44     -18.1621      2.00000
     45     -18.1274      2.00000
     46     -18.1225      2.00000
     47     -18.1157      2.00000
     48     -18.0241      2.00000
     49     -17.4195      2.00000
     50     -17.3958      2.00000
     51     -17.3686      2.00000
     52     -17.3656      2.00000
     53     -17.3488      2.00000
     54     -17.3428      2.00000
     55     -17.2813      2.00000
     56     -17.2533      2.00000
     57     -17.2429      2.00000
     58     -17.2273      2.00000
     59     -17.2238      2.00000
     60     -17.2225      2.00000
     61     -17.2101      2.00000
     62     -17.2025      2.00000
     63     -17.1938      2.00000
     64     -17.1806      2.00000
     65     -17.1722      2.00000
     66     -17.1619      2.00000
     67     -17.1552      2.00000
     68     -17.1489      2.00000
     69     -17.1408      2.00000
     70     -17.1312      2.00000
     71     -17.1231      2.00000
     72     -17.1205      2.00000
     73     -17.1114      2.00000
     74     -17.1078      2.00000
     75     -17.1014      2.00000
     76     -17.0895      2.00000
     77     -17.0778      2.00000
     78     -17.0580      2.00000
     79     -17.0566      2.00000
     80     -17.0526      2.00000
     81     -17.0456      2.00000
     82     -17.0425      2.00000
     83     -17.0375      2.00000
     84     -17.0352      2.00000
     85     -17.0184      2.00000
     86     -17.0162      2.00000
     87     -17.0032      2.00000
     88     -16.9942      2.00000
     89     -16.9892      2.00000
     90     -16.9750      2.00000
     91     -16.9641      2.00000
     92     -16.9511      2.00000
     93     -16.9394      2.00000
     94     -16.9362      2.00000
     95     -16.9233      2.00000
     96     -16.9209      2.00000
     97     -16.9147      2.00000
     98     -16.9094      2.00000
     99     -16.9011      2.00000
    100     -16.8967      2.00000
    101     -16.8894      2.00000
    102     -16.8868      2.00000
    103     -16.8859      2.00000
    104     -16.8854      2.00000
    105     -16.8699      2.00000
    106     -16.8667      2.00000
    107     -16.8625      2.00000
    108     -16.8603      2.00000
    109     -16.8582      2.00000
    110     -16.8509      2.00000
    111     -16.8447      2.00000
    112     -16.8415      2.00000
    113     -16.8346      2.00000
    114     -16.8277      2.00000
    115     -16.8247      2.00000
    116     -16.8052      2.00000
    117     -16.7971      2.00000
    118     -16.7947      2.00000
    119     -16.7889      2.00000
    120     -16.7838      2.00000
    121     -16.7821      2.00000
    122     -16.7635      2.00000
    123     -16.7400      2.00000
    124     -16.7309      2.00000
    125     -16.7162      2.00000
    126     -16.7106      2.00000
    127     -16.6884      2.00000
    128     -16.6780      2.00000
    129     -16.6609      2.00000
    130     -16.6583      2.00000
    131     -16.6441      2.00000
    132     -16.6359      2.00000
    133     -16.6261      2.00000
    134     -16.6246      2.00000
    135     -16.6202      2.00000
    136     -16.6186      2.00000
    137     -16.6019      2.00000
    138     -16.6002      2.00000
    139     -15.5172      2.00000
    140     -15.4817      2.00000
    141     -15.4311      2.00000
    142     -15.4252      2.00000
    143     -15.4201      2.00000
    144     -15.4174      2.00000
    145     -15.3850      2.00000
    146     -15.3828      2.00000
    147     -15.3720      2.00000
    148     -15.3535      2.00000
    149     -15.3498      2.00000
    150     -15.3442      2.00000
    151     -15.3420      2.00000
    152     -15.3257      2.00000
    153     -15.3155      2.00000
    154     -15.3103      2.00000
    155     -15.3060      2.00000
    156     -15.3020      2.00000
    157     -15.2616      2.00000
    158     -15.2571      2.00000
    159     -15.2526      2.00000
    160     -15.2511      2.00000
    161     -15.2185      2.00000
    162     -15.2163      2.00000
    163     -15.2088      2.00000
    164     -15.2059      2.00000
    165     -15.2003      2.00000
    166     -15.1948      2.00000
    167     -15.1800      2.00000
    168     -15.1762      2.00000
    169     -15.1664      2.00000
    170     -15.1621      2.00000
    171     -15.1334      2.00000
    172     -15.1248      2.00000
    173     -15.1153      2.00000
    174     -15.1101      2.00000
    175     -15.1049      2.00000
    176     -15.0902      2.00000
    177     -15.0835      2.00000
    178     -15.0787      2.00000
    179     -15.0740      2.00000
    180     -15.0676      2.00000
    181     -15.0653      2.00000
    182     -15.0626      2.00000
    183     -15.0576      2.00000
    184     -15.0491      2.00000
    185     -15.0457      2.00000
    186     -15.0396      2.00000
    187     -15.0366      2.00000
    188     -15.0020      2.00000
    189     -14.9969      2.00000
    190     -14.9727      2.00000
    191     -14.9528      2.00000
    192     -14.9479      2.00000
    193     -14.9040      2.00000
    194     -14.7883      2.00000
    195     -14.7769      2.00000
    196     -14.6656      2.00000
    197     -14.6351      2.00000
    198     -14.5920      2.00000
    199      -5.1920      2.00000
    200      -5.1261      2.00000
    201      -5.0830      2.00000
    202      -5.0759      2.00000
    203      -5.0093      2.00000
    204      -5.0046      2.00000
    205      -4.9958      2.00000
    206      -4.9343      2.00000
    207      -4.9278      2.00000
    208      -4.9226      2.00000
    209      -4.9179      2.00000
    210      -4.9026      2.00000
    211      -4.8448      2.00000
    212      -4.8444      2.00000
    213      -4.8228      2.00000
    214      -4.7905      2.00000
    215      -4.7870      2.00000
    216      -4.7380      2.00000
    217      -3.3129      2.00000
    218      -3.2684      2.00000
    219      -3.2516      2.00000
    220      -3.2212      2.00000
    221      -3.2101      2.00000
    222      -3.1926      2.00000
    223      -3.1889      2.00000
    224      -3.0141      2.00000
    225      -2.9973      2.00000
    226      -2.9811      2.00000
    227      -2.9700      2.00000
    228      -2.9616      2.00000
    229      -2.9522      2.00000
    230      -2.9354      2.00000
    231      -2.8929      2.00000
    232      -2.8850      2.00000
    233      -2.8752      2.00000
    234      -2.8652      2.00000
    235      -2.8628      2.00000
    236      -2.8506      2.00000
    237      -2.8438      2.00000
    238      -2.8211      2.00000
    239      -2.8106      2.00000
    240      -2.8002      2.00000
    241      -2.7911      2.00000
    242      -2.7876      2.00000
    243      -2.7383      2.00000
    244      -2.7209      2.00000
    245      -2.6670      2.00000
    246      -2.6479      2.00000
    247      -2.6409      2.00000
    248      -2.6184      2.00000
    249      -2.6144      2.00000
    250      -2.6125      2.00000
    251      -2.5888      2.00000
    252      -2.5778      2.00000
    253      -2.5595      2.00000
    254      -2.5362      2.00000
    255      -2.4875      2.00000
    256      -2.4707      2.00000
    257      -2.4557      2.00000
    258      -2.4495      2.00000
    259      -2.4440      2.00000
    260      -2.4334      2.00000
    261      -2.4284      2.00000
    262      -2.4172      2.00000
    263      -2.4152      2.00000
    264      -2.3793      2.00000
    265      -2.3707      2.00000
    266      -2.3528      2.00000
    267      -2.3392      2.00000
    268      -2.3350      2.00000
    269      -2.3285      2.00000
    270      -2.3198      2.00000
    271      -2.2825      2.00000
    272      -2.2585      2.00000
    273      -2.2180      2.00000
    274      -2.0392      2.00000
    275      -1.8979      2.00000
    276      -1.7180      2.00000
    277      -1.0568      2.00000
    278      -0.9889      2.00000
    279      -0.9829      2.00000
    280      -0.9822      2.00000
    281      -0.9773      2.00000
    282      -0.9675      2.00000
    283      -0.9484      2.00000
    284      -0.8413      2.00000
    285      -0.8401      2.00000
    286      -0.8252      2.00000
    287      -0.8001      2.00000
    288      -0.7951      2.00000
    289      -0.7887      2.00000
    290      -0.7759      2.00000
    291      -0.7542      2.00000
    292      -0.6704      2.00000
    293      -0.6672      2.00000
    294      -0.6179      2.00000
    295      -0.6130      2.00000
    296      -0.5864      2.00000
    297      -0.5740      2.00000
    298      -0.5716      2.00000
    299      -0.5554      2.00000
    300      -0.5527      2.00000
    301      -0.5522      2.00000
    302      -0.5494      2.00000
    303      -0.5332      2.00000
    304      -0.4942      2.00000
    305      -0.4904      2.00000
    306      -0.4816      2.00000
    307      -0.4739      2.00000
    308      -0.4700      2.00000
    309      -0.4572      2.00000
    310      -0.4502      2.00000
    311      -0.4449      2.00000
    312      -0.4387      2.00000
    313      -0.4054      2.00000
    314      -0.3941      2.00000
    315      -0.3912      2.00000
    316      -0.3542      2.00000
    317      -0.3473      2.00000
    318      -0.3274      2.00000
    319      -0.3235      2.00000
    320      -0.3145      2.00000
    321      -0.3077      2.00000
    322      -0.2968      2.00000
    323      -0.2754      2.00000
    324      -0.2538      2.00000
    325      -0.2482      2.00000
    326      -0.2458      2.00000
    327      -0.2157      2.00000
    328      -0.1949      2.00000
    329      -0.1906      2.00000
    330      -0.1481      2.00000
    331      -0.1060      2.00000
    332      -0.0897      2.00000
    333      -0.0536      2.00000
    334      -0.0512      2.00000
    335      -0.0395      2.00000
    336      -0.0339      2.00000
    337       0.0329      2.00000
    338       0.0487      2.00000
    339       0.0681      2.00000
    340       0.0935      2.00000
    341       0.1042      2.00000
    342       0.1072      2.00000
    343       0.1413      2.00000
    344       0.1450      2.00000
    345       0.1598      2.00000
    346       0.1722      2.00000
    347       0.1743      2.00000
    348       0.1874      2.00000
    349       0.2130      2.00000
    350       0.2172      2.00000
    351       0.2296      2.00000
    352       0.2344      2.00000
    353       0.2788      2.00000
    354       0.3065      2.00000
    355       0.3221      2.00000
    356       0.3302      2.00000
    357       0.3344      2.00000
    358       0.4247      2.00000
    359       0.4322      2.00000
    360       0.4467      2.00000
    361       0.4813      2.00000
    362       0.4874      2.00000
    363       0.5011      2.00000
    364       0.5087      2.00000
    365       0.5194      2.00000
    366       0.5705      2.00000
    367       0.8387      2.00000
    368       0.8850      2.00000
    369       0.9094      2.00000
    370       0.9296      2.00000
    371       0.9449      2.00000
    372       0.9690      2.00000
    373       1.0050      2.00000
    374       1.0339      2.00000
    375       1.0512      2.00000
    376       1.0863      2.00000
    377       1.0963      2.00000
    378       1.0973      2.00000
    379       1.1232      2.00000
    380       1.1405      2.00000
    381       1.1597      2.00000
    382       1.1714      2.00000
    383       1.1831      2.00000
    384       1.1998      2.00000
    385       1.2076      2.00000
    386       1.2118      2.00000
    387       1.2254      2.00000
    388       1.2327      2.00000
    389       1.2460      2.00000
    390       1.2613      2.00000
    391       1.2665      2.00000
    392       1.2774      2.00000
    393       1.2918      2.00000
    394       1.3064      2.00000
    395       1.3146      2.00000
    396       1.3209      2.00000
    397       1.3439      2.00000
    398       1.3474      2.00000
    399       1.3552      2.00000
    400       1.3689      2.00000
    401       1.3781      2.00000
    402       1.3840      2.00000
    403       1.4075      2.00000
    404       1.4164      2.00000
    405       1.4356      2.00000
    406       1.4429      2.00000
    407       1.4681      2.00000
    408       1.4753      2.00000
    409       1.4831      2.00000
    410       1.4923      2.00000
    411       1.5042      2.00000
    412       1.5189      2.00000
    413       1.5396      2.00000
    414       1.5455      2.00000
    415       1.5548      2.00000
    416       1.5639      2.00000
    417       1.5771      2.00000
    418       1.5811      2.00000
    419       1.5870      2.00000
    420       1.6003      2.00000
    421       1.6142      2.00000
    422       1.6335      2.00000
    423       1.6359      2.00000
    424       1.6722      2.00000
    425       1.6739      2.00000
    426       1.7350      2.00000
    427       1.7658      2.00000
    428       1.7758      2.00000
    429       1.7914      2.00000
    430       1.7967      2.00000
    431       1.8056      2.00000
    432       1.8216      2.00000
    433       7.6684      0.00000
    434       8.0949      0.00000
    435       8.1079      0.00000
    436       8.1516      0.00000
    437       8.2604      0.00000
    438       8.4186      0.00000
    439       8.4345      0.00000
    440       8.4520      0.00000
    441       8.4660      0.00000
    442       8.4905      0.00000
    443       8.5130      0.00000
    444       8.5601      0.00000
    445       8.5679      0.00000
    446       8.6112      0.00000
    447       8.6299      0.00000
    448       8.6552      0.00000
    449       8.6985      0.00000
    450       8.7496      0.00000
    451       8.7743      0.00000
    452       8.7855      0.00000
    453       8.8134      0.00000
    454       8.8466      0.00000
    455       8.8685      0.00000
    456       8.8725      0.00000
    457       8.8804      0.00000
    458       8.9006      0.00000
    459       8.9140      0.00000
    460       8.9438      0.00000
    461       8.9491      0.00000
    462       8.9805      0.00000
    463       8.9898      0.00000
    464       8.9933      0.00000
    465       9.0079      0.00000
    466       9.0534      0.00000
    467       9.0751      0.00000
    468       9.0922      0.00000
    469       9.1274      0.00000
    470       9.1362      0.00000
    471       9.1412      0.00000
    472       9.1557      0.00000
    473       9.1676      0.00000
    474       9.1971      0.00000
    475       9.2193      0.00000
    476       9.2258      0.00000
    477       9.2419      0.00000
    478       9.2545      0.00000
    479       9.2679      0.00000
    480       9.2763      0.00000
    481       9.3099      0.00000
    482       9.3183      0.00000
    483       9.3311      0.00000
    484       9.3454      0.00000
    485       9.3482      0.00000
    486       9.3570      0.00000
    487       9.3685      0.00000
    488       9.3771      0.00000
    489       9.3841      0.00000
    490       9.3946      0.00000
    491       9.4078      0.00000
    492       9.4148      0.00000
    493       9.4155      0.00000
    494       9.4316      0.00000
    495       9.4424      0.00000
    496       9.4465      0.00000
    497       9.4607      0.00000
    498       9.4667      0.00000
    499       9.4750      0.00000
    500       9.4835      0.00000
    501       9.4958      0.00000
    502       9.5145      0.00000
    503       9.5214      0.00000
    504       9.5349      0.00000
    505       9.5600      0.00000
    506       9.5894      0.00000
    507       9.5937      0.00000
    508       9.5987      0.00000
    509       9.6445      0.00000
    510       9.6464      0.00000
    511       9.6684      0.00000
    512       9.6803      0.00000
    513       9.7043      0.00000
    514       9.7212      0.00000
    515       9.7356      0.00000
    516       9.7491      0.00000
    517       9.7557      0.00000
    518       9.7989      0.00000
    519       9.8077      0.00000
    520       9.8306      0.00000
    521       9.8355      0.00000
    522       9.8674      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0875      2.00000
      2     -36.0648      2.00000
      3     -36.0280      2.00000
      4     -35.9904      2.00000
      5     -35.9892      2.00000
      6     -35.9788      2.00000
      7     -35.9706      2.00000
      8     -35.9690      2.00000
      9     -35.9649      2.00000
     10     -35.9561      2.00000
     11     -35.9435      2.00000
     12     -35.8969      2.00000
     13     -35.8665      2.00000
     14     -35.8237      2.00000
     15     -35.8011      2.00000
     16     -35.7686      2.00000
     17     -35.7619      2.00000
     18     -35.7509      2.00000
     19     -35.7389      2.00000
     20     -35.7377      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7312      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7258      2.00000
     28     -35.7239      2.00000
     29     -35.7186      2.00000
     30     -35.7166      2.00000
     31     -18.3232      2.00000
     32     -18.3082      2.00000
     33     -18.2983      2.00000
     34     -18.2912      2.00000
     35     -18.2828      2.00000
     36     -18.2763      2.00000
     37     -18.2605      2.00000
     38     -18.2451      2.00000
     39     -18.2271      2.00000
     40     -18.2166      2.00000
     41     -18.2047      2.00000
     42     -18.2037      2.00000
     43     -18.1640      2.00000
     44     -18.1541      2.00000
     45     -18.1339      2.00000
     46     -18.1307      2.00000
     47     -18.1151      2.00000
     48     -18.0332      2.00000
     49     -17.4149      2.00000
     50     -17.4012      2.00000
     51     -17.3702      2.00000
     52     -17.3649      2.00000
     53     -17.3497      2.00000
     54     -17.3468      2.00000
     55     -17.2770      2.00000
     56     -17.2524      2.00000
     57     -17.2450      2.00000
     58     -17.2286      2.00000
     59     -17.2243      2.00000
     60     -17.2180      2.00000
     61     -17.2116      2.00000
     62     -17.2004      2.00000
     63     -17.1946      2.00000
     64     -17.1800      2.00000
     65     -17.1744      2.00000
     66     -17.1632      2.00000
     67     -17.1535      2.00000
     68     -17.1469      2.00000
     69     -17.1391      2.00000
     70     -17.1314      2.00000
     71     -17.1253      2.00000
     72     -17.1194      2.00000
     73     -17.1140      2.00000
     74     -17.1121      2.00000
     75     -17.1046      2.00000
     76     -17.0814      2.00000
     77     -17.0766      2.00000
     78     -17.0607      2.00000
     79     -17.0574      2.00000
     80     -17.0502      2.00000
     81     -17.0451      2.00000
     82     -17.0420      2.00000
     83     -17.0404      2.00000
     84     -17.0358      2.00000
     85     -17.0160      2.00000
     86     -17.0097      2.00000
     87     -17.0039      2.00000
     88     -16.9947      2.00000
     89     -16.9878      2.00000
     90     -16.9759      2.00000
     91     -16.9628      2.00000
     92     -16.9559      2.00000
     93     -16.9482      2.00000
     94     -16.9351      2.00000
     95     -16.9239      2.00000
     96     -16.9197      2.00000
     97     -16.9186      2.00000
     98     -16.9040      2.00000
     99     -16.8992      2.00000
    100     -16.8969      2.00000
    101     -16.8920      2.00000
    102     -16.8879      2.00000
    103     -16.8860      2.00000
    104     -16.8770      2.00000
    105     -16.8704      2.00000
    106     -16.8675      2.00000
    107     -16.8618      2.00000
    108     -16.8586      2.00000
    109     -16.8551      2.00000
    110     -16.8526      2.00000
    111     -16.8483      2.00000
    112     -16.8406      2.00000
    113     -16.8368      2.00000
    114     -16.8309      2.00000
    115     -16.8176      2.00000
    116     -16.8050      2.00000
    117     -16.8016      2.00000
    118     -16.7987      2.00000
    119     -16.7932      2.00000
    120     -16.7867      2.00000
    121     -16.7805      2.00000
    122     -16.7641      2.00000
    123     -16.7309      2.00000
    124     -16.7244      2.00000
    125     -16.7178      2.00000
    126     -16.7119      2.00000
    127     -16.6881      2.00000
    128     -16.6784      2.00000
    129     -16.6631      2.00000
    130     -16.6567      2.00000
    131     -16.6435      2.00000
    132     -16.6367      2.00000
    133     -16.6256      2.00000
    134     -16.6253      2.00000
    135     -16.6215      2.00000
    136     -16.6177      2.00000
    137     -16.6030      2.00000
    138     -16.5990      2.00000
    139     -15.5219      2.00000
    140     -15.4879      2.00000
    141     -15.4304      2.00000
    142     -15.4264      2.00000
    143     -15.4218      2.00000
    144     -15.4192      2.00000
    145     -15.3910      2.00000
    146     -15.3820      2.00000
    147     -15.3649      2.00000
    148     -15.3494      2.00000
    149     -15.3457      2.00000
    150     -15.3360      2.00000
    151     -15.3340      2.00000
    152     -15.3290      2.00000
    153     -15.3179      2.00000
    154     -15.3102      2.00000
    155     -15.3064      2.00000
    156     -15.2977      2.00000
    157     -15.2701      2.00000
    158     -15.2605      2.00000
    159     -15.2504      2.00000
    160     -15.2422      2.00000
    161     -15.2214      2.00000
    162     -15.2141      2.00000
    163     -15.2095      2.00000
    164     -15.2071      2.00000
    165     -15.2013      2.00000
    166     -15.1952      2.00000
    167     -15.1706      2.00000
    168     -15.1674      2.00000
    169     -15.1646      2.00000
    170     -15.1560      2.00000
    171     -15.1388      2.00000
    172     -15.1320      2.00000
    173     -15.1180      2.00000
    174     -15.1110      2.00000
    175     -15.1043      2.00000
    176     -15.0917      2.00000
    177     -15.0817      2.00000
    178     -15.0797      2.00000
    179     -15.0767      2.00000
    180     -15.0673      2.00000
    181     -15.0664      2.00000
    182     -15.0599      2.00000
    183     -15.0536      2.00000
    184     -15.0504      2.00000
    185     -15.0485      2.00000
    186     -15.0418      2.00000
    187     -15.0322      2.00000
    188     -15.0016      2.00000
    189     -14.9967      2.00000
    190     -14.9731      2.00000
    191     -14.9604      2.00000
    192     -14.9511      2.00000
    193     -14.9049      2.00000
    194     -14.7889      2.00000
    195     -14.7798      2.00000
    196     -14.6658      2.00000
    197     -14.6350      2.00000
    198     -14.5922      2.00000
    199      -5.1991      2.00000
    200      -5.1219      2.00000
    201      -5.0860      2.00000
    202      -5.0810      2.00000
    203      -5.0028      2.00000
    204      -4.9977      2.00000
    205      -4.9938      2.00000
    206      -4.9376      2.00000
    207      -4.9243      2.00000
    208      -4.9224      2.00000
    209      -4.9151      2.00000
    210      -4.9041      2.00000
    211      -4.8512      2.00000
    212      -4.8440      2.00000
    213      -4.8230      2.00000
    214      -4.7886      2.00000
    215      -4.7870      2.00000
    216      -4.7374      2.00000
    217      -3.3015      2.00000
    218      -3.2748      2.00000
    219      -3.2437      2.00000
    220      -3.2113      2.00000
    221      -3.2096      2.00000
    222      -3.1927      2.00000
    223      -3.1871      2.00000
    224      -3.0231      2.00000
    225      -3.0044      2.00000
    226      -2.9863      2.00000
    227      -2.9701      2.00000
    228      -2.9656      2.00000
    229      -2.9517      2.00000
    230      -2.9390      2.00000
    231      -2.8885      2.00000
    232      -2.8797      2.00000
    233      -2.8749      2.00000
    234      -2.8659      2.00000
    235      -2.8620      2.00000
    236      -2.8549      2.00000
    237      -2.8406      2.00000
    238      -2.8259      2.00000
    239      -2.8067      2.00000
    240      -2.8036      2.00000
    241      -2.7971      2.00000
    242      -2.7877      2.00000
    243      -2.7256      2.00000
    244      -2.6907      2.00000
    245      -2.6621      2.00000
    246      -2.6414      2.00000
    247      -2.6349      2.00000
    248      -2.6235      2.00000
    249      -2.6142      2.00000
    250      -2.6094      2.00000
    251      -2.5916      2.00000
    252      -2.5856      2.00000
    253      -2.5462      2.00000
    254      -2.5335      2.00000
    255      -2.4941      2.00000
    256      -2.4828      2.00000
    257      -2.4611      2.00000
    258      -2.4540      2.00000
    259      -2.4438      2.00000
    260      -2.4350      2.00000
    261      -2.4299      2.00000
    262      -2.4234      2.00000
    263      -2.4059      2.00000
    264      -2.3795      2.00000
    265      -2.3696      2.00000
    266      -2.3500      2.00000
    267      -2.3444      2.00000
    268      -2.3427      2.00000
    269      -2.3247      2.00000
    270      -2.3232      2.00000
    271      -2.2898      2.00000
    272      -2.2811      2.00000
    273      -2.2200      2.00000
    274      -2.0337      2.00000
    275      -1.8965      2.00000
    276      -1.7270      2.00000
    277      -1.0627      2.00000
    278      -1.0042      2.00000
    279      -0.9948      2.00000
    280      -0.9879      2.00000
    281      -0.9731      2.00000
    282      -0.9724      2.00000
    283      -0.9522      2.00000
    284      -0.8490      2.00000
    285      -0.8353      2.00000
    286      -0.8131      2.00000
    287      -0.7993      2.00000
    288      -0.7914      2.00000
    289      -0.7826      2.00000
    290      -0.7779      2.00000
    291      -0.7591      2.00000
    292      -0.6785      2.00000
    293      -0.6713      2.00000
    294      -0.6179      2.00000
    295      -0.6119      2.00000
    296      -0.5979      2.00000
    297      -0.5801      2.00000
    298      -0.5670      2.00000
    299      -0.5634      2.00000
    300      -0.5562      2.00000
    301      -0.5480      2.00000
    302      -0.5405      2.00000
    303      -0.5308      2.00000
    304      -0.4938      2.00000
    305      -0.4922      2.00000
    306      -0.4789      2.00000
    307      -0.4710      2.00000
    308      -0.4649      2.00000
    309      -0.4559      2.00000
    310      -0.4508      2.00000
    311      -0.4358      2.00000
    312      -0.4236      2.00000
    313      -0.4086      2.00000
    314      -0.3981      2.00000
    315      -0.3924      2.00000
    316      -0.3515      2.00000
    317      -0.3461      2.00000
    318      -0.3314      2.00000
    319      -0.3211      2.00000
    320      -0.3129      2.00000
    321      -0.3093      2.00000
    322      -0.2938      2.00000
    323      -0.2721      2.00000
    324      -0.2515      2.00000
    325      -0.2502      2.00000
    326      -0.2451      2.00000
    327      -0.2163      2.00000
    328      -0.1913      2.00000
    329      -0.1898      2.00000
    330      -0.1511      2.00000
    331      -0.1037      2.00000
    332      -0.0890      2.00000
    333      -0.0498      2.00000
    334      -0.0482      2.00000
    335      -0.0421      2.00000
    336      -0.0300      2.00000
    337       0.0367      2.00000
    338       0.0416      2.00000
    339       0.0750      2.00000
    340       0.0910      2.00000
    341       0.1015      2.00000
    342       0.1126      2.00000
    343       0.1475      2.00000
    344       0.1547      2.00000
    345       0.1650      2.00000
    346       0.1729      2.00000
    347       0.1778      2.00000
    348       0.1839      2.00000
    349       0.2124      2.00000
    350       0.2166      2.00000
    351       0.2265      2.00000
    352       0.2349      2.00000
    353       0.2740      2.00000
    354       0.3121      2.00000
    355       0.3157      2.00000
    356       0.3354      2.00000
    357       0.3402      2.00000
    358       0.4193      2.00000
    359       0.4306      2.00000
    360       0.4636      2.00000
    361       0.4837      2.00000
    362       0.4949      2.00000
    363       0.5009      2.00000
    364       0.5097      2.00000
    365       0.5181      2.00000
    366       0.5640      2.00000
    367       0.8733      2.00000
    368       0.9036      2.00000
    369       0.9114      2.00000
    370       0.9203      2.00000
    371       0.9259      2.00000
    372       0.9578      2.00000
    373       0.9969      2.00000
    374       1.0348      2.00000
    375       1.0517      2.00000
    376       1.0884      2.00000
    377       1.1005      2.00000
    378       1.1087      2.00000
    379       1.1244      2.00000
    380       1.1411      2.00000
    381       1.1460      2.00000
    382       1.1636      2.00000
    383       1.1824      2.00000
    384       1.1955      2.00000
    385       1.2007      2.00000
    386       1.2135      2.00000
    387       1.2227      2.00000
    388       1.2327      2.00000
    389       1.2514      2.00000
    390       1.2557      2.00000
    391       1.2635      2.00000
    392       1.2735      2.00000
    393       1.2894      2.00000
    394       1.2925      2.00000
    395       1.3056      2.00000
    396       1.3196      2.00000
    397       1.3362      2.00000
    398       1.3415      2.00000
    399       1.3559      2.00000
    400       1.3625      2.00000
    401       1.3734      2.00000
    402       1.3877      2.00000
    403       1.4063      2.00000
    404       1.4101      2.00000
    405       1.4393      2.00000
    406       1.4456      2.00000
    407       1.4611      2.00000
    408       1.4688      2.00000
    409       1.4824      2.00000
    410       1.4988      2.00000
    411       1.5064      2.00000
    412       1.5172      2.00000
    413       1.5449      2.00000
    414       1.5489      2.00000
    415       1.5620      2.00000
    416       1.5769      2.00000
    417       1.5804      2.00000
    418       1.5850      2.00000
    419       1.5926      2.00000
    420       1.6044      2.00000
    421       1.6111      2.00000
    422       1.6288      2.00000
    423       1.6382      2.00000
    424       1.6680      2.00000
    425       1.6737      2.00000
    426       1.7404      2.00000
    427       1.7689      2.00000
    428       1.7755      2.00000
    429       1.7890      2.00000
    430       1.7989      2.00000
    431       1.8067      2.00000
    432       1.8197      2.00000
    433       7.6583      0.00000
    434       8.0761      0.00000
    435       8.1048      0.00000
    436       8.1602      0.00000
    437       8.2641      0.00000
    438       8.4062      0.00000
    439       8.4341      0.00000
    440       8.4529      0.00000
    441       8.4652      0.00000
    442       8.4835      0.00000
    443       8.5146      0.00000
    444       8.5625      0.00000
    445       8.5679      0.00000
    446       8.6167      0.00000
    447       8.6371      0.00000
    448       8.6523      0.00000
    449       8.6985      0.00000
    450       8.7447      0.00000
    451       8.7768      0.00000
    452       8.7834      0.00000
    453       8.8125      0.00000
    454       8.8334      0.00000
    455       8.8597      0.00000
    456       8.8667      0.00000
    457       8.8834      0.00000
    458       8.9128      0.00000
    459       8.9298      0.00000
    460       8.9378      0.00000
    461       8.9719      0.00000
    462       8.9832      0.00000
    463       8.9878      0.00000
    464       9.0117      0.00000
    465       9.0227      0.00000
    466       9.0556      0.00000
    467       9.0824      0.00000
    468       9.0940      0.00000
    469       9.1241      0.00000
    470       9.1326      0.00000
    471       9.1428      0.00000
    472       9.1622      0.00000
    473       9.1716      0.00000
    474       9.1789      0.00000
    475       9.2071      0.00000
    476       9.2348      0.00000
    477       9.2391      0.00000
    478       9.2514      0.00000
    479       9.2620      0.00000
    480       9.2744      0.00000
    481       9.3003      0.00000
    482       9.3070      0.00000
    483       9.3186      0.00000
    484       9.3348      0.00000
    485       9.3418      0.00000
    486       9.3582      0.00000
    487       9.3592      0.00000
    488       9.3820      0.00000
    489       9.3882      0.00000
    490       9.3967      0.00000
    491       9.4035      0.00000
    492       9.4103      0.00000
    493       9.4280      0.00000
    494       9.4292      0.00000
    495       9.4418      0.00000
    496       9.4511      0.00000
    497       9.4566      0.00000
    498       9.4672      0.00000
    499       9.4822      0.00000
    500       9.4868      0.00000
    501       9.5017      0.00000
    502       9.5161      0.00000
    503       9.5301      0.00000
    504       9.5401      0.00000
    505       9.5565      0.00000
    506       9.5697      0.00000
    507       9.5975      0.00000
    508       9.6167      0.00000
    509       9.6396      0.00000
    510       9.6608      0.00000
    511       9.6758      0.00000
    512       9.6779      0.00000
    513       9.7088      0.00000
    514       9.7239      0.00000
    515       9.7443      0.00000
    516       9.7527      0.00000
    517       9.7659      0.00000
    518       9.7982      0.00000
    519       9.8067      0.00000
    520       9.8261      0.00000
    521       9.8305      0.00000
    522       9.8674      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0875      2.00000
      2     -36.0648      2.00000
      3     -36.0280      2.00000
      4     -35.9904      2.00000
      5     -35.9892      2.00000
      6     -35.9788      2.00000
      7     -35.9706      2.00000
      8     -35.9690      2.00000
      9     -35.9649      2.00000
     10     -35.9561      2.00000
     11     -35.9435      2.00000
     12     -35.8969      2.00000
     13     -35.8665      2.00000
     14     -35.8237      2.00000
     15     -35.8011      2.00000
     16     -35.7686      2.00000
     17     -35.7619      2.00000
     18     -35.7509      2.00000
     19     -35.7389      2.00000
     20     -35.7377      2.00000
     21     -35.7375      2.00000
     22     -35.7352      2.00000
     23     -35.7347      2.00000
     24     -35.7312      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7258      2.00000
     28     -35.7239      2.00000
     29     -35.7186      2.00000
     30     -35.7166      2.00000
     31     -18.3302      2.00000
     32     -18.3059      2.00000
     33     -18.3005      2.00000
     34     -18.2895      2.00000
     35     -18.2835      2.00000
     36     -18.2763      2.00000
     37     -18.2397      2.00000
     38     -18.2350      2.00000
     39     -18.2266      2.00000
     40     -18.2226      2.00000
     41     -18.2190      2.00000
     42     -18.2058      2.00000
     43     -18.1699      2.00000
     44     -18.1647      2.00000
     45     -18.1258      2.00000
     46     -18.1244      2.00000
     47     -18.1217      2.00000
     48     -18.0290      2.00000
     49     -17.4184      2.00000
     50     -17.4010      2.00000
     51     -17.3684      2.00000
     52     -17.3661      2.00000
     53     -17.3507      2.00000
     54     -17.3465      2.00000
     55     -17.2575      2.00000
     56     -17.2499      2.00000
     57     -17.2439      2.00000
     58     -17.2249      2.00000
     59     -17.2236      2.00000
     60     -17.2185      2.00000
     61     -17.2106      2.00000
     62     -17.1999      2.00000
     63     -17.1950      2.00000
     64     -17.1791      2.00000
     65     -17.1750      2.00000
     66     -17.1611      2.00000
     67     -17.1548      2.00000
     68     -17.1483      2.00000
     69     -17.1433      2.00000
     70     -17.1375      2.00000
     71     -17.1282      2.00000
     72     -17.1163      2.00000
     73     -17.1157      2.00000
     74     -17.1101      2.00000
     75     -17.1063      2.00000
     76     -17.0862      2.00000
     77     -17.0768      2.00000
     78     -17.0671      2.00000
     79     -17.0572      2.00000
     80     -17.0526      2.00000
     81     -17.0509      2.00000
     82     -17.0474      2.00000
     83     -17.0351      2.00000
     84     -17.0314      2.00000
     85     -17.0186      2.00000
     86     -17.0094      2.00000
     87     -17.0075      2.00000
     88     -16.9932      2.00000
     89     -16.9878      2.00000
     90     -16.9730      2.00000
     91     -16.9577      2.00000
     92     -16.9522      2.00000
     93     -16.9396      2.00000
     94     -16.9388      2.00000
     95     -16.9314      2.00000
     96     -16.9178      2.00000
     97     -16.9109      2.00000
     98     -16.9074      2.00000
     99     -16.9017      2.00000
    100     -16.8965      2.00000
    101     -16.8909      2.00000
    102     -16.8884      2.00000
    103     -16.8856      2.00000
    104     -16.8785      2.00000
    105     -16.8740      2.00000
    106     -16.8718      2.00000
    107     -16.8675      2.00000
    108     -16.8587      2.00000
    109     -16.8554      2.00000
    110     -16.8524      2.00000
    111     -16.8494      2.00000
    112     -16.8424      2.00000
    113     -16.8364      2.00000
    114     -16.8297      2.00000
    115     -16.8209      2.00000
    116     -16.8052      2.00000
    117     -16.8023      2.00000
    118     -16.7929      2.00000
    119     -16.7876      2.00000
    120     -16.7831      2.00000
    121     -16.7789      2.00000
    122     -16.7568      2.00000
    123     -16.7293      2.00000
    124     -16.7275      2.00000
    125     -16.7124      2.00000
    126     -16.7103      2.00000
    127     -16.6930      2.00000
    128     -16.6725      2.00000
    129     -16.6704      2.00000
    130     -16.6610      2.00000
    131     -16.6453      2.00000
    132     -16.6372      2.00000
    133     -16.6271      2.00000
    134     -16.6228      2.00000
    135     -16.6195      2.00000
    136     -16.6194      2.00000
    137     -16.6033      2.00000
    138     -16.5998      2.00000
    139     -15.5217      2.00000
    140     -15.4861      2.00000
    141     -15.4389      2.00000
    142     -15.4269      2.00000
    143     -15.4181      2.00000
    144     -15.4136      2.00000
    145     -15.3917      2.00000
    146     -15.3848      2.00000
    147     -15.3719      2.00000
    148     -15.3555      2.00000
    149     -15.3534      2.00000
    150     -15.3435      2.00000
    151     -15.3372      2.00000
    152     -15.3189      2.00000
    153     -15.3086      2.00000
    154     -15.3082      2.00000
    155     -15.3017      2.00000
    156     -15.2987      2.00000
    157     -15.2629      2.00000
    158     -15.2598      2.00000
    159     -15.2557      2.00000
    160     -15.2454      2.00000
    161     -15.2135      2.00000
    162     -15.2117      2.00000
    163     -15.2099      2.00000
    164     -15.2069      2.00000
    165     -15.2010      2.00000
    166     -15.1960      2.00000
    167     -15.1766      2.00000
    168     -15.1756      2.00000
    169     -15.1688      2.00000
    170     -15.1579      2.00000
    171     -15.1282      2.00000
    172     -15.1272      2.00000
    173     -15.1166      2.00000
    174     -15.1105      2.00000
    175     -15.1040      2.00000
    176     -15.0963      2.00000
    177     -15.0920      2.00000
    178     -15.0840      2.00000
    179     -15.0724      2.00000
    180     -15.0708      2.00000
    181     -15.0654      2.00000
    182     -15.0604      2.00000
    183     -15.0529      2.00000
    184     -15.0471      2.00000
    185     -15.0424      2.00000
    186     -15.0394      2.00000
    187     -15.0371      2.00000
    188     -15.0034      2.00000
    189     -14.9990      2.00000
    190     -14.9743      2.00000
    191     -14.9529      2.00000
    192     -14.9468      2.00000
    193     -14.9052      2.00000
    194     -14.7883      2.00000
    195     -14.7761      2.00000
    196     -14.6655      2.00000
    197     -14.6351      2.00000
    198     -14.5917      2.00000
    199      -5.1946      2.00000
    200      -5.1260      2.00000
    201      -5.0848      2.00000
    202      -5.0795      2.00000
    203      -5.0096      2.00000
    204      -5.0020      2.00000
    205      -4.9953      2.00000
    206      -4.9303      2.00000
    207      -4.9260      2.00000
    208      -4.9207      2.00000
    209      -4.9109      2.00000
    210      -4.9056      2.00000
    211      -4.8564      2.00000
    212      -4.8468      2.00000
    213      -4.8223      2.00000
    214      -4.7880      2.00000
    215      -4.7853      2.00000
    216      -4.7368      2.00000
    217      -3.3414      2.00000
    218      -3.2898      2.00000
    219      -3.2471      2.00000
    220      -3.2202      2.00000
    221      -3.1984      2.00000
    222      -3.1949      2.00000
    223      -3.1707      2.00000
    224      -3.0050      2.00000
    225      -2.9835      2.00000
    226      -2.9743      2.00000
    227      -2.9687      2.00000
    228      -2.9579      2.00000
    229      -2.9550      2.00000
    230      -2.9334      2.00000
    231      -2.8988      2.00000
    232      -2.8918      2.00000
    233      -2.8765      2.00000
    234      -2.8694      2.00000
    235      -2.8625      2.00000
    236      -2.8552      2.00000
    237      -2.8467      2.00000
    238      -2.8259      2.00000
    239      -2.8176      2.00000
    240      -2.8011      2.00000
    241      -2.7945      2.00000
    242      -2.7835      2.00000
    243      -2.7338      2.00000
    244      -2.6861      2.00000
    245      -2.6590      2.00000
    246      -2.6464      2.00000
    247      -2.6405      2.00000
    248      -2.6182      2.00000
    249      -2.6115      2.00000
    250      -2.6060      2.00000
    251      -2.5885      2.00000
    252      -2.5749      2.00000
    253      -2.5617      2.00000
    254      -2.5399      2.00000
    255      -2.4959      2.00000
    256      -2.4810      2.00000
    257      -2.4703      2.00000
    258      -2.4526      2.00000
    259      -2.4456      2.00000
    260      -2.4303      2.00000
    261      -2.4238      2.00000
    262      -2.4178      2.00000
    263      -2.3956      2.00000
    264      -2.3847      2.00000
    265      -2.3688      2.00000
    266      -2.3510      2.00000
    267      -2.3449      2.00000
    268      -2.3311      2.00000
    269      -2.3260      2.00000
    270      -2.3227      2.00000
    271      -2.2828      2.00000
    272      -2.2732      2.00000
    273      -2.2137      2.00000
    274      -2.0369      2.00000
    275      -1.8994      2.00000
    276      -1.7199      2.00000
    277      -1.0616      2.00000
    278      -1.0033      2.00000
    279      -0.9925      2.00000
    280      -0.9829      2.00000
    281      -0.9774      2.00000
    282      -0.9708      2.00000
    283      -0.9533      2.00000
    284      -0.8432      2.00000
    285      -0.8344      2.00000
    286      -0.8228      2.00000
    287      -0.7974      2.00000
    288      -0.7917      2.00000
    289      -0.7775      2.00000
    290      -0.7731      2.00000
    291      -0.7479      2.00000
    292      -0.6906      2.00000
    293      -0.6679      2.00000
    294      -0.6220      2.00000
    295      -0.6135      2.00000
    296      -0.5961      2.00000
    297      -0.5739      2.00000
    298      -0.5702      2.00000
    299      -0.5612      2.00000
    300      -0.5544      2.00000
    301      -0.5502      2.00000
    302      -0.5333      2.00000
    303      -0.5308      2.00000
    304      -0.4943      2.00000
    305      -0.4866      2.00000
    306      -0.4771      2.00000
    307      -0.4734      2.00000
    308      -0.4729      2.00000
    309      -0.4534      2.00000
    310      -0.4448      2.00000
    311      -0.4387      2.00000
    312      -0.4287      2.00000
    313      -0.4077      2.00000
    314      -0.4003      2.00000
    315      -0.3943      2.00000
    316      -0.3508      2.00000
    317      -0.3427      2.00000
    318      -0.3305      2.00000
    319      -0.3220      2.00000
    320      -0.3162      2.00000
    321      -0.3048      2.00000
    322      -0.2999      2.00000
    323      -0.2842      2.00000
    324      -0.2514      2.00000
    325      -0.2472      2.00000
    326      -0.2435      2.00000
    327      -0.2126      2.00000
    328      -0.1983      2.00000
    329      -0.1944      2.00000
    330      -0.1546      2.00000
    331      -0.1022      2.00000
    332      -0.0914      2.00000
    333      -0.0505      2.00000
    334      -0.0462      2.00000
    335      -0.0410      2.00000
    336      -0.0325      2.00000
    337       0.0259      2.00000
    338       0.0520      2.00000
    339       0.0601      2.00000
    340       0.0985      2.00000
    341       0.1102      2.00000
    342       0.1150      2.00000
    343       0.1487      2.00000
    344       0.1535      2.00000
    345       0.1640      2.00000
    346       0.1673      2.00000
    347       0.1757      2.00000
    348       0.1897      2.00000
    349       0.2112      2.00000
    350       0.2147      2.00000
    351       0.2214      2.00000
    352       0.2310      2.00000
    353       0.2694      2.00000
    354       0.3095      2.00000
    355       0.3191      2.00000
    356       0.3357      2.00000
    357       0.3374      2.00000
    358       0.4222      2.00000
    359       0.4300      2.00000
    360       0.4561      2.00000
    361       0.4858      2.00000
    362       0.4877      2.00000
    363       0.5043      2.00000
    364       0.5090      2.00000
    365       0.5193      2.00000
    366       0.5646      2.00000
    367       0.8343      2.00000
    368       0.8826      2.00000
    369       0.9137      2.00000
    370       0.9354      2.00000
    371       0.9438      2.00000
    372       0.9646      2.00000
    373       0.9995      2.00000
    374       1.0425      2.00000
    375       1.0510      2.00000
    376       1.0897      2.00000
    377       1.0940      2.00000
    378       1.1008      2.00000
    379       1.1353      2.00000
    380       1.1405      2.00000
    381       1.1592      2.00000
    382       1.1789      2.00000
    383       1.1830      2.00000
    384       1.1922      2.00000
    385       1.1951      2.00000
    386       1.2077      2.00000
    387       1.2224      2.00000
    388       1.2355      2.00000
    389       1.2432      2.00000
    390       1.2579      2.00000
    391       1.2622      2.00000
    392       1.2710      2.00000
    393       1.2861      2.00000
    394       1.2930      2.00000
    395       1.3011      2.00000
    396       1.3217      2.00000
    397       1.3423      2.00000
    398       1.3476      2.00000
    399       1.3520      2.00000
    400       1.3629      2.00000
    401       1.3803      2.00000
    402       1.3892      2.00000
    403       1.4103      2.00000
    404       1.4155      2.00000
    405       1.4393      2.00000
    406       1.4488      2.00000
    407       1.4676      2.00000
    408       1.4782      2.00000
    409       1.4858      2.00000
    410       1.4912      2.00000
    411       1.5063      2.00000
    412       1.5263      2.00000
    413       1.5383      2.00000
    414       1.5458      2.00000
    415       1.5524      2.00000
    416       1.5655      2.00000
    417       1.5775      2.00000
    418       1.5897      2.00000
    419       1.5929      2.00000
    420       1.6079      2.00000
    421       1.6125      2.00000
    422       1.6277      2.00000
    423       1.6349      2.00000
    424       1.6626      2.00000
    425       1.6715      2.00000
    426       1.7391      2.00000
    427       1.7685      2.00000
    428       1.7750      2.00000
    429       1.7920      2.00000
    430       1.7987      2.00000
    431       1.8017      2.00000
    432       1.8220      2.00000
    433       7.6669      0.00000
    434       8.0879      0.00000
    435       8.1175      0.00000
    436       8.1593      0.00000
    437       8.2606      0.00000
    438       8.4122      0.00000
    439       8.4364      0.00000
    440       8.4627      0.00000
    441       8.4715      0.00000
    442       8.4829      0.00000
    443       8.5060      0.00000
    444       8.5549      0.00000
    445       8.5629      0.00000
    446       8.6082      0.00000
    447       8.6270      0.00000
    448       8.6615      0.00000
    449       8.6697      0.00000
    450       8.7511      0.00000
    451       8.7656      0.00000
    452       8.7969      0.00000
    453       8.8317      0.00000
    454       8.8565      0.00000
    455       8.8715      0.00000
    456       8.8785      0.00000
    457       8.8875      0.00000
    458       8.8995      0.00000
    459       8.9190      0.00000
    460       8.9339      0.00000
    461       8.9483      0.00000
    462       8.9768      0.00000
    463       8.9907      0.00000
    464       8.9944      0.00000
    465       9.0171      0.00000
    466       9.0637      0.00000
    467       9.0761      0.00000
    468       9.0919      0.00000
    469       9.1247      0.00000
    470       9.1320      0.00000
    471       9.1420      0.00000
    472       9.1578      0.00000
    473       9.1739      0.00000
    474       9.1855      0.00000
    475       9.2060      0.00000
    476       9.2175      0.00000
    477       9.2404      0.00000
    478       9.2474      0.00000
    479       9.2678      0.00000
    480       9.2823      0.00000
    481       9.2903      0.00000
    482       9.3125      0.00000
    483       9.3288      0.00000
    484       9.3441      0.00000
    485       9.3544      0.00000
    486       9.3595      0.00000
    487       9.3634      0.00000
    488       9.3799      0.00000
    489       9.3828      0.00000
    490       9.3955      0.00000
    491       9.4108      0.00000
    492       9.4162      0.00000
    493       9.4257      0.00000
    494       9.4360      0.00000
    495       9.4455      0.00000
    496       9.4578      0.00000
    497       9.4610      0.00000
    498       9.4694      0.00000
    499       9.4718      0.00000
    500       9.4840      0.00000
    501       9.4984      0.00000
    502       9.5066      0.00000
    503       9.5112      0.00000
    504       9.5438      0.00000
    505       9.5661      0.00000
    506       9.5754      0.00000
    507       9.5885      0.00000
    508       9.6023      0.00000
    509       9.6407      0.00000
    510       9.6498      0.00000
    511       9.6669      0.00000
    512       9.6923      0.00000
    513       9.7155      0.00000
    514       9.7164      0.00000
    515       9.7419      0.00000
    516       9.7473      0.00000
    517       9.7597      0.00000
    518       9.7847      0.00000
    519       9.8180      0.00000
    520       9.8335      0.00000
    521       9.8389      0.00000
    522       9.8544      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.335
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.049  -0.062  -0.026   0.065  10.335   0.034  -0.087 -12.291
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.096   0.255   0.147  -0.042   0.112   0.065
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.036
 -0.096  -0.091   2.214  -0.047  -0.038   0.268  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.038   0.103   2.248  -0.028   0.073   0.294
 -0.042  -0.023   0.268  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16829.21834-16858.00860-15861.51265    21.36615   -29.88083    42.17465
  Hartree  5619.92890  5605.65023  6058.11119    10.77694   -17.98686     5.64966
  E(xc)   -4053.08168 -4053.23295 -4048.51547     0.06759    -0.02294     0.26969
  Local   -2050.45817 -2014.63123 -3380.92416   -31.14418    47.92587   -31.09075
  n-local -2179.96728 -2180.92982 -2195.74358    -0.13137    -0.28448    -0.70226
  augment  1163.81332  1164.40751  1164.29244    -0.00254     0.03070    -0.98844
  Kinetic 15122.80866 15133.73636 15059.39557    -0.38088     0.24824   -15.39956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.21347   -44.04738   -45.93554     0.55170     0.02971    -0.08701
  in kB     -46.16878   -43.07274   -44.91913     0.53950     0.02905    -0.08509
  external pressure =      -44.72 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
 -----------------------------------------------------------------------------------------------
   0.875E+02 0.370E+01 0.104E+03   -.103E+03 0.678E+01 -.132E+03   0.157E+02 -.105E+02 0.274E+02   0.551E-04 0.111E-03 0.109E-03
   0.810E+02 -.160E+01 0.950E+02   -.958E+02 0.128E+02 -.123E+03   0.148E+02 -.112E+02 0.281E+02   0.108E-03 0.234E-04 -.397E-04
   0.897E+02 0.489E+01 0.112E+03   -.106E+03 0.481E+01 -.139E+03   0.167E+02 -.970E+01 0.273E+02   0.346E-04 0.338E-04 -.142E-03
   -.861E+02 -.433E+01 -.113E+03   0.101E+03 -.635E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   0.460E-04 0.949E-04 0.132E-03
   -.822E+02 0.220E+01 -.941E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.782E-06 0.484E-04 -.222E-03
   -.839E+02 0.320E+00 -.994E+02   0.993E+02 -.112E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.429E-04 0.362E-04 -.559E-04
   -.466E+02 0.774E+02 0.106E+03   0.470E+02 -.973E+02 -.133E+03   -.400E+00 0.199E+02 0.270E+02   0.145E-03 -.469E-04 0.865E-04
   -.388E+02 0.740E+02 0.866E+02   0.364E+02 -.931E+02 -.114E+03   0.238E+01 0.192E+02 0.273E+02   -.635E-04 -.647E-04 0.116E-04
   -.488E+02 0.766E+02 0.111E+03   0.489E+02 -.962E+02 -.138E+03   -.167E+00 0.196E+02 0.271E+02   0.655E-05 -.191E-04 -.836E-04
   0.450E+02 -.784E+02 -.116E+03   -.462E+02 0.986E+02 0.143E+03   0.115E+01 -.202E+02 -.270E+02   0.159E-04 0.736E-04 0.116E-03
   0.390E+02 -.742E+02 -.935E+02   -.368E+02 0.932E+02 0.121E+03   -.223E+01 -.190E+02 -.277E+02   -.757E-04 0.107E-03 -.131E-03
   0.420E+02 -.754E+02 -.952E+02   -.404E+02 0.949E+02 0.122E+03   -.160E+01 -.195E+02 -.271E+02   -.157E-03 0.669E-04 -.342E-04
   -.397E+02 -.789E+02 0.106E+03   0.563E+02 0.889E+02 -.134E+03   -.165E+02 -.999E+01 0.272E+02   0.199E-04 0.115E-03 0.900E-04
   -.433E+02 -.691E+02 0.839E+02   0.608E+02 0.765E+02 -.111E+03   -.175E+02 -.733E+01 0.272E+02   -.220E-04 0.155E-04 0.988E-04
   -.406E+02 -.799E+02 0.111E+03   0.573E+02 0.898E+02 -.138E+03   -.167E+02 -.985E+01 0.272E+02   0.210E-04 0.611E-05 -.370E-04
   0.384E+02 0.796E+02 -.115E+03   -.547E+02 -.901E+02 0.143E+03   0.163E+02 0.106E+02 -.273E+02   0.698E-04 -.515E-04 0.115E-03
   0.428E+02 0.702E+02 -.940E+02   -.601E+02 -.776E+02 0.122E+03   0.173E+02 0.744E+01 -.278E+02   0.976E-04 -.135E-03 -.212E-03
   0.430E+02 0.732E+02 -.944E+02   -.604E+02 -.814E+02 0.122E+03   0.174E+02 0.823E+01 -.272E+02   0.280E-04 -.125E-03 -.719E-04
   -.852E+02 0.223E+01 0.950E+02   0.103E+03 -.118E+02 -.121E+03   -.181E+02 0.958E+01 0.261E+02   0.758E-04 0.595E-04 0.289E-03
   -.106E+03 -.785E+01 0.103E+03   0.125E+03 -.726E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.645E-04 0.484E-04 -.153E-03
   -.978E+02 -.553E+01 0.105E+03   0.117E+03 -.302E+01 -.132E+03   -.187E+02 0.855E+01 0.265E+02   -.307E-04 0.172E-04 -.156E-03
   0.870E+02 -.107E+00 -.104E+03   -.105E+03 0.977E+01 0.130E+03   0.180E+02 -.966E+01 -.264E+02   0.268E-03 0.220E-03 0.205E-03
   0.106E+03 0.851E+01 -.107E+03   -.125E+03 -.349E+00 0.133E+03   0.192E+02 -.816E+01 -.263E+02   -.123E-03 -.481E-04 -.177E-03
   0.909E+02 0.156E+01 -.957E+02   -.108E+03 0.863E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.190E-04 0.919E-04 -.321E-04
   0.429E+02 -.734E+02 0.955E+02   -.424E+02 0.924E+02 -.123E+03   -.572E+00 -.190E+02 0.278E+02   -.426E-04 -.111E-04 0.249E-03
   0.594E+02 -.866E+02 0.104E+03   -.612E+02 0.107E+03 -.130E+03   0.183E+01 -.203E+02 0.265E+02   0.896E-04 -.867E-04 -.125E-03
   0.535E+02 -.807E+02 0.105E+03   -.547E+02 0.101E+03 -.132E+03   0.111E+01 -.200E+02 0.268E+02   -.669E-04 0.845E-05 -.250E-04
   -.454E+02 0.738E+02 -.102E+03   0.453E+02 -.932E+02 0.130E+03   0.995E-01 0.194E+02 -.275E+02   -.205E-03 0.198E-03 0.314E-03
   -.596E+02 0.866E+02 -.106E+03   0.612E+02 -.107E+03 0.133E+03   -.162E+01 0.203E+02 -.266E+02   -.827E-04 0.773E-04 -.822E-04
   -.469E+02 0.767E+02 -.965E+02   0.465E+02 -.963E+02 0.124E+03   0.409E+00 0.197E+02 -.273E+02   -.107E-03 0.153E-04 -.940E-04
   0.429E+02 0.780E+02 0.948E+02   -.603E+02 -.875E+02 -.122E+03   0.174E+02 0.956E+01 0.274E+02   0.309E-04 -.984E-05 0.121E-03
   0.457E+02 0.962E+02 0.104E+03   -.625E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.284E-04 0.832E-04 -.183E-03
   0.440E+02 0.879E+02 0.105E+03   -.610E+02 -.991E+02 -.131E+03   0.170E+02 0.112E+02 0.266E+02   0.288E-05 -.214E-04 -.985E-04
   -.424E+02 -.786E+02 -.101E+03   0.598E+02 0.884E+02 0.128E+03   -.174E+02 -.984E+01 -.272E+02   0.663E-04 -.262E-03 0.258E-03
   -.460E+02 -.972E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   0.656E-05 -.147E-03 -.254E-04
   -.437E+02 -.796E+02 -.965E+02   0.611E+02 0.891E+02 0.124E+03   -.174E+02 -.951E+01 -.272E+02   0.729E-04 -.143E-03 -.141E-06
   -.615E+02 -.282E+02 0.394E+01   0.870E+02 0.480E+02 -.457E+01   -.254E+02 -.198E+02 0.628E+00   -.173E-04 0.462E-04 0.890E-04
   -.658E+02 -.244E+02 -.845E+00   0.919E+02 0.433E+02 -.500E+00   -.261E+02 -.189E+02 0.134E+01   0.147E-04 -.344E-04 -.371E-04
   -.634E+02 -.253E+02 0.101E+02   0.891E+02 0.447E+02 -.106E+02   -.257E+02 -.194E+02 0.471E+00   -.627E-04 -.636E-04 -.817E-04
   0.585E+02 0.312E+02 -.117E+02   -.837E+02 -.514E+02 0.121E+02   0.252E+02 0.202E+02 -.433E+00   0.654E-05 -.155E-04 0.189E-03
   0.641E+02 0.218E+02 0.145E+01   -.899E+02 -.407E+02 -.509E+00   0.258E+02 0.189E+02 -.940E+00   -.280E-04 -.311E-04 -.115E-03
   0.644E+02 0.260E+02 -.282E+00   -.903E+02 -.454E+02 0.110E+01   0.259E+02 0.194E+02 -.821E+00   -.119E-03 0.461E-04 -.453E-04
   0.562E+02 -.446E+02 -.142E+01   -.860E+02 0.570E+02 0.141E+01   0.298E+02 -.124E+02 0.111E-01   -.366E-05 -.713E-04 0.231E-03
   0.515E+02 -.430E+02 -.914E+01   -.807E+02 0.560E+02 0.849E+01   0.293E+02 -.130E+02 0.652E+00   0.501E-04 -.240E-04 0.376E-05
   0.542E+02 -.429E+02 0.796E+01   -.838E+02 0.555E+02 -.816E+01   0.297E+02 -.126E+02 0.203E+00   0.419E-04 -.521E-04 -.654E-04
   -.560E+02 0.461E+02 -.867E+01   0.860E+02 -.582E+02 0.868E+01   -.300E+02 0.121E+02 -.192E-01   0.252E-05 -.152E-04 0.132E-03
   -.513E+02 0.460E+02 0.457E+01   0.806E+02 -.589E+02 -.397E+01   -.293E+02 0.129E+02 -.606E+00   0.262E-04 0.123E-04 -.180E-03
   -.533E+02 0.412E+02 0.484E+01   0.830E+02 -.539E+02 -.451E+01   -.297E+02 0.126E+02 -.337E+00   0.451E-04 -.312E-04 -.662E-04
   0.534E+01 0.664E+02 0.315E+00   -.152E+01 -.985E+02 -.731E+00   -.383E+01 0.321E+02 0.418E+00   -.909E-04 0.924E-04 0.190E-03
   0.157E+02 0.677E+02 -.789E+01   -.121E+02 -.993E+02 0.744E+01   -.356E+01 0.316E+02 0.446E+00   0.526E-04 0.193E-04 -.737E-04
   0.845E+01 0.671E+02 0.815E+01   -.444E+01 -.991E+02 -.846E+01   -.401E+01 0.320E+02 0.304E+00   0.149E-04 0.142E-05 -.123E-03
   -.382E+01 -.657E+02 -.928E+01   0.119E+00 0.979E+02 0.978E+01   0.369E+01 -.321E+02 -.501E+00   -.903E-04 0.209E-04 0.255E-03
   -.123E+02 -.660E+02 0.401E+01   0.878E+01 0.978E+02 -.323E+01   0.350E+01 -.318E+02 -.779E+00   0.511E-04 0.300E-04 -.143E-03
   -.110E+02 -.680E+02 0.408E+01   0.695E+01 0.999E+02 -.370E+01   0.403E+01 -.319E+02 -.374E+00   -.243E-04 0.107E-03 -.694E-04
   -.871E+02 0.139E+02 -.860E+01   0.116E+03 0.699E+00 0.100E+02   -.285E+02 -.146E+02 -.143E+01   -.756E-04 0.939E-04 -.475E-05
   -.858E+02 0.113E+02 -.206E+02   0.114E+03 0.339E+01 0.233E+02   -.285E+02 -.147E+02 -.272E+01   -.328E-04 0.465E-04 -.488E-04
   -.848E+02 0.120E+02 0.420E+01   0.113E+03 0.294E+01 -.393E+01   -.283E+02 -.149E+02 -.269E+00   0.351E-04 0.944E-04 -.134E-03
   0.895E+02 -.153E+02 0.267E+01   -.118E+03 0.100E+01 -.473E+01   0.287E+02 0.143E+02 0.206E+01   -.904E-05 -.222E-04 0.262E-03
   0.884E+02 -.125E+02 0.148E+02   -.117E+03 -.214E+01 -.170E+02   0.287E+02 0.146E+02 0.225E+01   0.495E-04 0.601E-04 -.203E-03
   0.847E+02 -.109E+02 0.137E+02   -.113E+03 -.404E+01 -.157E+02   0.283E+02 0.150E+02 0.192E+01   -.942E-04 0.152E-03 -.824E-05
   0.344E+02 -.751E+02 0.502E+01   -.616E+02 0.917E+02 -.556E+01   0.273E+02 -.166E+02 0.523E+00   -.115E-03 -.132E-04 -.160E-04
   0.323E+02 -.837E+02 -.132E+02   -.594E+02 0.101E+03 0.149E+02   0.271E+02 -.177E+02 -.173E+01   -.112E-04 0.110E-04 -.144E-03
   0.327E+02 -.791E+02 0.769E+01   -.597E+02 0.961E+02 -.788E+01   0.271E+02 -.170E+02 0.178E+00   -.891E-04 -.675E-04 -.229E-03
   -.351E+02 0.717E+02 -.171E+02   0.624E+02 -.879E+02 0.183E+02   -.273E+02 0.162E+02 -.119E+01   -.599E-04 -.224E-04 0.327E-03
   -.340E+02 0.825E+02 0.119E+02   0.610E+02 -.100E+03 -.139E+02   -.270E+02 0.176E+02 0.193E+01   0.153E-04 -.423E-04 -.568E-04
   -.323E+02 0.810E+02 0.687E+01   0.595E+02 -.983E+02 -.784E+01   -.272E+02 0.173E+02 0.977E+00   -.888E-07 -.104E-04 0.145E-03
   0.477E+02 0.669E+02 -.146E+01   -.485E+02 -.988E+02 0.146E+01   0.764E+00 0.319E+02 -.160E-01   0.851E-04 -.177E-04 -.177E-03
   0.560E+02 0.737E+02 -.153E+02   -.578E+02 -.106E+03 0.173E+02   0.176E+01 0.324E+02 -.199E+01   -.268E-04 -.414E-04 -.865E-04
   0.523E+02 0.677E+02 0.608E+01   -.536E+02 -.997E+02 -.602E+01   0.123E+01 0.319E+02 -.582E-01   0.936E-04 -.489E-05 -.168E-03
   -.436E+02 -.666E+02 -.574E+01   0.441E+02 0.983E+02 0.594E+01   -.430E+00 -.317E+02 -.195E+00   0.349E-04 -.147E-04 0.269E-03
   -.542E+02 -.710E+02 0.127E+02   0.558E+02 0.103E+03 -.148E+02   -.165E+01 -.322E+02 0.210E+01   0.426E-04 -.246E-04 -.114E-03
   -.539E+02 -.703E+02 0.982E+01   0.552E+02 0.103E+03 -.112E+02   -.132E+01 -.322E+02 0.134E+01   0.495E-04 -.154E-03 0.130E-03
   0.139E+02 0.103E+01 0.432E+02   -.230E+02 -.163E+01 -.752E+02   0.915E+01 0.596E+00 0.320E+02   -.216E-03 0.809E-04 0.934E-03
   -.290E+01 -.469E+00 -.509E+02   0.429E+01 0.593E+00 0.828E+02   -.138E+01 -.125E+00 -.319E+02   0.141E-04 -.680E-05 -.143E-04
   -.332E+00 -.110E+00 0.320E+02   0.211E+00 0.160E+00 -.649E+02   0.122E+00 -.502E-01 0.329E+02   0.483E-04 0.194E-04 0.420E-03
   -.301E+02 -.353E+01 -.429E+02   0.480E+02 0.482E+01 0.709E+02   -.179E+02 -.129E+01 -.280E+02   0.166E-03 -.872E-05 0.131E-03
   0.558E-01 0.921E-01 0.465E+02   -.179E+00 -.904E-01 -.789E+02   0.124E+00 -.237E-02 0.324E+02   0.207E-04 -.784E-05 -.679E-03
   0.130E+01 0.240E+00 0.371E+02   -.232E+01 -.293E+00 -.693E+02   0.102E+01 0.518E-01 0.322E+02   0.295E-04 -.611E-04 -.892E-03
   0.101E+03 0.488E+02 0.527E+01   -.991E+02 -.491E+02 -.536E+01   -.202E+01 0.339E+00 0.969E-01   0.225E-03 -.604E-04 0.310E-03
   0.108E+03 0.496E+02 -.242E+02   -.106E+03 -.507E+02 0.241E+02   -.187E+01 0.108E+01 0.319E-01   0.456E-04 0.423E-04 -.219E-03
   0.106E+03 0.494E+02 0.161E+02   -.104E+03 -.500E+02 -.159E+02   -.200E+01 0.616E+00 -.173E+00   0.231E-04 -.163E-04 -.232E-03
   -.954E+02 -.528E+02 -.191E+02   0.934E+02 0.528E+02 0.192E+02   0.200E+01 0.348E-01 -.121E+00   -.113E-03 0.489E-04 0.341E-03
   -.109E+03 -.525E+02 0.210E+02   0.107E+03 0.535E+02 -.208E+02   0.186E+01 -.100E+01 -.150E+00   -.254E-05 0.523E-04 -.308E-03
   -.106E+03 -.480E+02 0.104E+02   0.104E+03 0.488E+02 -.104E+02   0.194E+01 -.786E+00 0.292E-02   0.436E-03 -.190E-03 -.776E-04
   -.867E+02 0.691E+02 0.515E+01   0.862E+02 -.670E+02 -.518E+01   0.427E+00 -.206E+01 0.244E-01   -.849E-04 0.620E-04 0.285E-03
   -.100E+03 0.689E+02 -.282E+02   0.100E+03 -.668E+02 0.281E+02   0.504E-02 -.208E+01 0.968E-01   -.161E-04 0.120E-04 -.206E-04
   -.936E+02 0.684E+02 0.154E+02   0.932E+02 -.664E+02 -.152E+02   0.410E+00 -.205E+01 -.161E+00   -.697E-04 0.126E-03 0.150E-03
   0.874E+02 -.693E+02 -.219E+02   -.868E+02 0.672E+02 0.216E+02   -.658E+00 0.211E+01 0.349E+00   0.111E-03 -.931E-04 0.624E-03
   0.976E+02 -.703E+02 0.220E+02   -.975E+02 0.681E+02 -.218E+02   -.229E-01 0.216E+01 -.165E+00   -.105E-05 0.197E-04 -.154E-03
   0.974E+02 -.673E+02 0.131E+02   -.970E+02 0.653E+02 -.131E+02   -.322E+00 0.200E+01 -.543E-01   -.712E-04 -.477E-04 -.367E-03
   -.980E+01 -.112E+03 0.546E+01   0.841E+01 0.110E+03 -.571E+01   0.140E+01 0.149E+01 0.257E+00   0.168E-04 -.364E-03 0.267E-03
   -.136E+02 -.119E+03 -.262E+02   0.117E+02 0.118E+03 0.261E+02   0.186E+01 0.107E+01 0.118E+00   0.303E-04 -.547E-04 -.182E-03
   -.105E+02 -.117E+03 0.151E+02   0.899E+01 0.116E+03 -.150E+02   0.153E+01 0.143E+01 -.125E+00   -.178E-03 -.126E-03 -.270E-03
   0.751E+01 0.109E+03 -.182E+02   -.620E+01 -.108E+03 0.186E+02   -.130E+01 -.167E+01 -.336E+00   -.254E-03 -.107E-03 0.405E-03
   0.101E+02 0.121E+03 0.219E+02   -.832E+01 -.120E+03 -.217E+02   -.183E+01 -.112E+01 -.179E+00   -.108E-03 -.142E-03 -.338E-03
   0.114E+02 0.116E+03 0.120E+02   -.977E+01 -.115E+03 -.119E+02   -.163E+01 -.127E+01 -.872E-01   0.312E-03 -.510E-04 -.113E-03
   0.126E+02 0.545E+01 -.674E+02   -.123E+02 -.527E+01 0.676E+02   -.328E+00 -.180E+00 -.188E+00   -.183E-04 0.603E-04 0.250E-03
   -.911E+00 0.490E-01 -.335E+02   0.902E+00 -.353E-01 0.340E+02   0.108E-01 -.114E-01 -.452E+00   0.799E-04 0.142E-03 -.291E-03
   -.197E+01 -.511E+00 -.469E+02   0.194E+01 0.584E+00 0.472E+02   0.240E-01 -.752E-01 -.254E+00   -.165E-04 -.264E-03 0.221E-03
   0.327E+01 0.242E+01 0.289E+02   -.322E+01 -.256E+01 -.293E+02   -.477E-01 0.143E+00 0.460E+00   -.423E-04 -.225E-03 0.393E-04
   0.577E+00 -.255E+00 0.644E+02   -.575E+00 0.242E+00 -.646E+02   -.342E-02 0.123E-01 0.128E+00   -.585E-04 -.294E-04 -.277E-03
   -.640E+01 -.411E+01 0.548E+02   0.621E+01 0.401E+01 -.551E+02   0.177E+00 0.968E-01 0.292E+00   -.486E-03 -.119E-03 -.109E-03
   0.403E+01 0.695E+01 -.571E+02   -.395E+01 -.695E+01 0.573E+02   -.798E-01 0.276E-02 -.195E+00   0.292E-04 0.129E-03 0.158E-03
   0.881E+00 0.458E+01 -.502E+02   -.897E+00 -.455E+01 0.502E+02   0.181E-01 -.313E-01 -.285E-01   0.108E-03 0.211E-03 -.274E-03
   -.425E+00 0.115E+01 -.431E+02   0.413E+00 -.111E+01 0.432E+02   0.122E-01 -.420E-01 -.166E+00   -.104E-03 0.175E-03 -.195E-03
   -.681E+01 -.582E+01 0.423E+02   0.663E+01 0.588E+01 -.425E+02   0.174E+00 -.586E-01 0.257E+00   0.110E-03 -.108E-03 0.519E-03
   0.188E+01 -.121E+01 0.468E+02   -.184E+01 0.116E+01 -.468E+02   -.412E-01 0.562E-01 -.415E-01   -.890E-04 -.137E-03 -.179E-03
   -.166E+01 -.291E+01 0.596E+02   0.165E+01 0.290E+01 -.597E+02   0.155E-01 0.132E-01 0.150E+00   -.486E-04 -.815E-04 0.417E-04
   0.833E+01 0.405E+02 -.198E+01   -.925E+01 -.399E+02 0.195E+01   0.926E+00 -.601E+00 0.264E-01   0.803E-04 0.186E-03 0.148E-03
   0.978E+01 0.383E+02 -.819E+01   -.109E+02 -.375E+02 0.808E+01   0.117E+01 -.793E+00 0.110E+00   -.122E-04 0.100E-05 -.987E-04
   0.967E+01 0.410E+02 0.669E+01   -.108E+02 -.403E+02 -.652E+01   0.109E+01 -.679E+00 -.170E+00   0.295E-04 0.134E-03 -.125E-03
   -.726E+01 -.388E+02 -.396E+01   0.808E+01 0.383E+02 0.416E+01   -.820E+00 0.495E+00 -.205E+00   -.466E-04 0.941E-04 0.287E-03
   -.871E+01 -.396E+02 0.637E+01   0.977E+01 0.388E+02 -.624E+01   -.105E+01 0.793E+00 -.135E+00   0.721E-04 0.846E-04 -.203E-03
   -.986E+01 -.396E+02 0.551E+01   0.109E+02 0.389E+02 -.544E+01   -.104E+01 0.665E+00 -.700E-01   -.222E-05 0.121E-03 -.500E-04
   -.385E+02 -.109E+02 0.259E+01   0.385E+02 0.959E+01 -.247E+01   -.123E-02 0.126E+01 -.120E+00   -.733E-04 0.276E-04 0.906E-04
   -.403E+02 -.143E+02 -.853E+01   0.401E+02 0.130E+02 0.842E+01   0.214E+00 0.128E+01 0.103E+00   -.297E-04 0.363E-04 -.139E-03
   -.405E+02 -.115E+02 0.740E+01   0.404E+02 0.102E+02 -.723E+01   0.569E-01 0.132E+01 -.168E+00   -.140E-03 -.825E-04 -.176E-03
   0.362E+02 0.108E+02 -.106E+02   -.363E+02 -.936E+01 0.105E+02   0.110E+00 -.140E+01 0.138E+00   -.571E-04 -.375E-05 0.287E-03
   0.390E+02 0.116E+02 0.564E+01   -.388E+02 -.103E+02 -.547E+01   -.159E+00 -.135E+01 -.161E+00   0.305E-04 -.110E-04 -.637E-04
   0.408E+02 0.130E+02 0.472E+01   -.407E+02 -.118E+02 -.461E+01   -.128E+00 -.117E+01 -.108E+00   -.131E-03 0.460E-04 0.418E-04
   0.310E+02 -.296E+02 0.104E+01   -.298E+02 0.301E+02 -.915E+00   -.116E+01 -.585E+00 -.127E+00   0.653E-04 -.425E-04 0.105E-03
   0.311E+02 -.280E+02 -.100E+02   -.299E+02 0.284E+02 0.998E+01   -.119E+01 -.400E+00 0.458E-01   -.181E-04 -.852E-04 -.762E-05
   0.310E+02 -.291E+02 0.681E+01   -.298E+02 0.298E+02 -.668E+01   -.118E+01 -.609E+00 -.131E+00   0.115E-03 -.872E-04 -.699E-04
   -.295E+02 0.303E+02 -.833E+01   0.283E+02 -.311E+02 0.816E+01   0.116E+01 0.710E+00 0.162E+00   0.730E-04 -.703E-04 0.178E-03
   -.303E+02 0.280E+02 0.600E+01   0.290E+02 -.286E+02 -.584E+01   0.128E+01 0.534E+00 -.163E+00   0.412E-04 -.281E-04 -.218E-03
   -.307E+02 0.289E+02 0.586E+01   0.296E+02 -.294E+02 -.574E+01   0.105E+01 0.455E+00 -.124E+00   0.487E-04 -.136E-03 -.467E-04
   0.277E+02 0.751E+00 0.601E+02   -.320E+02 -.107E+01 -.666E+02   0.425E+01 0.322E+00 0.653E+01   0.525E-04 0.254E-05 0.866E-04
   -.265E+00 -.185E-02 -.696E+02   0.293E+00 0.181E-02 0.775E+02   -.272E-01 -.203E-03 -.789E+01   -.789E-06 -.340E-06 -.100E-03
   -.154E+01 -.352E-01 -.710E+02   0.177E+01 0.439E-01 0.789E+02   -.235E+00 -.816E-02 -.785E+01   0.874E-05 0.434E-06 -.114E-03
   -.154E+02 -.809E+00 -.685E+02   0.175E+02 0.958E+00 0.759E+02   -.217E+01 -.148E+00 -.747E+01   0.140E-04 0.344E-05 0.108E-03
   0.197E+01 0.237E-01 0.677E+02   -.230E+01 -.441E-01 -.756E+02   0.327E+00 0.200E-01 0.784E+01   0.565E-06 0.386E-05 -.609E-05
   -.338E+00 0.689E-01 -.757E+02   0.364E+00 -.816E-01 0.836E+02   -.258E-01 0.128E-01 -.786E+01   0.105E-05 0.184E-05 0.619E-04
 -----------------------------------------------------------------------------------------------
   0.647E+01 0.279E+00 -.518E+02   0.333E-13 -.471E-12 0.369E-12   -.647E+01 -.281E+00 0.518E+02   0.921E-04 -.482E-03 -.269E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93449      0.73202      0.42422        -0.002091     -0.001036      0.001234
      2.97458      0.74988      7.31184         0.004060      0.000668     -0.002086
      2.87329      0.69823     14.27575        -0.000371     -0.001457     -0.000263
      1.83734      7.53210      6.45075         0.002956      0.002292     -0.000235
      1.80396      7.51620     13.35864        -0.000249      0.000363      0.000008
      1.83893      7.53084     20.26790         0.003391      0.000578     -0.001114
      7.54381      2.10147      0.46919         0.011358     -0.006018      0.004330
      7.41555      2.18531      7.34732        -0.000345     -0.002307      0.000212
      7.52700      2.12169     14.28346         0.004809     -0.002673      0.000695
     -2.79577      6.19297      6.38392         0.000343      0.001524      0.000719
     -2.64230      6.08906     13.35547        -0.002029      0.004034     -0.000743
     -2.66434      6.11069     20.24486        -0.004991      0.004734     -0.001114
      3.94640      5.45710      0.47186        -0.001906      0.015095      0.004663
      3.94420      5.30736      7.35786        -0.000109      0.002722      0.001599
      3.94629      5.45258     14.28528        -0.000520      0.005033      0.002240
      0.84454      2.78963      6.38800         0.000238     -0.002564     -0.001545
      0.83505      2.94044     13.35391         0.001656     -0.005358     -0.002091
      0.83854      2.91615     20.24176        -0.000931     -0.006619     -0.002272
      2.00411      7.60462      3.95151         0.001494      0.002323      0.001093
      1.99525      7.62787     10.86698         0.002253      0.001024     -0.000043
      1.99899      7.62675     17.77054        -0.004967     -0.004170     -0.001701
      2.81965      0.68277      2.92515         0.008851      0.007432      0.002895
      2.75026      0.62880      9.80568        -0.006409     -0.004254     -0.003246
      2.86777      0.70345     16.77892         0.001977      0.000722     -0.000353
     -2.71669      6.11778      3.88221         0.001163     -0.001744      0.000864
     -2.81508      6.17809     10.86149         0.005106     -0.003281     -0.001431
     -2.77429      6.14843     17.74682         0.003972     -0.002224     -0.001629
      7.51793      2.15121      2.97536        -0.008279      0.007731      0.004210
      7.58294      2.10790      9.83889        -0.003756      0.003671      0.000581
      7.50098      2.14028     16.78698        -0.004285      0.002613      0.000790
      0.82662      2.85904      3.88599        -0.000940      0.003845     -0.001942
      0.82620      2.73843     10.86030        -0.001552      0.004275     -0.002705
      0.83444      2.78561     17.74352        -0.000757      0.005111     -0.003293
      3.96009      5.42553      2.97723        -0.000052     -0.010586      0.004202
      3.95143      5.51136      9.84841         0.001689     -0.006627      0.002310
      3.96316      5.42861     16.78840        -0.000314     -0.004918      0.002037
     -0.85027      4.03404      1.69070        -0.001925      0.002392      0.000292
     -0.83115      4.02559      8.58263         0.000935     -0.001124     -0.000996
     -0.84676      4.02834     15.52499        -0.001237      0.000671      0.000874
      5.63647      4.23988      5.16757        -0.000366      0.000234      0.001515
      5.61803      4.24725     12.10596         0.000290      0.001262      0.001323
      5.63047      4.23747     19.01092        -0.001458      0.001823      0.000227
      1.71360      5.51571      1.72839        -0.000881     -0.000283      0.005078
      1.71198      5.52297      8.61695         0.000753      0.000538      0.002174
      1.71534      5.52803     15.54227        -0.000467     -0.001419      0.002352
      3.07787      2.77140      5.13590         0.000009      0.000296     -0.002811
      3.06662      2.73556     12.08839         0.000367     -0.000007     -0.003225
      3.07507      2.76215     18.98418        -0.001173     -0.002115     -0.002941
     -0.86505      6.98894      1.68821        -0.002343      0.000568      0.002311
     -0.87306      6.98555      8.58488         0.001984      0.000150     -0.000420
     -0.85906      6.99116     15.52917         0.001362      0.000120      0.000258
      5.66867      1.28945      5.17891        -0.003590     -0.000456     -0.000327
      5.64576      1.28697     12.10034         0.001592      0.000990     -0.000864
      5.63927      1.27959     19.00773         0.002888      0.000948     -0.000398
      5.03410      1.01822      1.76683         0.003288     -0.000610     -0.007036
      5.01454      1.02214      8.73502        -0.001662      0.001268      0.003676
      5.02494      1.03173     15.54007         0.000628      0.000352     -0.002227
     -0.23951      7.26534      5.07229         0.002180     -0.003739      0.001561
     -0.25605      7.25658     11.96368         0.001184      0.001103     -0.001980
     -0.23305      7.23725     18.89757        -0.001063      0.002350      0.003822
      6.14900      3.81055      1.68293        -0.000921     -0.001666     -0.011764
      6.15864      3.86395      8.70829         0.000042      0.001965     -0.005034
      6.14888      3.82973     15.52091        -0.000755     -0.000302     -0.006561
     -1.36412      4.47896      5.20836        -0.000444     -0.000716      0.003944
     -1.37675      4.42454     11.98124         0.000890     -0.000383      0.007056
     -1.36365      4.42376     18.93177        -0.000386      0.001369      0.007869
      3.17484      3.40710      1.71071         0.000762      0.001570     -0.014248
      3.13511      3.38953      8.73505        -0.001133     -0.001343     -0.002449
      3.16331      3.40966     15.53360         0.000036     -0.000359     -0.005005
      1.60244      4.86462      5.17068        -0.000334     -0.000300      0.002694
      1.63413      4.86473     11.97050         0.000036     -0.000102      0.003268
      1.63062      4.87897     18.91032        -0.000684     -0.001070      0.007102
      0.04349      0.00034      1.79712        -0.009589      0.000889      0.009868
      4.75252      8.27047      8.21763         0.000832     -0.000868     -0.000663
      0.00350     -0.00006     15.71445         0.001475      0.000249      0.005654
      4.70778      8.26926      5.02958         0.008162      0.000180      0.006249
      0.00045     -0.00044     12.47538         0.000869     -0.000642     -0.007063
     -4.75569      8.27339     19.28186         0.000674     -0.002167     -0.009514
      1.20989      2.11959      1.66293         0.001030     -0.002794      0.000154
      1.16634      2.03542      8.61736        -0.000285     -0.000350     -0.002432
      1.20502      2.08166     15.51367        -0.001281     -0.000590     -0.002498
      3.58487      6.10678      5.21704        -0.002638      0.000387      0.000604
      3.59344      6.23169     12.07653        -0.000605     -0.000762     -0.000235
      3.59762      6.20857     18.98634         0.001916     -0.002358      0.000976
      2.40300      8.26299      1.70060         0.001397     -0.000712      0.000087
      7.17915      0.01070      8.63336         0.000409      0.000284      0.001271
      2.37665      8.26804     15.52016        -0.000015     -0.000084      0.004005
      2.35922      0.01018      5.13770         0.003052     -0.001931      0.003366
     -2.41899      8.27172     12.06290         0.001471     -0.000658      0.000542
     -2.37244      8.26707     18.97238         0.001477     -0.001605     -0.003188
      5.99421      6.16005      1.66996         0.000462     -0.001925      0.000838
      5.94506      6.24392      8.62659        -0.000253      0.000247     -0.000655
     -3.56814      6.19061     15.51661        -0.001355     -0.000084     -0.001358
     -1.21414      2.14177      5.20184        -0.002988     -0.000649     -0.000326
     -1.17582      2.04316     12.07236        -0.001392     -0.000686     -0.001401
     -1.18274      2.05708     18.97893         0.002096      0.001170      0.000517
      0.03483      5.57177      6.88584         0.000345      0.000049      0.001332
      0.00673      5.51786     13.77785         0.001516      0.002562      0.001467
      0.01777      5.52520     20.69333        -0.000170     -0.001914      0.003162
      4.77086      2.74400      6.91752        -0.001772     -0.002988     -0.001906
      4.77001      2.75169     13.80687        -0.001507     -0.000966     -0.002211
      4.76230      2.72557     20.71040        -0.005907     -0.002903     -0.003753
      4.80412      2.76236      3.45402         0.001344      0.003172     -0.004184
      4.79064      2.77091     10.40045         0.002643      0.004698     -0.001374
      4.79009      2.76303     17.27518        -0.000341      0.001969     -0.002108
     -0.02441      5.49991      3.40947         0.000940     -0.001952      0.002306
     -0.00972      5.50908     10.29737        -0.001903     -0.001927      0.001440
     -0.00761      5.50130     17.21634        -0.001056     -0.000684      0.002857
      3.67515      0.24768      1.70359         0.002058      0.000608     -0.000379
      3.66364      0.24634      8.61026        -0.000429     -0.000317      0.000632
      3.67180      0.24877     15.53183         0.001210     -0.001038     -0.000263
      1.12187      8.02953      5.16134         0.000693     -0.000416     -0.000190
      1.09907      8.02612     12.07146         0.001251      0.000658     -0.000385
      1.11476      8.02281     18.98388         0.000174     -0.000058      0.000635
      7.51062      3.04304      1.70416         0.000337      0.000144     -0.001208
      7.50042      3.07004      8.62195        -0.000807      0.000632     -0.001435
      7.50372      3.04985     15.52943         0.000182      0.000434     -0.000958
     -2.73038      5.23826      5.16122         0.000249     -0.000110      0.001108
     -2.72191      5.21361     12.07560         0.000977      0.000470      0.001776
     -2.71378      5.20728     18.98201        -0.000370      0.001475      0.001417
      3.16498      4.97024      1.72388        -0.000790      0.001652     -0.000355
      3.15061      4.94770      8.64429         0.000385     -0.001111      0.000762
      3.16270      4.97299     15.53900        -0.001065     -0.000088      0.000549
      1.62144      3.30076      5.14376        -0.000696     -0.000000     -0.001577
      1.62393      3.30534     12.06656        -0.000148     -0.000462     -0.001014
      1.62978      3.31823     18.96703        -0.001465     -0.000919     -0.000399
      4.17801      8.22964      4.20777         0.001677     -0.000157      0.006163
     -4.77218      8.27197     13.45402         0.001026     -0.000225     -0.007744
      0.05023      0.00201     20.26168        -0.002424      0.000536     -0.010084
      0.31493      0.01861      2.73754        -0.006781      0.000975      0.009820
      4.71139      8.26791      7.23777        -0.003823     -0.000413     -0.000044
     -4.76920      8.27075     16.69253         0.000653      0.000151      0.005356
 -----------------------------------------------------------------------------------
    total drift:                                0.002848     -0.002545     -0.007516


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63726790 eV

  energy  without entropy=     -934.63726790  energy(sigma->0) =     -934.63726790
 
 d Force = 0.4819499E-04[ 0.472E-04, 0.492E-04]  d Energy = 0.4917690E-04-0.982E-06
 d Force =-0.2606344E-01[-0.261E-01,-0.261E-01]  d Ewald  =-0.2606318E-01-0.259E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.21347      0.55170     -0.08701
      0.55170    -44.04738      0.02971
     -0.08701      0.02971    -45.93554
  FORCES: max atom, RMS     0.015913    0.005342
  FORCE total and by dimension    0.061374    0.015095
  Stress total and by dimension   79.246344   47.213470
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.727E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9116
 eigenvalue spectrum of G is  1.9116  1.9116


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61313.85 KBytes
  max/ min on nodes  :       5744.55       4783.69

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.61: real time    7.64


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.86: real time    1.87

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.3109800E-03  (-0.4578758E-01)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8604340 magnetization 

 Broyden mixing:
  rms(total) = 0.11382E-01    rms(broyden)= 0.11260E-01
  rms(prec ) = 0.11594E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.11849506
  -Hartree energ DENC   =    -17283.82741758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55545150
  PAW double counting   =    101738.55951578  -101734.82877487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.62463918
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63695701 eV

  energy without entropy =     -934.63695701  energy(sigma->0) =     -934.63695701


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.9752573E-03  (-0.1076347E-02)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8604956 magnetization 

 Broyden mixing:
  rms(total) = 0.54529E-02    rms(broyden)= 0.54252E-02
  rms(prec ) = 0.57252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9084
  0.9084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.11849506
  -Hartree energ DENC   =    -17283.80430970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55373460
  PAW double counting   =    101739.01037205  -101735.28033691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64629965
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63793227 eV

  energy without entropy =     -934.63793227  energy(sigma->0) =     -934.63793227


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




----------------------------------------- Iteration   14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4966
 total energy-change (2. order) : 0.7108762E-04  (-0.3220322E-04)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8603793 magnetization 

 Broyden mixing:
  rms(total) = 0.35334E-02    rms(broyden)= 0.35304E-02
  rms(prec ) = 0.37292E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6619
  1.0351  2.2888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.11849506
  -Hartree energ DENC   =    -17283.82222814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55479423
  PAW double counting   =    101739.00357689  -101735.27350027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.62941124
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63786118 eV

  energy without entropy =     -934.63786118  energy(sigma->0) =     -934.63786118


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




----------------------------------------- Iteration   14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.32

 eigenvalue-minimisations  :  4251
 total energy-change (2. order) : 0.1982207E-04  (-0.1944365E-04)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602061 magnetization 

 Broyden mixing:
  rms(total) = 0.97474E-03    rms(broyden)= 0.97289E-03
  rms(prec ) = 0.10267E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3859
  2.2370  0.9603  0.9603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.11849506
  -Hartree energ DENC   =    -17283.83749513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55556084
  PAW double counting   =    101738.92353656  -101735.19264933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61570164
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63784136 eV

  energy without entropy =     -934.63784136  energy(sigma->0) =     -934.63784136


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




----------------------------------------- Iteration   14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.96: real time    0.97
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.51

 eigenvalue-minimisations  :  5233
 total energy-change (2. order) : 0.3211026E-05  (-0.1363839E-05)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602219 magnetization 

 Broyden mixing:
  rms(total) = 0.49978E-03    rms(broyden)= 0.49955E-03
  rms(prec ) = 0.52140E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4072
  2.2582  0.9164  1.2272  1.2272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.11849506
  -Hartree energ DENC   =    -17283.83005791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55506080
  PAW double counting   =    101738.90439492  -101735.17323857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.62290472
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63783815 eV

  energy without entropy =     -934.63783815  energy(sigma->0) =     -934.63783815


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




----------------------------------------- Iteration   14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1973967E-06  (-0.5624665E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49548.11849506
  -Hartree energ DENC   =    -17283.82639511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55481779
  PAW double counting   =    101738.87963743  -101735.14817443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.62663136
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63783835 eV

  energy without entropy =     -934.63783835  energy(sigma->0) =     -934.63783835


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




 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 -71.4989       2 -71.4751       3 -71.4849       4 -71.4990       5 -71.4758
       6 -71.4842       7 -71.5208       8 -71.5036       9 -71.4831      10 -71.5386
      11 -71.4686      12 -71.4926      13 -71.5049      14 -71.5284      15 -71.4803
      16 -71.5218      17 -71.4642      18 -71.4993      19 -71.5255      20 -71.4937
      21 -71.4864      22 -71.4925      23 -71.4887      24 -71.4541      25 -71.5115
      26 -71.4874      27 -71.4984      28 -71.4975      29 -71.5019      30 -71.4520
      31 -71.4963      32 -71.4816      33 -71.5039      34 -71.4836      35 -71.5115
      36 -71.4509      37 -71.7363      38 -71.7327      39 -71.7027      40 -71.7567
      41 -71.7289      42 -71.7062      43 -71.7235      44 -71.7507      45 -71.6987
      46 -71.7362      47 -71.7260      48 -71.7128      49 -71.7019      50 -71.7483
      51 -71.6964      52 -71.6962      53 -71.7280      54 -71.7132      55 -71.6967
      56 -71.7092      57 -71.6921      58 -71.6911      59 -71.6951      60 -71.6937
      61 -71.7332      62 -71.7017      63 -71.6921      64 -71.7770      65 -71.6946
      66 -71.6900      67 -71.7170      68 -71.7033      69 -71.6897      70 -71.7528
      71 -71.6888      72 -71.6898      73 -71.2636      74 -71.0279      75 -71.2170
      76 -71.3388      77 -71.0677      78 -71.1116      79 -44.6356      80 -44.6151
      81 -44.6018      82 -44.6964      83 -44.5949      84 -44.6079      85 -44.6780
      86 -44.6024      87 -44.6105      88 -44.7498      89 -44.6134      90 -44.5989
      91 -44.6101      92 -44.6292      93 -44.6021      94 -44.6394      95 -44.5942
      96 -44.6157      97 -44.8543      98 -44.9594      99 -44.9177     100 -44.9818
     101 -44.8275     102 -44.8427     103 -44.8499     104 -44.8435     105 -44.8737
     106 -44.8681     107 -44.8508     108 -44.7735     109 -86.5477     110 -86.5545
     111 -86.5284     112 -86.5563     113 -86.5449     114 -86.5415     115 -86.5668
     116 -86.5541     117 -86.5281     118 -86.5896     119 -86.5404     120 -86.5412
     121 -86.5540     122 -86.5671     123 -86.5272     124 -86.5711     125 -86.5379
     126 -86.5456     127 -36.2344     128 -35.7131     129 -35.7372     130 -36.0880
     131 -35.5897     132 -35.9693
 
 
 
 E-fermi :   2.0972     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0870      2.00000
      2     -36.0648      2.00000
      3     -36.0286      2.00000
      4     -35.9912      2.00000
      5     -35.9886      2.00000
      6     -35.9787      2.00000
      7     -35.9711      2.00000
      8     -35.9691      2.00000
      9     -35.9648      2.00000
     10     -35.9557      2.00000
     11     -35.9431      2.00000
     12     -35.8978      2.00000
     13     -35.8655      2.00000
     14     -35.8240      2.00000
     15     -35.7990      2.00000
     16     -35.7695      2.00000
     17     -35.7627      2.00000
     18     -35.7503      2.00000
     19     -35.7391      2.00000
     20     -35.7386      2.00000
     21     -35.7369      2.00000
     22     -35.7351      2.00000
     23     -35.7346      2.00000
     24     -35.7311      2.00000
     25     -35.7277      2.00000
     26     -35.7261      2.00000
     27     -35.7261      2.00000
     28     -35.7234      2.00000
     29     -35.7184      2.00000
     30     -35.7164      2.00000
     31     -18.3228      2.00000
     32     -18.2989      2.00000
     33     -18.2940      2.00000
     34     -18.2882      2.00000
     35     -18.2720      2.00000
     36     -18.2571      2.00000
     37     -18.2536      2.00000
     38     -18.2495      2.00000
     39     -18.2423      2.00000
     40     -18.2242      2.00000
     41     -18.2167      2.00000
     42     -18.1703      2.00000
     43     -18.1649      2.00000
     44     -18.1595      2.00000
     45     -18.1550      2.00000
     46     -18.1443      2.00000
     47     -18.0727      2.00000
     48     -18.0619      2.00000
     49     -17.5651      2.00000
     50     -17.4486      2.00000
     51     -17.4455      2.00000
     52     -17.3116      2.00000
     53     -17.2903      2.00000
     54     -17.2724      2.00000
     55     -17.2549      2.00000
     56     -17.2512      2.00000
     57     -17.2362      2.00000
     58     -17.2319      2.00000
     59     -17.2251      2.00000
     60     -17.2240      2.00000
     61     -17.2130      2.00000
     62     -17.1866      2.00000
     63     -17.1836      2.00000
     64     -17.1815      2.00000
     65     -17.1782      2.00000
     66     -17.1737      2.00000
     67     -17.1603      2.00000
     68     -17.1432      2.00000
     69     -17.1276      2.00000
     70     -17.1136      2.00000
     71     -17.1093      2.00000
     72     -17.1030      2.00000
     73     -17.0952      2.00000
     74     -17.0858      2.00000
     75     -17.0832      2.00000
     76     -17.0796      2.00000
     77     -17.0750      2.00000
     78     -17.0728      2.00000
     79     -17.0714      2.00000
     80     -17.0577      2.00000
     81     -17.0562      2.00000
     82     -17.0466      2.00000
     83     -17.0403      2.00000
     84     -17.0370      2.00000
     85     -17.0348      2.00000
     86     -17.0290      2.00000
     87     -17.0264      2.00000
     88     -17.0036      2.00000
     89     -16.9896      2.00000
     90     -16.9654      2.00000
     91     -16.9622      2.00000
     92     -16.9548      2.00000
     93     -16.9481      2.00000
     94     -16.9412      2.00000
     95     -16.9357      2.00000
     96     -16.9127      2.00000
     97     -16.9045      2.00000
     98     -16.8993      2.00000
     99     -16.8950      2.00000
    100     -16.8932      2.00000
    101     -16.8895      2.00000
    102     -16.8848      2.00000
    103     -16.8801      2.00000
    104     -16.8756      2.00000
    105     -16.8736      2.00000
    106     -16.8722      2.00000
    107     -16.8687      2.00000
    108     -16.8605      2.00000
    109     -16.8557      2.00000
    110     -16.8541      2.00000
    111     -16.8471      2.00000
    112     -16.8422      2.00000
    113     -16.8376      2.00000
    114     -16.8361      2.00000
    115     -16.8305      2.00000
    116     -16.8096      2.00000
    117     -16.8047      2.00000
    118     -16.7937      2.00000
    119     -16.7876      2.00000
    120     -16.7806      2.00000
    121     -16.7801      2.00000
    122     -16.7385      2.00000
    123     -16.7316      2.00000
    124     -16.7056      2.00000
    125     -16.6946      2.00000
    126     -16.6919      2.00000
    127     -16.6898      2.00000
    128     -16.6885      2.00000
    129     -16.6853      2.00000
    130     -16.6815      2.00000
    131     -16.6463      2.00000
    132     -16.6416      2.00000
    133     -16.6396      2.00000
    134     -16.6316      2.00000
    135     -16.6103      2.00000
    136     -16.6100      2.00000
    137     -16.5991      2.00000
    138     -16.5962      2.00000
    139     -15.5866      2.00000
    140     -15.4469      2.00000
    141     -15.4384      2.00000
    142     -15.4356      2.00000
    143     -15.4259      2.00000
    144     -15.3872      2.00000
    145     -15.3837      2.00000
    146     -15.3780      2.00000
    147     -15.3716      2.00000
    148     -15.3636      2.00000
    149     -15.3540      2.00000
    150     -15.3445      2.00000
    151     -15.3207      2.00000
    152     -15.3173      2.00000
    153     -15.3116      2.00000
    154     -15.3086      2.00000
    155     -15.2623      2.00000
    156     -15.2411      2.00000
    157     -15.2378      2.00000
    158     -15.2351      2.00000
    159     -15.2282      2.00000
    160     -15.2265      2.00000
    161     -15.2197      2.00000
    162     -15.2054      2.00000
    163     -15.2035      2.00000
    164     -15.1917      2.00000
    165     -15.1890      2.00000
    166     -15.1851      2.00000
    167     -15.1816      2.00000
    168     -15.1773      2.00000
    169     -15.1701      2.00000
    170     -15.1676      2.00000
    171     -15.1628      2.00000
    172     -15.1545      2.00000
    173     -15.1433      2.00000
    174     -15.1398      2.00000
    175     -15.1210      2.00000
    176     -15.0944      2.00000
    177     -15.0939      2.00000
    178     -15.0903      2.00000
    179     -15.0875      2.00000
    180     -15.0836      2.00000
    181     -15.0807      2.00000
    182     -15.0559      2.00000
    183     -15.0550      2.00000
    184     -15.0454      2.00000
    185     -15.0406      2.00000
    186     -15.0356      2.00000
    187     -15.0321      2.00000
    188     -15.0160      2.00000
    189     -15.0106      2.00000
    190     -14.9586      2.00000
    191     -14.9504      2.00000
    192     -14.9483      2.00000
    193     -14.9333      2.00000
    194     -14.8051      2.00000
    195     -14.7883      2.00000
    196     -14.6675      2.00000
    197     -14.6374      2.00000
    198     -14.5940      2.00000
    199      -5.3284      2.00000
    200      -5.1807      2.00000
    201      -5.1790      2.00000
    202      -5.0021      2.00000
    203      -4.9981      2.00000
    204      -4.9323      2.00000
    205      -4.9278      2.00000
    206      -4.9114      2.00000
    207      -4.9091      2.00000
    208      -4.9031      2.00000
    209      -4.8963      2.00000
    210      -4.8527      2.00000
    211      -4.8432      2.00000
    212      -4.8285      2.00000
    213      -4.8242      2.00000
    214      -4.8232      2.00000
    215      -4.8125      2.00000
    216      -4.8104      2.00000
    217      -3.2917      2.00000
    218      -3.1303      2.00000
    219      -3.0814      2.00000
    220      -3.0739      2.00000
    221      -3.0413      2.00000
    222      -3.0244      2.00000
    223      -3.0184      2.00000
    224      -3.0150      2.00000
    225      -3.0095      2.00000
    226      -2.9927      2.00000
    227      -2.9893      2.00000
    228      -2.9838      2.00000
    229      -2.9820      2.00000
    230      -2.9791      2.00000
    231      -2.9749      2.00000
    232      -2.9358      2.00000
    233      -2.9311      2.00000
    234      -2.9246      2.00000
    235      -2.8689      2.00000
    236      -2.8598      2.00000
    237      -2.8057      2.00000
    238      -2.7819      2.00000
    239      -2.7734      2.00000
    240      -2.7464      2.00000
    241      -2.7446      2.00000
    242      -2.7263      2.00000
    243      -2.6912      2.00000
    244      -2.6517      2.00000
    245      -2.6447      2.00000
    246      -2.6432      2.00000
    247      -2.6386      2.00000
    248      -2.6296      2.00000
    249      -2.6134      2.00000
    250      -2.6012      2.00000
    251      -2.5734      2.00000
    252      -2.5589      2.00000
    253      -2.5522      2.00000
    254      -2.5477      2.00000
    255      -2.5440      2.00000
    256      -2.5415      2.00000
    257      -2.5050      2.00000
    258      -2.4808      2.00000
    259      -2.4731      2.00000
    260      -2.4680      2.00000
    261      -2.4610      2.00000
    262      -2.4580      2.00000
    263      -2.4428      2.00000
    264      -2.4256      2.00000
    265      -2.4239      2.00000
    266      -2.4193      2.00000
    267      -2.4113      2.00000
    268      -2.4103      2.00000
    269      -2.4044      2.00000
    270      -2.3577      2.00000
    271      -2.3335      2.00000
    272      -2.3303      2.00000
    273      -2.3012      2.00000
    274      -2.0404      2.00000
    275      -1.9028      2.00000
    276      -1.7415      2.00000
    277      -1.1078      2.00000
    278      -1.0914      2.00000
    279      -1.0815      2.00000
    280      -1.0575      2.00000
    281      -1.0434      2.00000
    282      -1.0099      2.00000
    283      -0.8877      2.00000
    284      -0.8734      2.00000
    285      -0.8692      2.00000
    286      -0.8586      2.00000
    287      -0.7942      2.00000
    288      -0.7848      2.00000
    289      -0.7463      2.00000
    290      -0.7359      2.00000
    291      -0.7175      2.00000
    292      -0.6923      2.00000
    293      -0.6871      2.00000
    294      -0.6850      2.00000
    295      -0.6730      2.00000
    296      -0.6656      2.00000
    297      -0.6491      2.00000
    298      -0.6136      2.00000
    299      -0.5307      2.00000
    300      -0.5188      2.00000
    301      -0.5153      2.00000
    302      -0.5054      2.00000
    303      -0.5040      2.00000
    304      -0.4983      2.00000
    305      -0.4939      2.00000
    306      -0.4718      2.00000
    307      -0.4641      2.00000
    308      -0.4616      2.00000
    309      -0.4529      2.00000
    310      -0.4451      2.00000
    311      -0.4357      2.00000
    312      -0.4024      2.00000
    313      -0.3986      2.00000
    314      -0.3902      2.00000
    315      -0.3801      2.00000
    316      -0.3608      2.00000
    317      -0.3518      2.00000
    318      -0.3470      2.00000
    319      -0.3343      2.00000
    320      -0.3242      2.00000
    321      -0.3155      2.00000
    322      -0.2985      2.00000
    323      -0.2957      2.00000
    324      -0.2789      2.00000
    325      -0.2700      2.00000
    326      -0.2618      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0617      2.00000
    330      -0.0578      2.00000
    331       0.0077      2.00000
    332       0.0177      2.00000
    333       0.0393      2.00000
    334       0.0434      2.00000
    335       0.0463      2.00000
    336       0.0494      2.00000
    337       0.0520      2.00000
    338       0.0994      2.00000
    339       0.1047      2.00000
    340       0.1170      2.00000
    341       0.1227      2.00000
    342       0.1296      2.00000
    343       0.1376      2.00000
    344       0.1740      2.00000
    345       0.1837      2.00000
    346       0.1895      2.00000
    347       0.1917      2.00000
    348       0.1963      2.00000
    349       0.2042      2.00000
    350       0.2059      2.00000
    351       0.2388      2.00000
    352       0.2458      2.00000
    353       0.2560      2.00000
    354       0.2626      2.00000
    355       0.2762      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2956      2.00000
    359       0.3756      2.00000
    360       0.3898      2.00000
    361       0.4081      2.00000
    362       0.4130      2.00000
    363       0.4216      2.00000
    364       0.4568      2.00000
    365       0.4721      2.00000
    366       0.6858      2.00000
    367       0.8717      2.00000
    368       0.8953      2.00000
    369       0.9255      2.00000
    370       0.9449      2.00000
    371       0.9503      2.00000
    372       0.9608      2.00000
    373       0.9812      2.00000
    374       0.9909      2.00000
    375       0.9925      2.00000
    376       0.9969      2.00000
    377       1.0262      2.00000
    378       1.0397      2.00000
    379       1.0643      2.00000
    380       1.1282      2.00000
    381       1.1313      2.00000
    382       1.1901      2.00000
    383       1.1972      2.00000
    384       1.2048      2.00000
    385       1.2416      2.00000
    386       1.2422      2.00000
    387       1.2498      2.00000
    388       1.2528      2.00000
    389       1.2564      2.00000
    390       1.2593      2.00000
    391       1.2670      2.00000
    392       1.2703      2.00000
    393       1.2966      2.00000
    394       1.3009      2.00000
    395       1.3075      2.00000
    396       1.3087      2.00000
    397       1.3211      2.00000
    398       1.3397      2.00000
    399       1.3622      2.00000
    400       1.3770      2.00000
    401       1.3836      2.00000
    402       1.3978      2.00000
    403       1.4087      2.00000
    404       1.4269      2.00000
    405       1.4304      2.00000
    406       1.4431      2.00000
    407       1.4577      2.00000
    408       1.4853      2.00000
    409       1.4905      2.00000
    410       1.5309      2.00000
    411       1.5384      2.00000
    412       1.5396      2.00000
    413       1.5691      2.00000
    414       1.5705      2.00000
    415       1.6324      2.00000
    416       1.6356      2.00000
    417       1.6458      2.00000
    418       1.6541      2.00000
    419       1.6587      2.00000
    420       1.6802      2.00000
    421       1.6880      2.00000
    422       1.6884      2.00000
    423       1.6986      2.00000
    424       1.7088      2.00000
    425       1.7175      2.00000
    426       1.7281      2.00000
    427       1.7369      2.00000
    428       1.7442      2.00000
    429       1.7676      2.00000
    430       1.7835      2.00000
    431       1.8018      2.00000
    432       1.8070      2.00000
    433       7.1155      0.00000
    434       7.7028      0.00000
    435       7.8084      0.00000
    436       8.1710      0.00000
    437       8.3835      0.00000
    438       8.4680      0.00000
    439       8.4942      0.00000
    440       8.5161      0.00000
    441       8.5379      0.00000
    442       8.5620      0.00000
    443       8.5656      0.00000
    444       8.5780      0.00000
    445       8.5859      0.00000
    446       8.5988      0.00000
    447       8.6351      0.00000
    448       8.6472      0.00000
    449       8.6721      0.00000
    450       8.6959      0.00000
    451       8.7214      0.00000
    452       8.7269      0.00000
    453       8.7344      0.00000
    454       8.7413      0.00000
    455       8.7836      0.00000
    456       8.8045      0.00000
    457       8.8888      0.00000
    458       8.9246      0.00000
    459       8.9338      0.00000
    460       8.9824      0.00000
    461       9.0188      0.00000
    462       9.0320      0.00000
    463       9.0355      0.00000
    464       9.0504      0.00000
    465       9.0547      0.00000
    466       9.0637      0.00000
    467       9.0752      0.00000
    468       9.0825      0.00000
    469       9.0905      0.00000
    470       9.1276      0.00000
    471       9.1387      0.00000
    472       9.1598      0.00000
    473       9.1913      0.00000
    474       9.2016      0.00000
    475       9.2191      0.00000
    476       9.2356      0.00000
    477       9.2427      0.00000
    478       9.2447      0.00000
    479       9.2586      0.00000
    480       9.2602      0.00000
    481       9.2648      0.00000
    482       9.2796      0.00000
    483       9.2856      0.00000
    484       9.2963      0.00000
    485       9.3262      0.00000
    486       9.3381      0.00000
    487       9.3574      0.00000
    488       9.3719      0.00000
    489       9.3813      0.00000
    490       9.4684      0.00000
    491       9.4931      0.00000
    492       9.5003      0.00000
    493       9.5078      0.00000
    494       9.5220      0.00000
    495       9.5256      0.00000
    496       9.5358      0.00000
    497       9.5398      0.00000
    498       9.5495      0.00000
    499       9.5554      0.00000
    500       9.5665      0.00000
    501       9.5715      0.00000
    502       9.5784      0.00000
    503       9.5894      0.00000
    504       9.5952      0.00000
    505       9.6094      0.00000
    506       9.6152      0.00000
    507       9.6335      0.00000
    508       9.6467      0.00000
    509       9.6624      0.00000
    510       9.6672      0.00000
    511       9.6750      0.00000
    512       9.6776      0.00000
    513       9.6963      0.00000
    514       9.6983      0.00000
    515       9.7063      0.00000
    516       9.7258      0.00000
    517       9.7374      0.00000
    518       9.7458      0.00000
    519       9.7857      0.00000
    520       9.7999      0.00000
    521       9.8019      0.00000
    522       9.8218      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0870      2.00000
      2     -36.0648      2.00000
      3     -36.0286      2.00000
      4     -35.9912      2.00000
      5     -35.9886      2.00000
      6     -35.9787      2.00000
      7     -35.9711      2.00000
      8     -35.9691      2.00000
      9     -35.9648      2.00000
     10     -35.9557      2.00000
     11     -35.9431      2.00000
     12     -35.8978      2.00000
     13     -35.8655      2.00000
     14     -35.8240      2.00000
     15     -35.7990      2.00000
     16     -35.7695      2.00000
     17     -35.7627      2.00000
     18     -35.7503      2.00000
     19     -35.7391      2.00000
     20     -35.7386      2.00000
     21     -35.7369      2.00000
     22     -35.7351      2.00000
     23     -35.7346      2.00000
     24     -35.7311      2.00000
     25     -35.7277      2.00000
     26     -35.7261      2.00000
     27     -35.7261      2.00000
     28     -35.7234      2.00000
     29     -35.7184      2.00000
     30     -35.7164      2.00000
     31     -18.3193      2.00000
     32     -18.3035      2.00000
     33     -18.2922      2.00000
     34     -18.2892      2.00000
     35     -18.2813      2.00000
     36     -18.2778      2.00000
     37     -18.2583      2.00000
     38     -18.2482      2.00000
     39     -18.2338      2.00000
     40     -18.2264      2.00000
     41     -18.2176      2.00000
     42     -18.2059      2.00000
     43     -18.1640      2.00000
     44     -18.1621      2.00000
     45     -18.1273      2.00000
     46     -18.1224      2.00000
     47     -18.1159      2.00000
     48     -18.0241      2.00000
     49     -17.4194      2.00000
     50     -17.3958      2.00000
     51     -17.3687      2.00000
     52     -17.3657      2.00000
     53     -17.3489      2.00000
     54     -17.3428      2.00000
     55     -17.2813      2.00000
     56     -17.2531      2.00000
     57     -17.2429      2.00000
     58     -17.2272      2.00000
     59     -17.2240      2.00000
     60     -17.2224      2.00000
     61     -17.2101      2.00000
     62     -17.2025      2.00000
     63     -17.1938      2.00000
     64     -17.1806      2.00000
     65     -17.1722      2.00000
     66     -17.1620      2.00000
     67     -17.1554      2.00000
     68     -17.1490      2.00000
     69     -17.1407      2.00000
     70     -17.1312      2.00000
     71     -17.1232      2.00000
     72     -17.1204      2.00000
     73     -17.1113      2.00000
     74     -17.1078      2.00000
     75     -17.1014      2.00000
     76     -17.0896      2.00000
     77     -17.0776      2.00000
     78     -17.0580      2.00000
     79     -17.0564      2.00000
     80     -17.0527      2.00000
     81     -17.0455      2.00000
     82     -17.0426      2.00000
     83     -17.0376      2.00000
     84     -17.0351      2.00000
     85     -17.0183      2.00000
     86     -17.0161      2.00000
     87     -17.0031      2.00000
     88     -16.9942      2.00000
     89     -16.9891      2.00000
     90     -16.9750      2.00000
     91     -16.9639      2.00000
     92     -16.9510      2.00000
     93     -16.9393      2.00000
     94     -16.9362      2.00000
     95     -16.9231      2.00000
     96     -16.9208      2.00000
     97     -16.9146      2.00000
     98     -16.9094      2.00000
     99     -16.9011      2.00000
    100     -16.8967      2.00000
    101     -16.8894      2.00000
    102     -16.8865      2.00000
    103     -16.8858      2.00000
    104     -16.8854      2.00000
    105     -16.8698      2.00000
    106     -16.8668      2.00000
    107     -16.8625      2.00000
    108     -16.8602      2.00000
    109     -16.8582      2.00000
    110     -16.8509      2.00000
    111     -16.8448      2.00000
    112     -16.8416      2.00000
    113     -16.8346      2.00000
    114     -16.8276      2.00000
    115     -16.8246      2.00000
    116     -16.8051      2.00000
    117     -16.7970      2.00000
    118     -16.7945      2.00000
    119     -16.7888      2.00000
    120     -16.7838      2.00000
    121     -16.7820      2.00000
    122     -16.7634      2.00000
    123     -16.7396      2.00000
    124     -16.7307      2.00000
    125     -16.7161      2.00000
    126     -16.7105      2.00000
    127     -16.6884      2.00000
    128     -16.6779      2.00000
    129     -16.6609      2.00000
    130     -16.6583      2.00000
    131     -16.6442      2.00000
    132     -16.6359      2.00000
    133     -16.6262      2.00000
    134     -16.6244      2.00000
    135     -16.6203      2.00000
    136     -16.6186      2.00000
    137     -16.6019      2.00000
    138     -16.6001      2.00000
    139     -15.5171      2.00000
    140     -15.4817      2.00000
    141     -15.4311      2.00000
    142     -15.4253      2.00000
    143     -15.4202      2.00000
    144     -15.4173      2.00000
    145     -15.3852      2.00000
    146     -15.3828      2.00000
    147     -15.3721      2.00000
    148     -15.3535      2.00000
    149     -15.3499      2.00000
    150     -15.3443      2.00000
    151     -15.3419      2.00000
    152     -15.3256      2.00000
    153     -15.3157      2.00000
    154     -15.3104      2.00000
    155     -15.3059      2.00000
    156     -15.3021      2.00000
    157     -15.2615      2.00000
    158     -15.2574      2.00000
    159     -15.2526      2.00000
    160     -15.2511      2.00000
    161     -15.2184      2.00000
    162     -15.2164      2.00000
    163     -15.2089      2.00000
    164     -15.2060      2.00000
    165     -15.2004      2.00000
    166     -15.1946      2.00000
    167     -15.1800      2.00000
    168     -15.1762      2.00000
    169     -15.1664      2.00000
    170     -15.1621      2.00000
    171     -15.1335      2.00000
    172     -15.1246      2.00000
    173     -15.1154      2.00000
    174     -15.1103      2.00000
    175     -15.1049      2.00000
    176     -15.0902      2.00000
    177     -15.0835      2.00000
    178     -15.0786      2.00000
    179     -15.0739      2.00000
    180     -15.0676      2.00000
    181     -15.0654      2.00000
    182     -15.0626      2.00000
    183     -15.0578      2.00000
    184     -15.0490      2.00000
    185     -15.0457      2.00000
    186     -15.0398      2.00000
    187     -15.0366      2.00000
    188     -15.0020      2.00000
    189     -14.9969      2.00000
    190     -14.9726      2.00000
    191     -14.9530      2.00000
    192     -14.9484      2.00000
    193     -14.9040      2.00000
    194     -14.7878      2.00000
    195     -14.7767      2.00000
    196     -14.6667      2.00000
    197     -14.6356      2.00000
    198     -14.5912      2.00000
    199      -5.1921      2.00000
    200      -5.1261      2.00000
    201      -5.0831      2.00000
    202      -5.0759      2.00000
    203      -5.0091      2.00000
    204      -5.0046      2.00000
    205      -4.9960      2.00000
    206      -4.9342      2.00000
    207      -4.9277      2.00000
    208      -4.9227      2.00000
    209      -4.9184      2.00000
    210      -4.9027      2.00000
    211      -4.8449      2.00000
    212      -4.8444      2.00000
    213      -4.8228      2.00000
    214      -4.7905      2.00000
    215      -4.7871      2.00000
    216      -4.7381      2.00000
    217      -3.3130      2.00000
    218      -3.2686      2.00000
    219      -3.2516      2.00000
    220      -3.2213      2.00000
    221      -3.2102      2.00000
    222      -3.1926      2.00000
    223      -3.1891      2.00000
    224      -3.0137      2.00000
    225      -2.9974      2.00000
    226      -2.9813      2.00000
    227      -2.9699      2.00000
    228      -2.9616      2.00000
    229      -2.9521      2.00000
    230      -2.9353      2.00000
    231      -2.8929      2.00000
    232      -2.8851      2.00000
    233      -2.8752      2.00000
    234      -2.8652      2.00000
    235      -2.8626      2.00000
    236      -2.8505      2.00000
    237      -2.8438      2.00000
    238      -2.8212      2.00000
    239      -2.8108      2.00000
    240      -2.8003      2.00000
    241      -2.7910      2.00000
    242      -2.7877      2.00000
    243      -2.7380      2.00000
    244      -2.7204      2.00000
    245      -2.6669      2.00000
    246      -2.6480      2.00000
    247      -2.6409      2.00000
    248      -2.6184      2.00000
    249      -2.6144      2.00000
    250      -2.6126      2.00000
    251      -2.5887      2.00000
    252      -2.5776      2.00000
    253      -2.5596      2.00000
    254      -2.5363      2.00000
    255      -2.4876      2.00000
    256      -2.4707      2.00000
    257      -2.4557      2.00000
    258      -2.4495      2.00000
    259      -2.4440      2.00000
    260      -2.4335      2.00000
    261      -2.4284      2.00000
    262      -2.4172      2.00000
    263      -2.4153      2.00000
    264      -2.3794      2.00000
    265      -2.3707      2.00000
    266      -2.3530      2.00000
    267      -2.3392      2.00000
    268      -2.3350      2.00000
    269      -2.3285      2.00000
    270      -2.3200      2.00000
    271      -2.2825      2.00000
    272      -2.2584      2.00000
    273      -2.2180      2.00000
    274      -2.0405      2.00000
    275      -1.8981      2.00000
    276      -1.7189      2.00000
    277      -1.0569      2.00000
    278      -0.9890      2.00000
    279      -0.9830      2.00000
    280      -0.9823      2.00000
    281      -0.9772      2.00000
    282      -0.9674      2.00000
    283      -0.9484      2.00000
    284      -0.8413      2.00000
    285      -0.8401      2.00000
    286      -0.8251      2.00000
    287      -0.8001      2.00000
    288      -0.7952      2.00000
    289      -0.7888      2.00000
    290      -0.7760      2.00000
    291      -0.7544      2.00000
    292      -0.6705      2.00000
    293      -0.6673      2.00000
    294      -0.6179      2.00000
    295      -0.6132      2.00000
    296      -0.5864      2.00000
    297      -0.5742      2.00000
    298      -0.5716      2.00000
    299      -0.5555      2.00000
    300      -0.5526      2.00000
    301      -0.5523      2.00000
    302      -0.5494      2.00000
    303      -0.5332      2.00000
    304      -0.4941      2.00000
    305      -0.4903      2.00000
    306      -0.4815      2.00000
    307      -0.4741      2.00000
    308      -0.4701      2.00000
    309      -0.4574      2.00000
    310      -0.4503      2.00000
    311      -0.4449      2.00000
    312      -0.4387      2.00000
    313      -0.4056      2.00000
    314      -0.3941      2.00000
    315      -0.3912      2.00000
    316      -0.3543      2.00000
    317      -0.3474      2.00000
    318      -0.3274      2.00000
    319      -0.3236      2.00000
    320      -0.3146      2.00000
    321      -0.3078      2.00000
    322      -0.2968      2.00000
    323      -0.2755      2.00000
    324      -0.2538      2.00000
    325      -0.2483      2.00000
    326      -0.2459      2.00000
    327      -0.2156      2.00000
    328      -0.1949      2.00000
    329      -0.1908      2.00000
    330      -0.1482      2.00000
    331      -0.1061      2.00000
    332      -0.0897      2.00000
    333      -0.0535      2.00000
    334      -0.0513      2.00000
    335      -0.0395      2.00000
    336      -0.0341      2.00000
    337       0.0329      2.00000
    338       0.0487      2.00000
    339       0.0682      2.00000
    340       0.0936      2.00000
    341       0.1042      2.00000
    342       0.1072      2.00000
    343       0.1414      2.00000
    344       0.1451      2.00000
    345       0.1597      2.00000
    346       0.1722      2.00000
    347       0.1744      2.00000
    348       0.1873      2.00000
    349       0.2129      2.00000
    350       0.2172      2.00000
    351       0.2295      2.00000
    352       0.2343      2.00000
    353       0.2789      2.00000
    354       0.3065      2.00000
    355       0.3220      2.00000
    356       0.3302      2.00000
    357       0.3343      2.00000
    358       0.4246      2.00000
    359       0.4322      2.00000
    360       0.4466      2.00000
    361       0.4812      2.00000
    362       0.4873      2.00000
    363       0.5009      2.00000
    364       0.5087      2.00000
    365       0.5194      2.00000
    366       0.5704      2.00000
    367       0.8387      2.00000
    368       0.8854      2.00000
    369       0.9096      2.00000
    370       0.9295      2.00000
    371       0.9449      2.00000
    372       0.9689      2.00000
    373       1.0050      2.00000
    374       1.0339      2.00000
    375       1.0514      2.00000
    376       1.0864      2.00000
    377       1.0963      2.00000
    378       1.0969      2.00000
    379       1.1230      2.00000
    380       1.1404      2.00000
    381       1.1596      2.00000
    382       1.1709      2.00000
    383       1.1831      2.00000
    384       1.1997      2.00000
    385       1.2076      2.00000
    386       1.2116      2.00000
    387       1.2253      2.00000
    388       1.2327      2.00000
    389       1.2459      2.00000
    390       1.2613      2.00000
    391       1.2663      2.00000
    392       1.2772      2.00000
    393       1.2917      2.00000
    394       1.3065      2.00000
    395       1.3144      2.00000
    396       1.3207      2.00000
    397       1.3437      2.00000
    398       1.3472      2.00000
    399       1.3550      2.00000
    400       1.3690      2.00000
    401       1.3780      2.00000
    402       1.3840      2.00000
    403       1.4075      2.00000
    404       1.4163      2.00000
    405       1.4355      2.00000
    406       1.4427      2.00000
    407       1.4681      2.00000
    408       1.4750      2.00000
    409       1.4831      2.00000
    410       1.4922      2.00000
    411       1.5041      2.00000
    412       1.5190      2.00000
    413       1.5396      2.00000
    414       1.5455      2.00000
    415       1.5550      2.00000
    416       1.5638      2.00000
    417       1.5771      2.00000
    418       1.5810      2.00000
    419       1.5870      2.00000
    420       1.6003      2.00000
    421       1.6141      2.00000
    422       1.6334      2.00000
    423       1.6358      2.00000
    424       1.6721      2.00000
    425       1.6739      2.00000
    426       1.7349      2.00000
    427       1.7658      2.00000
    428       1.7757      2.00000
    429       1.7913      2.00000
    430       1.7966      2.00000
    431       1.8057      2.00000
    432       1.8216      2.00000
    433       7.6682      0.00000
    434       8.0946      0.00000
    435       8.1079      0.00000
    436       8.1517      0.00000
    437       8.2607      0.00000
    438       8.4186      0.00000
    439       8.4347      0.00000
    440       8.4516      0.00000
    441       8.4661      0.00000
    442       8.4903      0.00000
    443       8.5134      0.00000
    444       8.5601      0.00000
    445       8.5680      0.00000
    446       8.6114      0.00000
    447       8.6300      0.00000
    448       8.6551      0.00000
    449       8.6990      0.00000
    450       8.7496      0.00000
    451       8.7743      0.00000
    452       8.7854      0.00000
    453       8.8135      0.00000
    454       8.8464      0.00000
    455       8.8686      0.00000
    456       8.8723      0.00000
    457       8.8804      0.00000
    458       8.9007      0.00000
    459       8.9142      0.00000
    460       8.9435      0.00000
    461       8.9491      0.00000
    462       8.9808      0.00000
    463       8.9896      0.00000
    464       8.9934      0.00000
    465       9.0082      0.00000
    466       9.0538      0.00000
    467       9.0752      0.00000
    468       9.0921      0.00000
    469       9.1272      0.00000
    470       9.1363      0.00000
    471       9.1413      0.00000
    472       9.1556      0.00000
    473       9.1677      0.00000
    474       9.1972      0.00000
    475       9.2191      0.00000
    476       9.2261      0.00000
    477       9.2420      0.00000
    478       9.2545      0.00000
    479       9.2678      0.00000
    480       9.2764      0.00000
    481       9.3103      0.00000
    482       9.3184      0.00000
    483       9.3309      0.00000
    484       9.3454      0.00000
    485       9.3482      0.00000
    486       9.3571      0.00000
    487       9.3686      0.00000
    488       9.3770      0.00000
    489       9.3840      0.00000
    490       9.3946      0.00000
    491       9.4078      0.00000
    492       9.4150      0.00000
    493       9.4155      0.00000
    494       9.4316      0.00000
    495       9.4423      0.00000
    496       9.4466      0.00000
    497       9.4606      0.00000
    498       9.4668      0.00000
    499       9.4749      0.00000
    500       9.4833      0.00000
    501       9.4954      0.00000
    502       9.5144      0.00000
    503       9.5214      0.00000
    504       9.5349      0.00000
    505       9.5599      0.00000
    506       9.5895      0.00000
    507       9.5938      0.00000
    508       9.5986      0.00000
    509       9.6445      0.00000
    510       9.6464      0.00000
    511       9.6686      0.00000
    512       9.6802      0.00000
    513       9.7041      0.00000
    514       9.7216      0.00000
    515       9.7357      0.00000
    516       9.7492      0.00000
    517       9.7558      0.00000
    518       9.7989      0.00000
    519       9.8078      0.00000
    520       9.8308      0.00000
    521       9.8357      0.00000
    522       9.8674      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0870      2.00000
      2     -36.0648      2.00000
      3     -36.0286      2.00000
      4     -35.9912      2.00000
      5     -35.9886      2.00000
      6     -35.9787      2.00000
      7     -35.9711      2.00000
      8     -35.9691      2.00000
      9     -35.9648      2.00000
     10     -35.9557      2.00000
     11     -35.9431      2.00000
     12     -35.8978      2.00000
     13     -35.8655      2.00000
     14     -35.8240      2.00000
     15     -35.7990      2.00000
     16     -35.7695      2.00000
     17     -35.7627      2.00000
     18     -35.7503      2.00000
     19     -35.7391      2.00000
     20     -35.7386      2.00000
     21     -35.7369      2.00000
     22     -35.7351      2.00000
     23     -35.7346      2.00000
     24     -35.7311      2.00000
     25     -35.7277      2.00000
     26     -35.7261      2.00000
     27     -35.7261      2.00000
     28     -35.7234      2.00000
     29     -35.7184      2.00000
     30     -35.7164      2.00000
     31     -18.3230      2.00000
     32     -18.3081      2.00000
     33     -18.2984      2.00000
     34     -18.2915      2.00000
     35     -18.2828      2.00000
     36     -18.2764      2.00000
     37     -18.2604      2.00000
     38     -18.2454      2.00000
     39     -18.2272      2.00000
     40     -18.2165      2.00000
     41     -18.2047      2.00000
     42     -18.2037      2.00000
     43     -18.1639      2.00000
     44     -18.1542      2.00000
     45     -18.1341      2.00000
     46     -18.1309      2.00000
     47     -18.1151      2.00000
     48     -18.0333      2.00000
     49     -17.4149      2.00000
     50     -17.4011      2.00000
     51     -17.3703      2.00000
     52     -17.3650      2.00000
     53     -17.3498      2.00000
     54     -17.3468      2.00000
     55     -17.2770      2.00000
     56     -17.2522      2.00000
     57     -17.2449      2.00000
     58     -17.2285      2.00000
     59     -17.2244      2.00000
     60     -17.2178      2.00000
     61     -17.2116      2.00000
     62     -17.2004      2.00000
     63     -17.1946      2.00000
     64     -17.1801      2.00000
     65     -17.1745      2.00000
     66     -17.1632      2.00000
     67     -17.1535      2.00000
     68     -17.1469      2.00000
     69     -17.1391      2.00000
     70     -17.1313      2.00000
     71     -17.1252      2.00000
     72     -17.1194      2.00000
     73     -17.1140      2.00000
     74     -17.1122      2.00000
     75     -17.1045      2.00000
     76     -17.0816      2.00000
     77     -17.0766      2.00000
     78     -17.0607      2.00000
     79     -17.0573      2.00000
     80     -17.0502      2.00000
     81     -17.0451      2.00000
     82     -17.0419      2.00000
     83     -17.0405      2.00000
     84     -17.0360      2.00000
     85     -17.0158      2.00000
     86     -17.0097      2.00000
     87     -17.0040      2.00000
     88     -16.9947      2.00000
     89     -16.9877      2.00000
     90     -16.9759      2.00000
     91     -16.9626      2.00000
     92     -16.9558      2.00000
     93     -16.9479      2.00000
     94     -16.9352      2.00000
     95     -16.9238      2.00000
     96     -16.9195      2.00000
     97     -16.9185      2.00000
     98     -16.9040      2.00000
     99     -16.8993      2.00000
    100     -16.8968      2.00000
    101     -16.8918      2.00000
    102     -16.8876      2.00000
    103     -16.8861      2.00000
    104     -16.8770      2.00000
    105     -16.8702      2.00000
    106     -16.8675      2.00000
    107     -16.8617      2.00000
    108     -16.8585      2.00000
    109     -16.8550      2.00000
    110     -16.8526      2.00000
    111     -16.8482      2.00000
    112     -16.8404      2.00000
    113     -16.8368      2.00000
    114     -16.8308      2.00000
    115     -16.8176      2.00000
    116     -16.8050      2.00000
    117     -16.8014      2.00000
    118     -16.7985      2.00000
    119     -16.7930      2.00000
    120     -16.7865      2.00000
    121     -16.7805      2.00000
    122     -16.7640      2.00000
    123     -16.7309      2.00000
    124     -16.7244      2.00000
    125     -16.7178      2.00000
    126     -16.7118      2.00000
    127     -16.6881      2.00000
    128     -16.6782      2.00000
    129     -16.6631      2.00000
    130     -16.6567      2.00000
    131     -16.6435      2.00000
    132     -16.6367      2.00000
    133     -16.6254      2.00000
    134     -16.6252      2.00000
    135     -16.6215      2.00000
    136     -16.6177      2.00000
    137     -16.6030      2.00000
    138     -16.5989      2.00000
    139     -15.5219      2.00000
    140     -15.4878      2.00000
    141     -15.4304      2.00000
    142     -15.4265      2.00000
    143     -15.4221      2.00000
    144     -15.4192      2.00000
    145     -15.3909      2.00000
    146     -15.3818      2.00000
    147     -15.3649      2.00000
    148     -15.3493      2.00000
    149     -15.3458      2.00000
    150     -15.3361      2.00000
    151     -15.3341      2.00000
    152     -15.3289      2.00000
    153     -15.3179      2.00000
    154     -15.3104      2.00000
    155     -15.3065      2.00000
    156     -15.2977      2.00000
    157     -15.2701      2.00000
    158     -15.2607      2.00000
    159     -15.2504      2.00000
    160     -15.2423      2.00000
    161     -15.2214      2.00000
    162     -15.2143      2.00000
    163     -15.2096      2.00000
    164     -15.2072      2.00000
    165     -15.2013      2.00000
    166     -15.1952      2.00000
    167     -15.1707      2.00000
    168     -15.1673      2.00000
    169     -15.1647      2.00000
    170     -15.1560      2.00000
    171     -15.1387      2.00000
    172     -15.1320      2.00000
    173     -15.1180      2.00000
    174     -15.1111      2.00000
    175     -15.1043      2.00000
    176     -15.0918      2.00000
    177     -15.0818      2.00000
    178     -15.0797      2.00000
    179     -15.0768      2.00000
    180     -15.0674      2.00000
    181     -15.0665      2.00000
    182     -15.0599      2.00000
    183     -15.0535      2.00000
    184     -15.0505      2.00000
    185     -15.0484      2.00000
    186     -15.0419      2.00000
    187     -15.0322      2.00000
    188     -15.0016      2.00000
    189     -14.9968      2.00000
    190     -14.9732      2.00000
    191     -14.9609      2.00000
    192     -14.9511      2.00000
    193     -14.9049      2.00000
    194     -14.7884      2.00000
    195     -14.7796      2.00000
    196     -14.6669      2.00000
    197     -14.6355      2.00000
    198     -14.5915      2.00000
    199      -5.1992      2.00000
    200      -5.1219      2.00000
    201      -5.0860      2.00000
    202      -5.0812      2.00000
    203      -5.0028      2.00000
    204      -4.9976      2.00000
    205      -4.9939      2.00000
    206      -4.9375      2.00000
    207      -4.9243      2.00000
    208      -4.9224      2.00000
    209      -4.9154      2.00000
    210      -4.9041      2.00000
    211      -4.8511      2.00000
    212      -4.8443      2.00000
    213      -4.8232      2.00000
    214      -4.7887      2.00000
    215      -4.7871      2.00000
    216      -4.7375      2.00000
    217      -3.3015      2.00000
    218      -3.2750      2.00000
    219      -3.2438      2.00000
    220      -3.2114      2.00000
    221      -3.2096      2.00000
    222      -3.1928      2.00000
    223      -3.1870      2.00000
    224      -3.0229      2.00000
    225      -3.0043      2.00000
    226      -2.9865      2.00000
    227      -2.9702      2.00000
    228      -2.9656      2.00000
    229      -2.9517      2.00000
    230      -2.9389      2.00000
    231      -2.8884      2.00000
    232      -2.8798      2.00000
    233      -2.8749      2.00000
    234      -2.8659      2.00000
    235      -2.8619      2.00000
    236      -2.8548      2.00000
    237      -2.8405      2.00000
    238      -2.8260      2.00000
    239      -2.8067      2.00000
    240      -2.8038      2.00000
    241      -2.7971      2.00000
    242      -2.7878      2.00000
    243      -2.7255      2.00000
    244      -2.6901      2.00000
    245      -2.6621      2.00000
    246      -2.6414      2.00000
    247      -2.6346      2.00000
    248      -2.6233      2.00000
    249      -2.6144      2.00000
    250      -2.6097      2.00000
    251      -2.5915      2.00000
    252      -2.5856      2.00000
    253      -2.5466      2.00000
    254      -2.5334      2.00000
    255      -2.4941      2.00000
    256      -2.4826      2.00000
    257      -2.4611      2.00000
    258      -2.4541      2.00000
    259      -2.4439      2.00000
    260      -2.4350      2.00000
    261      -2.4299      2.00000
    262      -2.4235      2.00000
    263      -2.4059      2.00000
    264      -2.3794      2.00000
    265      -2.3695      2.00000
    266      -2.3500      2.00000
    267      -2.3444      2.00000
    268      -2.3429      2.00000
    269      -2.3248      2.00000
    270      -2.3231      2.00000
    271      -2.2898      2.00000
    272      -2.2812      2.00000
    273      -2.2200      2.00000
    274      -2.0351      2.00000
    275      -1.8967      2.00000
    276      -1.7279      2.00000
    277      -1.0628      2.00000
    278      -1.0041      2.00000
    279      -0.9949      2.00000
    280      -0.9881      2.00000
    281      -0.9731      2.00000
    282      -0.9725      2.00000
    283      -0.9523      2.00000
    284      -0.8489      2.00000
    285      -0.8354      2.00000
    286      -0.8132      2.00000
    287      -0.7992      2.00000
    288      -0.7915      2.00000
    289      -0.7826      2.00000
    290      -0.7779      2.00000
    291      -0.7592      2.00000
    292      -0.6786      2.00000
    293      -0.6714      2.00000
    294      -0.6180      2.00000
    295      -0.6121      2.00000
    296      -0.5978      2.00000
    297      -0.5802      2.00000
    298      -0.5671      2.00000
    299      -0.5634      2.00000
    300      -0.5564      2.00000
    301      -0.5480      2.00000
    302      -0.5405      2.00000
    303      -0.5307      2.00000
    304      -0.4938      2.00000
    305      -0.4921      2.00000
    306      -0.4788      2.00000
    307      -0.4712      2.00000
    308      -0.4650      2.00000
    309      -0.4560      2.00000
    310      -0.4508      2.00000
    311      -0.4358      2.00000
    312      -0.4234      2.00000
    313      -0.4089      2.00000
    314      -0.3982      2.00000
    315      -0.3924      2.00000
    316      -0.3516      2.00000
    317      -0.3462      2.00000
    318      -0.3314      2.00000
    319      -0.3212      2.00000
    320      -0.3130      2.00000
    321      -0.3094      2.00000
    322      -0.2937      2.00000
    323      -0.2723      2.00000
    324      -0.2517      2.00000
    325      -0.2502      2.00000
    326      -0.2450      2.00000
    327      -0.2164      2.00000
    328      -0.1914      2.00000
    329      -0.1898      2.00000
    330      -0.1511      2.00000
    331      -0.1037      2.00000
    332      -0.0889      2.00000
    333      -0.0498      2.00000
    334      -0.0482      2.00000
    335      -0.0422      2.00000
    336      -0.0301      2.00000
    337       0.0367      2.00000
    338       0.0415      2.00000
    339       0.0749      2.00000
    340       0.0909      2.00000
    341       0.1015      2.00000
    342       0.1124      2.00000
    343       0.1475      2.00000
    344       0.1547      2.00000
    345       0.1651      2.00000
    346       0.1728      2.00000
    347       0.1777      2.00000
    348       0.1838      2.00000
    349       0.2125      2.00000
    350       0.2166      2.00000
    351       0.2264      2.00000
    352       0.2350      2.00000
    353       0.2739      2.00000
    354       0.3119      2.00000
    355       0.3157      2.00000
    356       0.3354      2.00000
    357       0.3402      2.00000
    358       0.4192      2.00000
    359       0.4305      2.00000
    360       0.4636      2.00000
    361       0.4836      2.00000
    362       0.4949      2.00000
    363       0.5009      2.00000
    364       0.5096      2.00000
    365       0.5180      2.00000
    366       0.5638      2.00000
    367       0.8733      2.00000
    368       0.9036      2.00000
    369       0.9115      2.00000
    370       0.9203      2.00000
    371       0.9257      2.00000
    372       0.9578      2.00000
    373       0.9970      2.00000
    374       1.0352      2.00000
    375       1.0520      2.00000
    376       1.0882      2.00000
    377       1.1004      2.00000
    378       1.1087      2.00000
    379       1.1243      2.00000
    380       1.1412      2.00000
    381       1.1460      2.00000
    382       1.1637      2.00000
    383       1.1822      2.00000
    384       1.1955      2.00000
    385       1.2007      2.00000
    386       1.2131      2.00000
    387       1.2227      2.00000
    388       1.2324      2.00000
    389       1.2513      2.00000
    390       1.2556      2.00000
    391       1.2633      2.00000
    392       1.2734      2.00000
    393       1.2895      2.00000
    394       1.2923      2.00000
    395       1.3056      2.00000
    396       1.3195      2.00000
    397       1.3360      2.00000
    398       1.3414      2.00000
    399       1.3559      2.00000
    400       1.3621      2.00000
    401       1.3731      2.00000
    402       1.3876      2.00000
    403       1.4062      2.00000
    404       1.4099      2.00000
    405       1.4393      2.00000
    406       1.4456      2.00000
    407       1.4612      2.00000
    408       1.4688      2.00000
    409       1.4823      2.00000
    410       1.4987      2.00000
    411       1.5063      2.00000
    412       1.5172      2.00000
    413       1.5449      2.00000
    414       1.5489      2.00000
    415       1.5621      2.00000
    416       1.5768      2.00000
    417       1.5804      2.00000
    418       1.5849      2.00000
    419       1.5926      2.00000
    420       1.6043      2.00000
    421       1.6110      2.00000
    422       1.6286      2.00000
    423       1.6382      2.00000
    424       1.6679      2.00000
    425       1.6736      2.00000
    426       1.7403      2.00000
    427       1.7688      2.00000
    428       1.7755      2.00000
    429       1.7889      2.00000
    430       1.7990      2.00000
    431       1.8068      2.00000
    432       1.8197      2.00000
    433       7.6581      0.00000
    434       8.0761      0.00000
    435       8.1048      0.00000
    436       8.1602      0.00000
    437       8.2645      0.00000
    438       8.4063      0.00000
    439       8.4345      0.00000
    440       8.4529      0.00000
    441       8.4654      0.00000
    442       8.4835      0.00000
    443       8.5147      0.00000
    444       8.5623      0.00000
    445       8.5678      0.00000
    446       8.6163      0.00000
    447       8.6372      0.00000
    448       8.6524      0.00000
    449       8.6990      0.00000
    450       8.7445      0.00000
    451       8.7771      0.00000
    452       8.7834      0.00000
    453       8.8126      0.00000
    454       8.8333      0.00000
    455       8.8598      0.00000
    456       8.8664      0.00000
    457       8.8832      0.00000
    458       8.9127      0.00000
    459       8.9299      0.00000
    460       8.9380      0.00000
    461       8.9720      0.00000
    462       8.9832      0.00000
    463       8.9878      0.00000
    464       9.0117      0.00000
    465       9.0229      0.00000
    466       9.0557      0.00000
    467       9.0822      0.00000
    468       9.0940      0.00000
    469       9.1242      0.00000
    470       9.1326      0.00000
    471       9.1427      0.00000
    472       9.1624      0.00000
    473       9.1716      0.00000
    474       9.1789      0.00000
    475       9.2072      0.00000
    476       9.2348      0.00000
    477       9.2391      0.00000
    478       9.2516      0.00000
    479       9.2620      0.00000
    480       9.2744      0.00000
    481       9.3006      0.00000
    482       9.3070      0.00000
    483       9.3186      0.00000
    484       9.3348      0.00000
    485       9.3419      0.00000
    486       9.3584      0.00000
    487       9.3593      0.00000
    488       9.3822      0.00000
    489       9.3882      0.00000
    490       9.3969      0.00000
    491       9.4037      0.00000
    492       9.4105      0.00000
    493       9.4278      0.00000
    494       9.4291      0.00000
    495       9.4417      0.00000
    496       9.4510      0.00000
    497       9.4565      0.00000
    498       9.4669      0.00000
    499       9.4824      0.00000
    500       9.4866      0.00000
    501       9.5014      0.00000
    502       9.5162      0.00000
    503       9.5302      0.00000
    504       9.5399      0.00000
    505       9.5566      0.00000
    506       9.5696      0.00000
    507       9.5973      0.00000
    508       9.6167      0.00000
    509       9.6396      0.00000
    510       9.6608      0.00000
    511       9.6757      0.00000
    512       9.6777      0.00000
    513       9.7088      0.00000
    514       9.7239      0.00000
    515       9.7443      0.00000
    516       9.7526      0.00000
    517       9.7661      0.00000
    518       9.7983      0.00000
    519       9.8067      0.00000
    520       9.8260      0.00000
    521       9.8308      0.00000
    522       9.8662      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0870      2.00000
      2     -36.0648      2.00000
      3     -36.0286      2.00000
      4     -35.9912      2.00000
      5     -35.9886      2.00000
      6     -35.9787      2.00000
      7     -35.9711      2.00000
      8     -35.9691      2.00000
      9     -35.9648      2.00000
     10     -35.9557      2.00000
     11     -35.9431      2.00000
     12     -35.8978      2.00000
     13     -35.8655      2.00000
     14     -35.8240      2.00000
     15     -35.7990      2.00000
     16     -35.7695      2.00000
     17     -35.7627      2.00000
     18     -35.7503      2.00000
     19     -35.7391      2.00000
     20     -35.7386      2.00000
     21     -35.7369      2.00000
     22     -35.7351      2.00000
     23     -35.7346      2.00000
     24     -35.7311      2.00000
     25     -35.7277      2.00000
     26     -35.7261      2.00000
     27     -35.7261      2.00000
     28     -35.7234      2.00000
     29     -35.7184      2.00000
     30     -35.7164      2.00000
     31     -18.3300      2.00000
     32     -18.3059      2.00000
     33     -18.3005      2.00000
     34     -18.2899      2.00000
     35     -18.2836      2.00000
     36     -18.2763      2.00000
     37     -18.2394      2.00000
     38     -18.2349      2.00000
     39     -18.2266      2.00000
     40     -18.2228      2.00000
     41     -18.2191      2.00000
     42     -18.2061      2.00000
     43     -18.1700      2.00000
     44     -18.1649      2.00000
     45     -18.1259      2.00000
     46     -18.1245      2.00000
     47     -18.1217      2.00000
     48     -18.0291      2.00000
     49     -17.4183      2.00000
     50     -17.4009      2.00000
     51     -17.3685      2.00000
     52     -17.3662      2.00000
     53     -17.3507      2.00000
     54     -17.3466      2.00000
     55     -17.2573      2.00000
     56     -17.2499      2.00000
     57     -17.2439      2.00000
     58     -17.2250      2.00000
     59     -17.2236      2.00000
     60     -17.2185      2.00000
     61     -17.2106      2.00000
     62     -17.1998      2.00000
     63     -17.1951      2.00000
     64     -17.1791      2.00000
     65     -17.1751      2.00000
     66     -17.1611      2.00000
     67     -17.1546      2.00000
     68     -17.1483      2.00000
     69     -17.1432      2.00000
     70     -17.1376      2.00000
     71     -17.1282      2.00000
     72     -17.1162      2.00000
     73     -17.1156      2.00000
     74     -17.1102      2.00000
     75     -17.1061      2.00000
     76     -17.0863      2.00000
     77     -17.0768      2.00000
     78     -17.0670      2.00000
     79     -17.0572      2.00000
     80     -17.0525      2.00000
     81     -17.0509      2.00000
     82     -17.0474      2.00000
     83     -17.0352      2.00000
     84     -17.0312      2.00000
     85     -17.0188      2.00000
     86     -17.0094      2.00000
     87     -17.0074      2.00000
     88     -16.9932      2.00000
     89     -16.9880      2.00000
     90     -16.9731      2.00000
     91     -16.9577      2.00000
     92     -16.9522      2.00000
     93     -16.9395      2.00000
     94     -16.9388      2.00000
     95     -16.9311      2.00000
     96     -16.9179      2.00000
     97     -16.9110      2.00000
     98     -16.9070      2.00000
     99     -16.9018      2.00000
    100     -16.8964      2.00000
    101     -16.8910      2.00000
    102     -16.8885      2.00000
    103     -16.8855      2.00000
    104     -16.8784      2.00000
    105     -16.8736      2.00000
    106     -16.8718      2.00000
    107     -16.8674      2.00000
    108     -16.8585      2.00000
    109     -16.8553      2.00000
    110     -16.8523      2.00000
    111     -16.8493      2.00000
    112     -16.8422      2.00000
    113     -16.8363      2.00000
    114     -16.8296      2.00000
    115     -16.8207      2.00000
    116     -16.8051      2.00000
    117     -16.8021      2.00000
    118     -16.7928      2.00000
    119     -16.7876      2.00000
    120     -16.7830      2.00000
    121     -16.7789      2.00000
    122     -16.7570      2.00000
    123     -16.7293      2.00000
    124     -16.7274      2.00000
    125     -16.7124      2.00000
    126     -16.7102      2.00000
    127     -16.6929      2.00000
    128     -16.6725      2.00000
    129     -16.6703      2.00000
    130     -16.6609      2.00000
    131     -16.6453      2.00000
    132     -16.6373      2.00000
    133     -16.6270      2.00000
    134     -16.6227      2.00000
    135     -16.6193      2.00000
    136     -16.6193      2.00000
    137     -16.6033      2.00000
    138     -16.5997      2.00000
    139     -15.5217      2.00000
    140     -15.4861      2.00000
    141     -15.4390      2.00000
    142     -15.4270      2.00000
    143     -15.4182      2.00000
    144     -15.4137      2.00000
    145     -15.3919      2.00000
    146     -15.3847      2.00000
    147     -15.3718      2.00000
    148     -15.3555      2.00000
    149     -15.3535      2.00000
    150     -15.3438      2.00000
    151     -15.3372      2.00000
    152     -15.3189      2.00000
    153     -15.3087      2.00000
    154     -15.3082      2.00000
    155     -15.3017      2.00000
    156     -15.2988      2.00000
    157     -15.2629      2.00000
    158     -15.2599      2.00000
    159     -15.2558      2.00000
    160     -15.2453      2.00000
    161     -15.2135      2.00000
    162     -15.2119      2.00000
    163     -15.2099      2.00000
    164     -15.2070      2.00000
    165     -15.2012      2.00000
    166     -15.1959      2.00000
    167     -15.1767      2.00000
    168     -15.1755      2.00000
    169     -15.1689      2.00000
    170     -15.1582      2.00000
    171     -15.1282      2.00000
    172     -15.1271      2.00000
    173     -15.1166      2.00000
    174     -15.1105      2.00000
    175     -15.1040      2.00000
    176     -15.0963      2.00000
    177     -15.0921      2.00000
    178     -15.0839      2.00000
    179     -15.0723      2.00000
    180     -15.0708      2.00000
    181     -15.0656      2.00000
    182     -15.0605      2.00000
    183     -15.0528      2.00000
    184     -15.0472      2.00000
    185     -15.0425      2.00000
    186     -15.0395      2.00000
    187     -15.0371      2.00000
    188     -15.0033      2.00000
    189     -14.9990      2.00000
    190     -14.9743      2.00000
    191     -14.9532      2.00000
    192     -14.9472      2.00000
    193     -14.9052      2.00000
    194     -14.7878      2.00000
    195     -14.7760      2.00000
    196     -14.6666      2.00000
    197     -14.6356      2.00000
    198     -14.5909      2.00000
    199      -5.1945      2.00000
    200      -5.1260      2.00000
    201      -5.0848      2.00000
    202      -5.0795      2.00000
    203      -5.0096      2.00000
    204      -5.0019      2.00000
    205      -4.9955      2.00000
    206      -4.9304      2.00000
    207      -4.9262      2.00000
    208      -4.9208      2.00000
    209      -4.9108      2.00000
    210      -4.9056      2.00000
    211      -4.8563      2.00000
    212      -4.8472      2.00000
    213      -4.8224      2.00000
    214      -4.7880      2.00000
    215      -4.7853      2.00000
    216      -4.7369      2.00000
    217      -3.3416      2.00000
    218      -3.2899      2.00000
    219      -3.2472      2.00000
    220      -3.2201      2.00000
    221      -3.1984      2.00000
    222      -3.1951      2.00000
    223      -3.1707      2.00000
    224      -3.0048      2.00000
    225      -2.9835      2.00000
    226      -2.9744      2.00000
    227      -2.9687      2.00000
    228      -2.9579      2.00000
    229      -2.9550      2.00000
    230      -2.9333      2.00000
    231      -2.8988      2.00000
    232      -2.8919      2.00000
    233      -2.8766      2.00000
    234      -2.8693      2.00000
    235      -2.8624      2.00000
    236      -2.8551      2.00000
    237      -2.8467      2.00000
    238      -2.8259      2.00000
    239      -2.8178      2.00000
    240      -2.8013      2.00000
    241      -2.7944      2.00000
    242      -2.7834      2.00000
    243      -2.7338      2.00000
    244      -2.6856      2.00000
    245      -2.6589      2.00000
    246      -2.6464      2.00000
    247      -2.6405      2.00000
    248      -2.6182      2.00000
    249      -2.6118      2.00000
    250      -2.6062      2.00000
    251      -2.5883      2.00000
    252      -2.5749      2.00000
    253      -2.5618      2.00000
    254      -2.5400      2.00000
    255      -2.4960      2.00000
    256      -2.4808      2.00000
    257      -2.4701      2.00000
    258      -2.4528      2.00000
    259      -2.4455      2.00000
    260      -2.4303      2.00000
    261      -2.4238      2.00000
    262      -2.4177      2.00000
    263      -2.3957      2.00000
    264      -2.3847      2.00000
    265      -2.3689      2.00000
    266      -2.3513      2.00000
    267      -2.3449      2.00000
    268      -2.3311      2.00000
    269      -2.3262      2.00000
    270      -2.3229      2.00000
    271      -2.2825      2.00000
    272      -2.2733      2.00000
    273      -2.2137      2.00000
    274      -2.0382      2.00000
    275      -1.8996      2.00000
    276      -1.7208      2.00000
    277      -1.0617      2.00000
    278      -1.0034      2.00000
    279      -0.9926      2.00000
    280      -0.9829      2.00000
    281      -0.9774      2.00000
    282      -0.9708      2.00000
    283      -0.9533      2.00000
    284      -0.8431      2.00000
    285      -0.8343      2.00000
    286      -0.8228      2.00000
    287      -0.7975      2.00000
    288      -0.7921      2.00000
    289      -0.7775      2.00000
    290      -0.7731      2.00000
    291      -0.7478      2.00000
    292      -0.6907      2.00000
    293      -0.6681      2.00000
    294      -0.6221      2.00000
    295      -0.6135      2.00000
    296      -0.5961      2.00000
    297      -0.5738      2.00000
    298      -0.5703      2.00000
    299      -0.5613      2.00000
    300      -0.5545      2.00000
    301      -0.5502      2.00000
    302      -0.5332      2.00000
    303      -0.5309      2.00000
    304      -0.4943      2.00000
    305      -0.4867      2.00000
    306      -0.4771      2.00000
    307      -0.4733      2.00000
    308      -0.4728      2.00000
    309      -0.4536      2.00000
    310      -0.4449      2.00000
    311      -0.4388      2.00000
    312      -0.4286      2.00000
    313      -0.4080      2.00000
    314      -0.4003      2.00000
    315      -0.3944      2.00000
    316      -0.3508      2.00000
    317      -0.3428      2.00000
    318      -0.3305      2.00000
    319      -0.3221      2.00000
    320      -0.3163      2.00000
    321      -0.3048      2.00000
    322      -0.2997      2.00000
    323      -0.2844      2.00000
    324      -0.2515      2.00000
    325      -0.2472      2.00000
    326      -0.2435      2.00000
    327      -0.2126      2.00000
    328      -0.1983      2.00000
    329      -0.1945      2.00000
    330      -0.1548      2.00000
    331      -0.1023      2.00000
    332      -0.0914      2.00000
    333      -0.0505      2.00000
    334      -0.0462      2.00000
    335      -0.0409      2.00000
    336      -0.0326      2.00000
    337       0.0259      2.00000
    338       0.0520      2.00000
    339       0.0600      2.00000
    340       0.0984      2.00000
    341       0.1101      2.00000
    342       0.1150      2.00000
    343       0.1485      2.00000
    344       0.1536      2.00000
    345       0.1639      2.00000
    346       0.1673      2.00000
    347       0.1756      2.00000
    348       0.1896      2.00000
    349       0.2111      2.00000
    350       0.2146      2.00000
    351       0.2215      2.00000
    352       0.2311      2.00000
    353       0.2694      2.00000
    354       0.3095      2.00000
    355       0.3189      2.00000
    356       0.3356      2.00000
    357       0.3374      2.00000
    358       0.4223      2.00000
    359       0.4298      2.00000
    360       0.4559      2.00000
    361       0.4856      2.00000
    362       0.4878      2.00000
    363       0.5041      2.00000
    364       0.5091      2.00000
    365       0.5193      2.00000
    366       0.5645      2.00000
    367       0.8345      2.00000
    368       0.8825      2.00000
    369       0.9138      2.00000
    370       0.9350      2.00000
    371       0.9438      2.00000
    372       0.9646      2.00000
    373       0.9995      2.00000
    374       1.0424      2.00000
    375       1.0512      2.00000
    376       1.0898      2.00000
    377       1.0938      2.00000
    378       1.1009      2.00000
    379       1.1355      2.00000
    380       1.1404      2.00000
    381       1.1592      2.00000
    382       1.1789      2.00000
    383       1.1827      2.00000
    384       1.1922      2.00000
    385       1.1949      2.00000
    386       1.2076      2.00000
    387       1.2221      2.00000
    388       1.2353      2.00000
    389       1.2433      2.00000
    390       1.2580      2.00000
    391       1.2623      2.00000
    392       1.2708      2.00000
    393       1.2861      2.00000
    394       1.2930      2.00000
    395       1.3013      2.00000
    396       1.3215      2.00000
    397       1.3421      2.00000
    398       1.3474      2.00000
    399       1.3519      2.00000
    400       1.3627      2.00000
    401       1.3803      2.00000
    402       1.3891      2.00000
    403       1.4102      2.00000
    404       1.4157      2.00000
    405       1.4393      2.00000
    406       1.4486      2.00000
    407       1.4676      2.00000
    408       1.4781      2.00000
    409       1.4856      2.00000
    410       1.4910      2.00000
    411       1.5062      2.00000
    412       1.5263      2.00000
    413       1.5385      2.00000
    414       1.5457      2.00000
    415       1.5523      2.00000
    416       1.5652      2.00000
    417       1.5775      2.00000
    418       1.5897      2.00000
    419       1.5929      2.00000
    420       1.6077      2.00000
    421       1.6124      2.00000
    422       1.6277      2.00000
    423       1.6347      2.00000
    424       1.6626      2.00000
    425       1.6715      2.00000
    426       1.7390      2.00000
    427       1.7683      2.00000
    428       1.7750      2.00000
    429       1.7922      2.00000
    430       1.7988      2.00000
    431       1.8016      2.00000
    432       1.8219      2.00000
    433       7.6667      0.00000
    434       8.0878      0.00000
    435       8.1176      0.00000
    436       8.1592      0.00000
    437       8.2609      0.00000
    438       8.4122      0.00000
    439       8.4365      0.00000
    440       8.4626      0.00000
    441       8.4716      0.00000
    442       8.4829      0.00000
    443       8.5064      0.00000
    444       8.5552      0.00000
    445       8.5628      0.00000
    446       8.6083      0.00000
    447       8.6270      0.00000
    448       8.6616      0.00000
    449       8.6700      0.00000
    450       8.7510      0.00000
    451       8.7660      0.00000
    452       8.7969      0.00000
    453       8.8315      0.00000
    454       8.8563      0.00000
    455       8.8710      0.00000
    456       8.8785      0.00000
    457       8.8875      0.00000
    458       8.8995      0.00000
    459       8.9191      0.00000
    460       8.9336      0.00000
    461       8.9483      0.00000
    462       8.9771      0.00000
    463       8.9906      0.00000
    464       8.9944      0.00000
    465       9.0170      0.00000
    466       9.0638      0.00000
    467       9.0761      0.00000
    468       9.0919      0.00000
    469       9.1250      0.00000
    470       9.1322      0.00000
    471       9.1420      0.00000
    472       9.1578      0.00000
    473       9.1740      0.00000
    474       9.1857      0.00000
    475       9.2057      0.00000
    476       9.2177      0.00000
    477       9.2403      0.00000
    478       9.2473      0.00000
    479       9.2677      0.00000
    480       9.2825      0.00000
    481       9.2904      0.00000
    482       9.3127      0.00000
    483       9.3290      0.00000
    484       9.3441      0.00000
    485       9.3543      0.00000
    486       9.3597      0.00000
    487       9.3635      0.00000
    488       9.3799      0.00000
    489       9.3827      0.00000
    490       9.3955      0.00000
    491       9.4106      0.00000
    492       9.4159      0.00000
    493       9.4258      0.00000
    494       9.4360      0.00000
    495       9.4455      0.00000
    496       9.4574      0.00000
    497       9.4610      0.00000
    498       9.4696      0.00000
    499       9.4718      0.00000
    500       9.4839      0.00000
    501       9.4982      0.00000
    502       9.5065      0.00000
    503       9.5112      0.00000
    504       9.5438      0.00000
    505       9.5662      0.00000
    506       9.5753      0.00000
    507       9.5886      0.00000
    508       9.6023      0.00000
    509       9.6408      0.00000
    510       9.6500      0.00000
    511       9.6671      0.00000
    512       9.6923      0.00000
    513       9.7155      0.00000
    514       9.7166      0.00000
    515       9.7416      0.00000
    516       9.7472      0.00000
    517       9.7598      0.00000
    518       9.7847      0.00000
    519       9.8178      0.00000
    520       9.8336      0.00000
    521       9.8390      0.00000
    522       9.8544      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.336
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.049  -0.062  -0.026   0.065  10.336   0.034  -0.087 -12.291
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.096   0.255   0.147  -0.042   0.112   0.065
  0.521   0.137  -0.091   0.239   0.137  -0.023   0.062   0.036
 -0.096  -0.091   2.214  -0.047  -0.038   0.267  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.147   0.137  -0.038   0.103   2.248  -0.028   0.073   0.294
 -0.042  -0.023   0.267  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.74402-16858.32992-15861.51361    21.38413   -30.25254    41.89845
  Hartree  5620.19222  5605.51852  6058.11680    10.74572   -18.22423     5.60047
  E(xc)   -4053.08189 -4053.23509 -4048.51713     0.06775    -0.02305     0.26924
  Local   -2051.18347 -2014.18541 -3380.92630   -31.12521    48.53139   -30.77667
  n-local -2179.97462 -2180.93136 -2195.73978    -0.13020    -0.28830    -0.71031
  augment  1163.81383  1164.40570  1164.29112    -0.00276     0.03155    -0.98795
  Kinetic 15122.81671 15133.75450 15059.40157    -0.39319     0.25485   -15.37325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.20012   -44.04193   -45.92621     0.54624     0.02965    -0.08001
  in kB     -46.15573   -43.06742   -44.91000     0.53416     0.02900    -0.07824
  external pressure =      -44.71 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
 -----------------------------------------------------------------------------------------------
   0.876E+02 0.386E+01 0.104E+03   -.103E+03 0.660E+01 -.132E+03   0.157E+02 -.105E+02 0.274E+02   -.299E-04 0.189E-03 0.545E-04
   0.810E+02 -.163E+01 0.949E+02   -.957E+02 0.128E+02 -.123E+03   0.147E+02 -.112E+02 0.281E+02   0.374E-03 0.823E-05 -.401E-03
   0.897E+02 0.490E+01 0.111E+03   -.106E+03 0.479E+01 -.139E+03   0.167E+02 -.970E+01 0.273E+02   0.115E-03 -.720E-04 -.984E-04
   -.861E+02 -.434E+01 -.113E+03   0.101E+03 -.633E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   0.319E-03 0.235E-03 -.132E-03
   -.822E+02 0.217E+01 -.941E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.116E-03 -.608E-04 -.218E-03
   -.839E+02 0.306E+00 -.994E+02   0.993E+02 -.112E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.240E-03 -.117E-03 -.182E-03
   -.467E+02 0.774E+02 0.106E+03   0.471E+02 -.974E+02 -.133E+03   -.447E+00 0.200E+02 0.270E+02   0.108E-02 -.355E-03 0.354E-03
   -.388E+02 0.740E+02 0.866E+02   0.364E+02 -.932E+02 -.114E+03   0.238E+01 0.192E+02 0.273E+02   -.412E-04 -.264E-03 -.627E-04
   -.488E+02 0.767E+02 0.111E+03   0.490E+02 -.963E+02 -.138E+03   -.186E+00 0.197E+02 0.271E+02   0.356E-03 -.247E-04 0.695E-04
   0.451E+02 -.784E+02 -.116E+03   -.462E+02 0.986E+02 0.143E+03   0.115E+01 -.202E+02 -.270E+02   0.107E-03 0.217E-03 -.639E-04
   0.391E+02 -.743E+02 -.935E+02   -.368E+02 0.932E+02 0.121E+03   -.222E+01 -.190E+02 -.277E+02   -.771E-04 0.287E-03 -.160E-03
   0.421E+02 -.755E+02 -.952E+02   -.405E+02 0.949E+02 0.122E+03   -.159E+01 -.195E+02 -.271E+02   -.362E-03 0.270E-03 -.339E-03
   -.398E+02 -.790E+02 0.106E+03   0.563E+02 0.891E+02 -.133E+03   -.165E+02 -.100E+02 0.272E+02   -.275E-03 0.113E-02 0.325E-03
   -.433E+02 -.691E+02 0.839E+02   0.608E+02 0.765E+02 -.111E+03   -.175E+02 -.734E+01 0.272E+02   -.779E-04 0.303E-03 0.709E-04
   -.406E+02 -.800E+02 0.111E+03   0.573E+02 0.899E+02 -.138E+03   -.167E+02 -.987E+01 0.272E+02   -.962E-04 0.306E-03 0.163E-03
   0.384E+02 0.796E+02 -.115E+03   -.547E+02 -.902E+02 0.143E+03   0.163E+02 0.106E+02 -.273E+02   0.428E-04 -.243E-03 -.111E-03
   0.429E+02 0.702E+02 -.940E+02   -.601E+02 -.776E+02 0.122E+03   0.173E+02 0.746E+01 -.278E+02   0.207E-03 -.381E-03 -.186E-03
   0.430E+02 0.732E+02 -.945E+02   -.603E+02 -.815E+02 0.122E+03   0.174E+02 0.825E+01 -.272E+02   0.549E-05 -.472E-03 -.406E-03
   -.852E+02 0.218E+01 0.950E+02   0.103E+03 -.118E+02 -.121E+03   -.181E+02 0.957E+01 0.261E+02   0.102E-03 0.287E-04 0.223E-03
   -.106E+03 -.780E+01 0.103E+03   0.125E+03 -.782E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.272E-03 0.145E-03 0.117E-03
   -.978E+02 -.548E+01 0.105E+03   0.116E+03 -.310E+01 -.132E+03   -.187E+02 0.857E+01 0.265E+02   -.344E-03 -.348E-03 -.305E-03
   0.870E+02 -.752E-01 -.104E+03   -.105E+03 0.976E+01 0.130E+03   0.179E+02 -.968E+01 -.264E+02   0.818E-03 0.736E-03 0.239E-03
   0.106E+03 0.847E+01 -.107E+03   -.126E+03 -.326E+00 0.133E+03   0.192E+02 -.815E+01 -.263E+02   -.537E-03 -.522E-03 -.153E-03
   0.909E+02 0.151E+01 -.957E+02   -.108E+03 0.868E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.108E-03 -.544E-06 0.197E-03
   0.430E+02 -.734E+02 0.956E+02   -.424E+02 0.924E+02 -.123E+03   -.576E+00 -.190E+02 0.278E+02   0.554E-04 -.140E-03 0.533E-04
   0.594E+02 -.865E+02 0.104E+03   -.612E+02 0.107E+03 -.130E+03   0.181E+01 -.203E+02 0.265E+02   0.521E-03 -.311E-03 0.135E-04
   0.535E+02 -.805E+02 0.105E+03   -.546E+02 0.100E+03 -.132E+03   0.109E+01 -.200E+02 0.268E+02   0.254E-03 -.650E-04 -.414E-05
   -.453E+02 0.738E+02 -.102E+03   0.452E+02 -.931E+02 0.130E+03   0.135E+00 0.193E+02 -.275E+02   -.733E-03 0.718E-03 0.428E-03
   -.596E+02 0.865E+02 -.106E+03   0.612E+02 -.107E+03 0.133E+03   -.161E+01 0.203E+02 -.266E+02   -.322E-03 0.290E-03 0.305E-03
   -.469E+02 0.766E+02 -.966E+02   0.464E+02 -.963E+02 0.124E+03   0.425E+00 0.196E+02 -.273E+02   -.247E-03 0.250E-03 0.107E-03
   0.429E+02 0.780E+02 0.949E+02   -.603E+02 -.876E+02 -.122E+03   0.174E+02 0.955E+01 0.274E+02   0.335E-04 0.330E-03 -.244E-03
   0.456E+02 0.962E+02 0.104E+03   -.625E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.241E-03 0.488E-03 -.319E-04
   0.440E+02 0.878E+02 0.105E+03   -.610E+02 -.990E+02 -.131E+03   0.170E+02 0.111E+02 0.266E+02   -.156E-03 0.420E-03 -.102E-03
   -.424E+02 -.785E+02 -.101E+03   0.599E+02 0.883E+02 0.128E+03   -.174E+02 -.980E+01 -.272E+02   -.389E-04 -.960E-03 0.357E-03
   -.459E+02 -.971E+02 -.106E+03   0.631E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   0.151E-03 -.633E-03 0.415E-03
   -.437E+02 -.796E+02 -.965E+02   0.611E+02 0.891E+02 0.124E+03   -.174E+02 -.950E+01 -.272E+02   0.273E-05 -.462E-03 0.268E-03
   -.615E+02 -.282E+02 0.391E+01   0.869E+02 0.480E+02 -.453E+01   -.254E+02 -.198E+02 0.617E+00   -.188E-03 0.333E-03 -.842E-04
   -.658E+02 -.244E+02 -.884E+00   0.919E+02 0.433E+02 -.457E+00   -.261E+02 -.189E+02 0.134E+01   0.117E-03 -.483E-04 0.726E-05
   -.634E+02 -.254E+02 0.101E+02   0.890E+02 0.448E+02 -.106E+02   -.257E+02 -.194E+02 0.463E+00   -.944E-04 0.565E-04 0.120E-03
   0.585E+02 0.312E+02 -.116E+02   -.837E+02 -.514E+02 0.121E+02   0.252E+02 0.202E+02 -.433E+00   0.794E-05 0.344E-04 0.190E-04
   0.642E+02 0.218E+02 0.136E+01   -.899E+02 -.407E+02 -.422E+00   0.258E+02 0.189E+02 -.941E+00   -.346E-04 0.276E-04 0.864E-04
   0.643E+02 0.261E+02 -.306E+00   -.903E+02 -.455E+02 0.112E+01   0.259E+02 0.194E+02 -.817E+00   -.256E-03 0.287E-03 -.663E-04
   0.562E+02 -.446E+02 -.144E+01   -.860E+02 0.570E+02 0.145E+01   0.298E+02 -.124E+02 -.984E-02   -.248E-04 -.114E-03 0.375E-03
   0.515E+02 -.431E+02 -.919E+01   -.807E+02 0.561E+02 0.855E+01   0.293E+02 -.130E+02 0.644E+00   0.496E-04 0.596E-04 0.226E-03
   0.542E+02 -.429E+02 0.792E+01   -.839E+02 0.555E+02 -.811E+01   0.297E+02 -.126E+02 0.191E+00   -.548E-04 -.190E-03 0.163E-03
   -.560E+02 0.461E+02 -.855E+01   0.860E+02 -.581E+02 0.855E+01   -.300E+02 0.121E+02 -.674E-02   -.321E-04 0.216E-04 -.272E-03
   -.513E+02 0.460E+02 0.462E+01   0.805E+02 -.589E+02 -.403E+01   -.293E+02 0.129E+02 -.596E+00   0.498E-04 0.882E-04 -.131E-03
   -.533E+02 0.412E+02 0.494E+01   0.830E+02 -.539E+02 -.462E+01   -.297E+02 0.126E+02 -.321E+00   -.564E-04 -.199E-03 -.169E-03
   0.542E+01 0.664E+02 0.271E+00   -.161E+01 -.985E+02 -.675E+00   -.381E+01 0.321E+02 0.406E+00   -.198E-03 -.231E-04 0.169E-03
   0.156E+02 0.677E+02 -.794E+01   -.120E+02 -.993E+02 0.750E+01   -.357E+01 0.316E+02 0.446E+00   0.170E-03 -.419E-05 0.573E-05
   0.846E+01 0.671E+02 0.809E+01   -.445E+01 -.991E+02 -.839E+01   -.401E+01 0.320E+02 0.297E+00   0.188E-03 -.552E-05 -.832E-06
   -.376E+01 -.657E+02 -.915E+01   0.393E-01 0.979E+02 0.964E+01   0.371E+01 -.321E+02 -.489E+00   -.268E-03 -.132E-03 0.697E-04
   -.122E+02 -.659E+02 0.399E+01   0.874E+01 0.978E+02 -.322E+01   0.350E+01 -.318E+02 -.773E+00   0.223E-03 0.636E-04 -.646E-04
   -.111E+02 -.681E+02 0.413E+01   0.706E+01 0.100E+03 -.376E+01   0.402E+01 -.319E+02 -.366E+00   0.106E-03 0.123E-03 -.516E-04
   -.872E+02 0.139E+02 -.854E+01   0.116E+03 0.666E+00 0.994E+01   -.285E+02 -.146E+02 -.141E+01   -.688E-04 0.732E-04 -.517E-03
   -.858E+02 0.113E+02 -.207E+02   0.114E+03 0.339E+01 0.234E+02   -.285E+02 -.147E+02 -.274E+01   -.342E-05 0.462E-04 0.286E-03
   -.849E+02 0.120E+02 0.421E+01   0.113E+03 0.296E+01 -.395E+01   -.283E+02 -.149E+02 -.262E+00   -.343E-04 0.320E-04 -.199E-03
   0.894E+02 -.153E+02 0.276E+01   -.118E+03 0.989E+00 -.481E+01   0.287E+02 0.143E+02 0.205E+01   0.199E-04 -.330E-03 0.176E-03
   0.884E+02 -.125E+02 0.148E+02   -.117E+03 -.213E+01 -.170E+02   0.287E+02 0.146E+02 0.226E+01   0.478E-04 0.411E-04 -.126E-03
   0.846E+02 -.109E+02 0.137E+02   -.113E+03 -.408E+01 -.156E+02   0.283E+02 0.150E+02 0.190E+01   -.279E-03 0.149E-03 0.204E-03
   0.344E+02 -.751E+02 0.530E+01   -.616E+02 0.916E+02 -.588E+01   0.273E+02 -.166E+02 0.571E+00   -.985E-04 -.254E-05 -.874E-03
   0.323E+02 -.837E+02 -.131E+02   -.594E+02 0.101E+03 0.148E+02   0.271E+02 -.177E+02 -.171E+01   0.591E-05 0.110E-03 -.218E-03
   0.326E+02 -.790E+02 0.776E+01   -.597E+02 0.961E+02 -.796E+01   0.271E+02 -.170E+02 0.199E+00   -.397E-04 0.642E-05 -.451E-03
   -.351E+02 0.717E+02 -.171E+02   0.624E+02 -.879E+02 0.183E+02   -.273E+02 0.162E+02 -.119E+01   -.818E-04 -.183E-04 0.271E-03
   -.340E+02 0.825E+02 0.118E+02   0.610E+02 -.100E+03 -.137E+02   -.270E+02 0.176E+02 0.190E+01   0.106E-03 0.261E-05 0.481E-03
   -.323E+02 0.810E+02 0.681E+01   0.595E+02 -.983E+02 -.775E+01   -.272E+02 0.173E+02 0.953E+00   0.108E-03 0.516E-04 0.542E-03
   0.478E+02 0.669E+02 -.130E+01   -.486E+02 -.987E+02 0.126E+01   0.761E+00 0.319E+02 0.348E-01   0.847E-04 0.580E-04 -.127E-02
   0.560E+02 0.737E+02 -.153E+02   -.578E+02 -.106E+03 0.172E+02   0.176E+01 0.324E+02 -.198E+01   -.693E-04 0.377E-04 -.138E-03
   0.524E+02 0.677E+02 0.614E+01   -.536E+02 -.997E+02 -.610E+01   0.123E+01 0.319E+02 -.387E-01   0.251E-04 0.760E-04 -.392E-03
   -.436E+02 -.666E+02 -.579E+01   0.441E+02 0.983E+02 0.600E+01   -.429E+00 -.317E+02 -.210E+00   0.228E-04 0.643E-04 0.161E-03
   -.541E+02 -.710E+02 0.126E+02   0.558E+02 0.103E+03 -.147E+02   -.165E+01 -.322E+02 0.209E+01   0.567E-04 0.377E-04 0.275E-03
   -.539E+02 -.704E+02 0.973E+01   0.552E+02 0.103E+03 -.110E+02   -.132E+01 -.322E+02 0.131E+01   -.696E-04 -.215E-03 0.532E-03
   0.135E+02 0.108E+01 0.431E+02   -.226E+02 -.169E+01 -.751E+02   0.915E+01 0.601E+00 0.320E+02   -.553E-03 0.127E-03 0.132E-02
   -.287E+01 -.486E+00 -.509E+02   0.428E+01 0.608E+00 0.828E+02   -.141E+01 -.123E+00 -.319E+02   -.391E-04 -.766E-04 -.235E-03
   -.275E+00 -.104E+00 0.320E+02   0.155E+00 0.154E+00 -.649E+02   0.120E+00 -.501E-01 0.329E+02   0.127E-03 0.276E-05 0.109E-02
   -.300E+02 -.353E+01 -.428E+02   0.479E+02 0.482E+01 0.707E+02   -.179E+02 -.129E+01 -.280E+02   0.833E-03 -.174E-04 0.744E-03
   0.638E-01 0.814E-01 0.465E+02   -.188E+00 -.815E-01 -.789E+02   0.125E+00 -.476E-03 0.324E+02   0.679E-05 -.702E-04 -.125E-02
   0.129E+01 0.197E+00 0.371E+02   -.230E+01 -.262E+00 -.694E+02   0.101E+01 0.645E-01 0.322E+02   0.829E-04 -.971E-04 -.171E-02
   0.101E+03 0.489E+02 0.513E+01   -.992E+02 -.493E+02 -.522E+01   -.202E+01 0.340E+00 0.985E-01   0.259E-03 0.106E-03 0.124E-04
   0.108E+03 0.496E+02 -.243E+02   -.106E+03 -.507E+02 0.242E+02   -.187E+01 0.108E+01 0.322E-01   -.115E-03 0.639E-04 -.120E-03
   0.106E+03 0.494E+02 0.160E+02   -.104E+03 -.500E+02 -.158E+02   -.199E+01 0.616E+00 -.170E+00   0.254E-04 0.115E-03 0.166E-03
   -.956E+02 -.529E+02 -.189E+02   0.935E+02 0.528E+02 0.191E+02   0.200E+01 0.401E-01 -.124E+00   -.372E-04 0.128E-03 -.427E-04
   -.109E+03 -.525E+02 0.209E+02   0.107E+03 0.535E+02 -.207E+02   0.186E+01 -.100E+01 -.148E+00   -.995E-04 -.142E-03 -.140E-05
   -.106E+03 -.480E+02 0.105E+02   0.104E+03 0.487E+02 -.105E+02   0.193E+01 -.788E+00 -.360E-03   0.113E-03 -.371E-03 -.285E-03
   -.865E+02 0.690E+02 0.503E+01   0.861E+02 -.670E+02 -.506E+01   0.418E+00 -.206E+01 0.292E-01   0.603E-04 -.954E-04 0.392E-03
   -.100E+03 0.690E+02 -.283E+02   0.100E+03 -.669E+02 0.282E+02   0.480E-02 -.208E+01 0.970E-01   -.997E-04 0.368E-04 0.174E-03
   -.937E+02 0.684E+02 0.154E+02   0.933E+02 -.664E+02 -.152E+02   0.411E+00 -.205E+01 -.164E+00   0.119E-04 -.366E-04 0.241E-03
   0.875E+02 -.693E+02 -.215E+02   -.868E+02 0.672E+02 0.212E+02   -.655E+00 0.210E+01 0.340E+00   0.123E-03 -.105E-03 -.133E-03
   0.975E+02 -.704E+02 0.220E+02   -.975E+02 0.682E+02 -.219E+02   -.217E-01 0.216E+01 -.166E+00   0.202E-03 -.914E-04 -.104E-03
   0.974E+02 -.673E+02 0.131E+02   -.970E+02 0.653E+02 -.130E+02   -.324E+00 0.200E+01 -.520E-01   0.697E-05 0.186E-04 -.429E-03
   -.982E+01 -.112E+03 0.527E+01   0.842E+01 0.110E+03 -.553E+01   0.140E+01 0.149E+01 0.262E+00   0.170E-04 -.120E-03 0.307E-03
   -.135E+02 -.120E+03 -.264E+02   0.117E+02 0.118E+03 0.262E+02   0.186E+01 0.107E+01 0.123E+00   -.822E-05 -.411E-04 0.204E-03
   -.106E+02 -.117E+03 0.150E+02   0.902E+01 0.116E+03 -.149E+02   0.154E+01 0.143E+01 -.122E+00   -.636E-04 -.121E-03 0.302E-03
   0.735E+01 0.109E+03 -.180E+02   -.605E+01 -.108E+03 0.184E+02   -.130E+01 -.167E+01 -.339E+00   -.863E-04 -.165E-03 0.591E-04
   0.101E+02 0.121E+03 0.218E+02   -.824E+01 -.120E+03 -.216E+02   -.183E+01 -.112E+01 -.180E+00   -.127E-03 0.380E-04 -.228E-03
   0.116E+02 0.116E+03 0.122E+02   -.996E+01 -.115E+03 -.121E+02   -.163E+01 -.127E+01 -.902E-01   0.213E-03 0.248E-03 -.437E-03
   0.125E+02 0.545E+01 -.675E+02   -.121E+02 -.527E+01 0.676E+02   -.325E+00 -.180E+00 -.186E+00   0.151E-03 0.454E-04 0.578E-04
   -.922E+00 0.114E+00 -.335E+02   0.914E+00 -.993E-01 0.340E+02   0.976E-02 -.127E-01 -.453E+00   0.821E-04 0.112E-04 -.947E-04
   -.201E+01 -.607E+00 -.469E+02   0.199E+01 0.680E+00 0.472E+02   0.260E-01 -.724E-01 -.253E+00   -.734E-04 -.208E-03 -.101E-03
   0.324E+01 0.234E+01 0.288E+02   -.320E+01 -.249E+01 -.293E+02   -.453E-01 0.145E+00 0.463E+00   0.431E-04 -.792E-04 -.888E-04
   0.567E+00 -.246E+00 0.644E+02   -.565E+00 0.232E+00 -.645E+02   -.340E-02 0.125E-01 0.125E+00   -.756E-04 0.108E-03 -.207E-03
   -.660E+01 -.419E+01 0.549E+02   0.642E+01 0.408E+01 -.552E+02   0.181E+00 0.989E-01 0.285E+00   -.422E-03 0.107E-03 -.268E-03
   0.407E+01 0.696E+01 -.570E+02   -.399E+01 -.696E+01 0.572E+02   -.812E-01 0.262E-02 -.199E+00   -.127E-03 0.135E-03 -.223E-03
   0.978E+00 0.470E+01 -.503E+02   -.993E+00 -.467E+01 0.503E+02   0.172E-01 -.317E-01 -.273E-01   0.144E-03 0.731E-04 0.270E-03
   -.488E+00 0.118E+01 -.431E+02   0.477E+00 -.113E+01 0.433E+02   0.121E-01 -.424E-01 -.164E+00   -.874E-04 0.172E-03 0.694E-04
   -.674E+01 -.590E+01 0.424E+02   0.657E+01 0.595E+01 -.426E+02   0.173E+00 -.562E-01 0.256E+00   -.500E-04 0.148E-03 0.609E-04
   0.181E+01 -.123E+01 0.468E+02   -.177E+01 0.117E+01 -.467E+02   -.413E-01 0.548E-01 -.413E-01   -.212E-05 -.202E-04 0.307E-03
   -.165E+01 -.291E+01 0.595E+02   0.163E+01 0.289E+01 -.597E+02   0.152E-01 0.135E-01 0.155E+00   -.822E-04 -.187E-03 0.238E-03
   0.839E+01 0.406E+02 -.201E+01   -.931E+01 -.399E+02 0.198E+01   0.924E+00 -.602E+00 0.225E-01   -.161E-03 -.242E-04 0.116E-03
   0.975E+01 0.383E+02 -.829E+01   -.109E+02 -.375E+02 0.818E+01   0.117E+01 -.792E+00 0.109E+00   0.938E-04 -.563E-04 0.340E-04
   0.968E+01 0.410E+02 0.667E+01   -.108E+02 -.403E+02 -.650E+01   0.109E+01 -.678E+00 -.171E+00   -.517E-04 -.723E-05 0.102E-03
   -.725E+01 -.388E+02 -.389E+01   0.807E+01 0.383E+02 0.409E+01   -.822E+00 0.492E+00 -.207E+00   0.558E-04 0.485E-05 -.215E-04
   -.870E+01 -.396E+02 0.635E+01   0.975E+01 0.388E+02 -.621E+01   -.105E+01 0.794E+00 -.135E+00   -.852E-04 -.105E-03 0.370E-04
   -.988E+01 -.396E+02 0.550E+01   0.109E+02 0.389E+02 -.543E+01   -.104E+01 0.670E+00 -.702E-01   -.108E-03 -.375E-05 -.234E-03
   -.384E+02 -.108E+02 0.263E+01   0.384E+02 0.957E+01 -.251E+01   -.366E-02 0.127E+01 -.120E+00   -.351E-04 0.107E-03 0.133E-03
   -.404E+02 -.142E+02 -.851E+01   0.401E+02 0.130E+02 0.841E+01   0.217E+00 0.128E+01 0.100E+00   0.584E-04 -.915E-04 0.255E-03
   -.404E+02 -.115E+02 0.738E+01   0.404E+02 0.102E+02 -.722E+01   0.546E-01 0.131E+01 -.166E+00   0.600E-04 0.575E-04 0.147E-03
   0.362E+02 0.107E+02 -.106E+02   -.363E+02 -.934E+01 0.104E+02   0.110E+00 -.139E+01 0.138E+00   -.144E-04 0.109E-03 -.321E-03
   0.390E+02 0.116E+02 0.558E+01   -.388E+02 -.103E+02 -.542E+01   -.161E+00 -.135E+01 -.156E+00   -.232E-04 -.416E-04 -.188E-03
   0.408E+02 0.130E+02 0.473E+01   -.407E+02 -.119E+02 -.462E+01   -.129E+00 -.117E+01 -.109E+00   0.616E-04 -.522E-04 -.192E-03
   0.310E+02 -.295E+02 0.104E+01   -.298E+02 0.301E+02 -.910E+00   -.116E+01 -.585E+00 -.126E+00   0.349E-04 -.185E-03 0.365E-04
   0.311E+02 -.280E+02 -.100E+02   -.299E+02 0.284E+02 0.998E+01   -.119E+01 -.398E+00 0.483E-01   -.670E-04 0.104E-03 0.201E-05
   0.310E+02 -.292E+02 0.680E+01   -.298E+02 0.298E+02 -.667E+01   -.117E+01 -.608E+00 -.130E+00   0.301E-04 -.830E-05 -.212E-04
   -.295E+02 0.304E+02 -.826E+01   0.283E+02 -.311E+02 0.810E+01   0.115E+01 0.711E+00 0.159E+00   0.340E-04 -.288E-05 0.205E-04
   -.303E+02 0.281E+02 0.599E+01   0.290E+02 -.286E+02 -.583E+01   0.128E+01 0.535E+00 -.165E+00   0.152E-04 0.111E-03 0.173E-03
   -.307E+02 0.289E+02 0.588E+01   0.296E+02 -.294E+02 -.576E+01   0.105E+01 0.453E+00 -.124E+00   0.396E-04 0.121E-03 -.626E-05
   0.277E+02 0.752E+00 0.600E+02   -.320E+02 -.108E+01 -.666E+02   0.426E+01 0.322E+00 0.653E+01   -.422E-04 -.121E-04 -.105E-03
   -.259E+00 -.828E-02 -.696E+02   0.288E+00 0.889E-02 0.775E+02   -.273E-01 -.861E-03 -.789E+01   -.315E-05 -.379E-05 0.617E-04
   -.153E+01 -.589E-01 -.711E+02   0.176E+01 0.694E-01 0.789E+02   -.231E+00 -.106E-01 -.784E+01   0.363E-04 0.466E-05 0.913E-04
   -.154E+02 -.809E+00 -.685E+02   0.176E+02 0.958E+00 0.759E+02   -.217E+01 -.148E+00 -.747E+01   -.263E-04 -.406E-05 -.745E-04
   0.201E+01 0.199E-01 0.677E+02   -.235E+01 -.402E-01 -.755E+02   0.332E+00 0.198E-01 0.784E+01   -.292E-05 -.255E-05 -.254E-04
   -.326E+00 0.677E-01 -.757E+02   0.353E+00 -.803E-01 0.836E+02   -.254E-01 0.127E-01 -.786E+01   0.496E-05 0.996E-06 -.339E-04
 -----------------------------------------------------------------------------------------------
   0.652E+01 0.249E+00 -.518E+02   -.294E-12 -.507E-12 -.171E-12   -.652E+01 -.253E+00 0.518E+02   0.116E-02 0.118E-02 -.260E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93413      0.73185      0.42441        -0.002615     -0.001108      0.001897
      2.97526      0.75000      7.31155         0.003610      0.000508     -0.001321
      2.87324      0.69800     14.27572        -0.000248     -0.001315     -0.000613
      1.83784      7.53252      6.45071         0.002109      0.001874      0.000840
      1.80394      7.51629     13.35866         0.000037      0.000492      0.000473
      1.83951      7.53091     20.26775         0.002534      0.000663     -0.001236
      7.54577      2.10046      0.46994         0.009619     -0.004696      0.003590
      7.41553      2.18493      7.34737         0.000441     -0.001820      0.000384
      7.52779      2.12130     14.28363         0.004472     -0.002786      0.001032
     -2.79568      6.19314      6.38402         0.000421      0.000777      0.000539
     -2.64262      6.08971     13.35535        -0.001964      0.003681     -0.001234
     -2.66513      6.11143     20.24465        -0.004758      0.004310     -0.001113
      3.94609      5.45959      0.47265        -0.001851      0.013703      0.005086
      3.94418      5.30779      7.35810        -0.000420      0.002068      0.001204
      3.94616      5.45341     14.28567        -0.000812      0.005148      0.001538
      0.84457      2.78921      6.38768        -0.000434     -0.002908     -0.001620
      0.83528      2.93959     13.35359         0.000896     -0.004654     -0.001976
      0.83843      2.91506     20.24141        -0.001015     -0.006861     -0.002219
      2.00435      7.60489      3.95161         0.002070      0.002256      0.001046
      1.99564      7.62803     10.86701         0.002149      0.000804      0.000579
      1.99823      7.62608     17.77029        -0.003177     -0.003599     -0.001573
      2.82101      0.68391      2.92559         0.006403      0.005564      0.002640
      2.74926      0.62814      9.80518        -0.005005     -0.003832     -0.003008
      2.86809      0.70357     16.77887         0.001749      0.000825     -0.000314
     -2.71650      6.11748      3.88231         0.001245     -0.001563      0.000282
     -2.81424      6.17754     10.86125         0.005122     -0.002865     -0.002122
     -2.77367      6.14806     17.74655         0.004145     -0.002905     -0.001928
      7.51652      2.15247      2.97605        -0.007191      0.006740      0.004190
      7.58236      2.10848      9.83900        -0.003862      0.002508      0.000554
      7.50031      2.14070     16.78714        -0.003745      0.002938      0.001173
      0.82647      2.85965      3.88560        -0.000417      0.003449     -0.001384
      0.82597      2.73911     10.85988        -0.001191      0.004034     -0.002900
      0.83431      2.78644     17.74302        -0.001225      0.005184     -0.002454
      3.96002      5.42375      2.97793         0.000344     -0.009839      0.003835
      3.95174      5.51031      9.84877         0.001113     -0.005747      0.002007
      3.96309      5.42782     16.78874        -0.000422     -0.005070      0.001516
     -0.85060      4.03449      1.69083        -0.001250      0.001841      0.000541
     -0.83100      4.02539      8.58245         0.000233     -0.000946     -0.001712
     -0.84690      4.02850     15.52514        -0.000718      0.000757      0.000233
      5.63641      4.23990      5.16782        -0.000230     -0.000059      0.001609
      5.61809      4.24744     12.10618         0.000447      0.001217      0.001543
      5.63023      4.23774     19.01095        -0.001506      0.001853      0.000412
      1.71340      5.51565      1.72918        -0.000838      0.000287      0.003857
      1.71211      5.52307      8.61733         0.000188      0.000673      0.002300
      1.71521      5.52784     15.54266        -0.000408     -0.001068      0.001824
      3.07782      2.77145      5.13544        -0.000239      0.000603     -0.002341
      3.06667      2.73555     12.08787        -0.000148     -0.000312     -0.003968
      3.07488      2.76179     18.98368        -0.001179     -0.001204     -0.002728
     -0.86545      6.98901      1.68858        -0.001167      0.000091      0.002310
     -0.87276      6.98556      8.58482         0.002124     -0.000046     -0.000475
     -0.85880      6.99115     15.52924         0.001208      0.000336      0.000464
      5.66806      1.28932      5.17880        -0.003220     -0.000406     -0.000238
      5.64601      1.28712     12.10020         0.001585      0.000826     -0.000628
      5.63978      1.27968     19.00770         0.002754      0.000198     -0.000816
      5.03458      1.01811      1.76574         0.001896     -0.000862     -0.006478
      5.01430      1.02232      8.73566        -0.001021      0.000631      0.004514
      5.02502      1.03182     15.53969         0.000494      0.000321     -0.001979
     -0.23915      7.26473      5.07263         0.002478     -0.002492      0.001089
     -0.25584      7.25676     11.96337         0.001055      0.000824     -0.001552
     -0.23321      7.23756     18.89829        -0.000621      0.000540      0.004310
      6.14886      3.81030      1.68088        -0.000861     -0.000847     -0.011342
      6.15866      3.86425      8.70745         0.000387      0.001400     -0.004494
      6.14879      3.82969     15.51990        -0.000572     -0.000794     -0.005968
     -1.36418      4.47878      5.20896        -0.000130     -0.000627      0.003347
     -1.37661      4.42449     11.98235         0.000766     -0.000395      0.006476
     -1.36375      4.42390     18.93300        -0.000533      0.000613      0.006841
      3.17496      3.40735      1.70839        -0.000763      0.001241     -0.011387
      3.13493      3.38933      8.73462        -0.000294     -0.000916     -0.003249
      3.16329      3.40963     15.53279         0.000003     -0.000537     -0.004413
      1.60238      4.86460      5.17112        -0.000462     -0.000266      0.002451
      1.63413      4.86471     11.97102        -0.000456      0.000276      0.003205
      1.63051      4.87880     18.91145         0.000136     -0.000344      0.005832
      0.04231      0.00043      1.79864        -0.002882     -0.000026      0.008073
      4.75258      8.27036      8.21755        -0.000731     -0.000156      0.000086
      0.00369     -0.00005     15.71531         0.000233     -0.000060      0.004475
      4.70890      8.26932      5.03045         0.003057      0.000318      0.003653
      0.00055     -0.00054     12.47416         0.000675     -0.000616     -0.005054
     -4.75562      8.27314     19.28029         0.000203     -0.000879     -0.007434
      1.21005      2.11920      1.66288         0.000712     -0.003361      0.000304
      1.16627      2.03534      8.61695        -0.000516     -0.000364     -0.001490
      1.20484      2.08156     15.51334        -0.000469     -0.000742     -0.001637
      3.58453      6.10682      5.21716        -0.000528     -0.000459      0.001718
      3.59334      6.23154     12.07650        -0.000289     -0.000773      0.000060
      3.59783      6.20824     18.98650        -0.000240     -0.001170      0.000006
      2.40329      8.26288      1.70063        -0.000195     -0.000615     -0.000632
      7.17916      0.01076      8.63355        -0.000172      0.000826      0.000887
      2.37667      8.26803     15.52066         0.000494      0.000021      0.001924
      2.35984      0.00998      5.13820         0.002874     -0.000456      0.000505
     -2.41878      8.27162     12.06290         0.001165     -0.000496     -0.001255
     -2.37224      8.26690     18.97195         0.000811     -0.000554     -0.001595
      5.99432      6.15981      1.67008        -0.000676      0.001283      0.001476
      5.94503      6.24402      8.62647        -0.000125      0.000686      0.000092
     -3.56836      6.19059     15.51645        -0.000761      0.000180     -0.000257
     -1.21458      2.14166      5.20185        -0.001120      0.000240     -0.000016
     -1.17600      2.04308     12.07214        -0.000522     -0.000401     -0.000887
     -1.18250      2.05725     18.97900         0.000254      0.000687     -0.000328
      0.03486      5.57170      6.88607         0.000640     -0.000261      0.001600
      0.00696      5.51823     13.77809         0.001670      0.002020      0.001659
      0.01768      5.52504     20.69388         0.000261     -0.000044      0.002801
      4.77052      2.74359      6.91720        -0.001946     -0.002341     -0.001385
      4.76975      2.75151     13.80650        -0.001161     -0.001349     -0.001765
      4.76153      2.72509     20.70977        -0.003575     -0.003693     -0.003801
      4.80429      2.76290      3.45332         0.000682      0.001890     -0.003585
      4.79109      2.77167     10.40022         0.002357      0.004515     -0.001560
      4.79008      2.76329     17.27481         0.000715      0.001380     -0.002721
     -0.02439      5.49965      3.40988        -0.000308     -0.002725      0.001793
     -0.01003      5.50876     10.29760        -0.001629     -0.002107      0.001054
     -0.00778      5.50116     17.21683        -0.000651      0.000056      0.002425
      3.67544      0.24785      1.70360         0.001833      0.001029     -0.000780
      3.66360      0.24629      8.61033        -0.000339     -0.000362      0.000272
      3.67196      0.24873     15.53175         0.000866     -0.000148     -0.000369
      1.12191      8.02952      5.16141         0.001351      0.000244     -0.000338
      1.09929      8.02625     12.07136         0.000717      0.000823      0.000090
      1.11485      8.02279     18.98402        -0.000172     -0.000136      0.000106
      7.51064      3.04306      1.70399        -0.000695      0.000473     -0.001332
      7.50033      3.07015      8.62167        -0.001025      0.000120     -0.000988
      7.50369      3.04988     15.52924        -0.000107      0.000359     -0.000375
     -2.73038      5.23819      5.16150        -0.000038     -0.000339      0.001269
     -2.72174      5.21368     12.07585         0.000641      0.000250      0.001921
     -2.71390      5.20747     18.98222        -0.001028      0.000581      0.001588
      3.16486      4.97047      1.72385        -0.000067      0.000937     -0.000445
      3.15064      4.94752      8.64437         0.000357     -0.000749      0.000979
      3.16259      4.97295     15.53906        -0.000702     -0.000455      0.000606
      1.62138      3.30073      5.14358        -0.000366      0.000267     -0.001773
      1.62390      3.30526     12.06635         0.000217     -0.000405     -0.000847
      1.62962      3.31805     18.96697        -0.000939     -0.000798     -0.000139
      4.17863      8.22971      4.20894         0.001971     -0.000518      0.006733
     -4.77205      8.27195     13.45280         0.000898     -0.000224     -0.007887
      0.04990      0.00207     20.26013        -0.002069      0.000016     -0.010799
      0.31345      0.01876      2.73910        -0.004850      0.000607      0.010921
      4.71079      8.26783      7.23771        -0.003114     -0.000573     -0.000623
     -4.76906      8.27078     16.69337         0.001092      0.000184      0.006237
 -----------------------------------------------------------------------------------
    total drift:                               -0.000404     -0.003442     -0.006391


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63783835 eV

  energy  without entropy=     -934.63783835  energy(sigma->0) =     -934.63783835
 
 d Force = 0.5594670E-03[ 0.516E-03, 0.603E-03]  d Energy = 0.5704480E-03-0.110E-04
 d Force =-0.1520414E+00[-0.150E+00,-0.154E+00]  d Ewald  =-0.1520415E+00 0.863E-07


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.20012      0.54624     -0.08001
      0.54624    -44.04193      0.02966
     -0.08001      0.02965    -45.92621
  FORCES: max atom, RMS     0.014733    0.004666
  FORCE total and by dimension    0.053613    0.013703
  Stress total and by dimension   79.229866   47.200123
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.555E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.8384
 eigenvalue spectrum of G is 15.8384


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61312.73 KBytes
  max/ min on nodes  :       5744.40       4783.13

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.81: real time   10.86


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.86: real time    1.87

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) : 0.5707882E-03  (-0.5907926E-01)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8604757 magnetization 

 Broyden mixing:
  rms(total) = 0.12845E-01    rms(broyden)= 0.12706E-01
  rms(prec ) = 0.13079E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.94827983
  -Hartree energ DENC   =    -17283.97418737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55731091
  PAW double counting   =    101738.87926749  -101735.14768460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65109635
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63726736 eV

  energy without entropy =     -934.63726736  energy(sigma->0) =     -934.63726736


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




----------------------------------------- Iteration   15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1260656E-02  (-0.1386161E-02)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8605475 magnetization 

 Broyden mixing:
  rms(total) = 0.61583E-02    rms(broyden)= 0.61270E-02
  rms(prec ) = 0.64655E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9068
  0.9068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.94827983
  -Hartree energ DENC   =    -17283.94988044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55551431
  PAW double counting   =    101739.35519816  -101735.62449897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67398364
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63852802 eV

  energy without entropy =     -934.63852802  energy(sigma->0) =     -934.63852802


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




----------------------------------------- Iteration   15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       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  :  4969
 total energy-change (2. order) : 0.9116148E-04  (-0.4198544E-04)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8604121 magnetization 

 Broyden mixing:
  rms(total) = 0.39995E-02    rms(broyden)= 0.39962E-02
  rms(prec ) = 0.42210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6600
  1.0346  2.2853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.94827983
  -Hartree energ DENC   =    -17283.97083890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55678048
  PAW double counting   =    101739.34365245  -101735.61293151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65422193
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63843686 eV

  energy without entropy =     -934.63843686  energy(sigma->0) =     -934.63843686


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




----------------------------------------- Iteration   15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.14: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.37

 eigenvalue-minimisations  :  4297
 total energy-change (2. order) : 0.2553470E-04  (-0.2452338E-04)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602129 magnetization 

 Broyden mixing:
  rms(total) = 0.10862E-02    rms(broyden)= 0.10841E-02
  rms(prec ) = 0.11434E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3909
  2.2360  0.9683  0.9683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.94827983
  -Hartree energ DENC   =    -17283.98888544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55773162
  PAW double counting   =    101739.24319166  -101735.51154936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.63802236
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63841132 eV

  energy without entropy =     -934.63841132  energy(sigma->0) =     -934.63841132


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




----------------------------------------- Iteration   15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.66: real time    0.67
  RMM-DIIS:  cpu time    1.04: real time    1.05
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.95: real time    2.00

 eigenvalue-minimisations  :  5682
 total energy-change (2. order) : 0.3633511E-05  (-0.1928536E-05)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602299 magnetization 

 Broyden mixing:
  rms(total) = 0.55734E-03    rms(broyden)= 0.55707E-03
  rms(prec ) = 0.58087E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4090
  2.2712  0.9184  1.2231  1.2231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.94827983
  -Hartree energ DENC   =    -17283.98031380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55715329
  PAW double counting   =    101739.21841196  -101735.48645472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64632698
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63840769 eV

  energy without entropy =     -934.63840769  energy(sigma->0) =     -934.63840769


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




----------------------------------------- Iteration   15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.22

 eigenvalue-minimisations  :  3649
 total energy-change (2. order) :-0.3804162E-06  (-0.7789383E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602299 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.94827983
  -Hartree energ DENC   =    -17283.97638448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55689084
  PAW double counting   =    101739.18723961  -101735.45492786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65034874
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63840807 eV

  energy without entropy =     -934.63840807  energy(sigma->0) =     -934.63840807


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




 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 -71.4994       2 -71.4752       3 -71.4851       4 -71.4990       5 -71.4756
       6 -71.4837       7 -71.5203       8 -71.5038       9 -71.4825      10 -71.5381
      11 -71.4692      12 -71.4929      13 -71.5053      14 -71.5277      15 -71.4806
      16 -71.5209      17 -71.4637      18 -71.4999      19 -71.5263      20 -71.4936
      21 -71.4863      22 -71.4922      23 -71.4882      24 -71.4544      25 -71.5114
      26 -71.4871      27 -71.4990      28 -71.4971      29 -71.5021      30 -71.4521
      31 -71.4965      32 -71.4811      33 -71.5047      34 -71.4843      35 -71.5117
      36 -71.4517      37 -71.7360      38 -71.7328      39 -71.7022      40 -71.7560
      41 -71.7295      42 -71.7074      43 -71.7239      44 -71.7501      45 -71.6988
      46 -71.7353      47 -71.7262      48 -71.7144      49 -71.7018      50 -71.7475
      51 -71.6965      52 -71.6961      53 -71.7280      54 -71.7138      55 -71.6968
      56 -71.7085      57 -71.6921      58 -71.6915      59 -71.6952      60 -71.6939
      61 -71.7332      62 -71.7016      63 -71.6921      64 -71.7762      65 -71.6948
      66 -71.6910      67 -71.7176      68 -71.7029      69 -71.6900      70 -71.7524
      71 -71.6886      72 -71.6906      73 -71.2631      74 -71.0269      75 -71.2164
      76 -71.3394      77 -71.0683      78 -71.1132      79 -44.6365      80 -44.6141
      81 -44.6018      82 -44.6967      83 -44.5945      84 -44.6079      85 -44.6759
      86 -44.6023      87 -44.6106      88 -44.7487      89 -44.6131      90 -44.5986
      91 -44.6112      92 -44.6284      93 -44.6023      94 -44.6401      95 -44.5939
      96 -44.6160      97 -44.8531      98 -44.9594      99 -44.9182     100 -44.9811
     101 -44.8271     102 -44.8417     103 -44.8514     104 -44.8435     105 -44.8751
     106 -44.8670     107 -44.8514     108 -44.7749     109 -86.5478     110 -86.5540
     111 -86.5285     112 -86.5565     113 -86.5449     114 -86.5415     115 -86.5666
     116 -86.5541     117 -86.5280     118 -86.5892     119 -86.5407     120 -86.5421
     121 -86.5545     122 -86.5668     123 -86.5276     124 -86.5705     125 -86.5377
     126 -86.5465     127 -36.2376     128 -35.7157     129 -35.7413     130 -36.0869
     131 -35.5875     132 -35.9673
 
 
 
 E-fermi :   2.0974     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0863      2.00000
      2     -36.0649      2.00000
      3     -36.0291      2.00000
      4     -35.9924      2.00000
      5     -35.9877      2.00000
      6     -35.9784      2.00000
      7     -35.9719      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9554      2.00000
     11     -35.9429      2.00000
     12     -35.8990      2.00000
     13     -35.8644      2.00000
     14     -35.8243      2.00000
     15     -35.7970      2.00000
     16     -35.7702      2.00000
     17     -35.7635      2.00000
     18     -35.7495      2.00000
     19     -35.7396      2.00000
     20     -35.7393      2.00000
     21     -35.7362      2.00000
     22     -35.7351      2.00000
     23     -35.7343      2.00000
     24     -35.7312      2.00000
     25     -35.7278      2.00000
     26     -35.7263      2.00000
     27     -35.7259      2.00000
     28     -35.7232      2.00000
     29     -35.7180      2.00000
     30     -35.7161      2.00000
     31     -18.3226      2.00000
     32     -18.2989      2.00000
     33     -18.2941      2.00000
     34     -18.2881      2.00000
     35     -18.2718      2.00000
     36     -18.2576      2.00000
     37     -18.2537      2.00000
     38     -18.2496      2.00000
     39     -18.2423      2.00000
     40     -18.2242      2.00000
     41     -18.2168      2.00000
     42     -18.1703      2.00000
     43     -18.1650      2.00000
     44     -18.1596      2.00000
     45     -18.1549      2.00000
     46     -18.1445      2.00000
     47     -18.0729      2.00000
     48     -18.0620      2.00000
     49     -17.5650      2.00000
     50     -17.4486      2.00000
     51     -17.4457      2.00000
     52     -17.3115      2.00000
     53     -17.2902      2.00000
     54     -17.2725      2.00000
     55     -17.2544      2.00000
     56     -17.2508      2.00000
     57     -17.2363      2.00000
     58     -17.2321      2.00000
     59     -17.2254      2.00000
     60     -17.2240      2.00000
     61     -17.2129      2.00000
     62     -17.1866      2.00000
     63     -17.1837      2.00000
     64     -17.1813      2.00000
     65     -17.1784      2.00000
     66     -17.1736      2.00000
     67     -17.1603      2.00000
     68     -17.1433      2.00000
     69     -17.1276      2.00000
     70     -17.1136      2.00000
     71     -17.1095      2.00000
     72     -17.1029      2.00000
     73     -17.0950      2.00000
     74     -17.0857      2.00000
     75     -17.0830      2.00000
     76     -17.0797      2.00000
     77     -17.0750      2.00000
     78     -17.0730      2.00000
     79     -17.0714      2.00000
     80     -17.0576      2.00000
     81     -17.0559      2.00000
     82     -17.0468      2.00000
     83     -17.0404      2.00000
     84     -17.0370      2.00000
     85     -17.0348      2.00000
     86     -17.0291      2.00000
     87     -17.0264      2.00000
     88     -17.0037      2.00000
     89     -16.9897      2.00000
     90     -16.9652      2.00000
     91     -16.9623      2.00000
     92     -16.9545      2.00000
     93     -16.9478      2.00000
     94     -16.9411      2.00000
     95     -16.9357      2.00000
     96     -16.9124      2.00000
     97     -16.9047      2.00000
     98     -16.8993      2.00000
     99     -16.8948      2.00000
    100     -16.8933      2.00000
    101     -16.8894      2.00000
    102     -16.8846      2.00000
    103     -16.8801      2.00000
    104     -16.8755      2.00000
    105     -16.8734      2.00000
    106     -16.8720      2.00000
    107     -16.8688      2.00000
    108     -16.8603      2.00000
    109     -16.8559      2.00000
    110     -16.8541      2.00000
    111     -16.8472      2.00000
    112     -16.8423      2.00000
    113     -16.8376      2.00000
    114     -16.8361      2.00000
    115     -16.8305      2.00000
    116     -16.8095      2.00000
    117     -16.8045      2.00000
    118     -16.7934      2.00000
    119     -16.7875      2.00000
    120     -16.7805      2.00000
    121     -16.7800      2.00000
    122     -16.7383      2.00000
    123     -16.7315      2.00000
    124     -16.7055      2.00000
    125     -16.6944      2.00000
    126     -16.6919      2.00000
    127     -16.6896      2.00000
    128     -16.6884      2.00000
    129     -16.6852      2.00000
    130     -16.6815      2.00000
    131     -16.6463      2.00000
    132     -16.6415      2.00000
    133     -16.6395      2.00000
    134     -16.6317      2.00000
    135     -16.6104      2.00000
    136     -16.6099      2.00000
    137     -16.5991      2.00000
    138     -16.5963      2.00000
    139     -15.5866      2.00000
    140     -15.4467      2.00000
    141     -15.4385      2.00000
    142     -15.4355      2.00000
    143     -15.4261      2.00000
    144     -15.3873      2.00000
    145     -15.3838      2.00000
    146     -15.3780      2.00000
    147     -15.3717      2.00000
    148     -15.3635      2.00000
    149     -15.3539      2.00000
    150     -15.3445      2.00000
    151     -15.3208      2.00000
    152     -15.3175      2.00000
    153     -15.3117      2.00000
    154     -15.3087      2.00000
    155     -15.2623      2.00000
    156     -15.2412      2.00000
    157     -15.2377      2.00000
    158     -15.2353      2.00000
    159     -15.2283      2.00000
    160     -15.2264      2.00000
    161     -15.2199      2.00000
    162     -15.2054      2.00000
    163     -15.2034      2.00000
    164     -15.1918      2.00000
    165     -15.1891      2.00000
    166     -15.1851      2.00000
    167     -15.1816      2.00000
    168     -15.1774      2.00000
    169     -15.1703      2.00000
    170     -15.1677      2.00000
    171     -15.1630      2.00000
    172     -15.1548      2.00000
    173     -15.1434      2.00000
    174     -15.1399      2.00000
    175     -15.1209      2.00000
    176     -15.0944      2.00000
    177     -15.0940      2.00000
    178     -15.0902      2.00000
    179     -15.0876      2.00000
    180     -15.0836      2.00000
    181     -15.0808      2.00000
    182     -15.0560      2.00000
    183     -15.0551      2.00000
    184     -15.0454      2.00000
    185     -15.0405      2.00000
    186     -15.0357      2.00000
    187     -15.0322      2.00000
    188     -15.0161      2.00000
    189     -15.0106      2.00000
    190     -14.9592      2.00000
    191     -14.9505      2.00000
    192     -14.9484      2.00000
    193     -14.9333      2.00000
    194     -14.8046      2.00000
    195     -14.7881      2.00000
    196     -14.6692      2.00000
    197     -14.6382      2.00000
    198     -14.5928      2.00000
    199      -5.3284      2.00000
    200      -5.1807      2.00000
    201      -5.1790      2.00000
    202      -5.0021      2.00000
    203      -4.9981      2.00000
    204      -4.9323      2.00000
    205      -4.9278      2.00000
    206      -4.9116      2.00000
    207      -4.9091      2.00000
    208      -4.9031      2.00000
    209      -4.8963      2.00000
    210      -4.8526      2.00000
    211      -4.8432      2.00000
    212      -4.8287      2.00000
    213      -4.8242      2.00000
    214      -4.8235      2.00000
    215      -4.8127      2.00000
    216      -4.8105      2.00000
    217      -3.2919      2.00000
    218      -3.1304      2.00000
    219      -3.0814      2.00000
    220      -3.0738      2.00000
    221      -3.0411      2.00000
    222      -3.0244      2.00000
    223      -3.0185      2.00000
    224      -3.0149      2.00000
    225      -3.0094      2.00000
    226      -2.9928      2.00000
    227      -2.9894      2.00000
    228      -2.9838      2.00000
    229      -2.9821      2.00000
    230      -2.9790      2.00000
    231      -2.9748      2.00000
    232      -2.9357      2.00000
    233      -2.9312      2.00000
    234      -2.9247      2.00000
    235      -2.8687      2.00000
    236      -2.8599      2.00000
    237      -2.8055      2.00000
    238      -2.7819      2.00000
    239      -2.7734      2.00000
    240      -2.7465      2.00000
    241      -2.7446      2.00000
    242      -2.7262      2.00000
    243      -2.6916      2.00000
    244      -2.6518      2.00000
    245      -2.6446      2.00000
    246      -2.6430      2.00000
    247      -2.6387      2.00000
    248      -2.6292      2.00000
    249      -2.6133      2.00000
    250      -2.6012      2.00000
    251      -2.5735      2.00000
    252      -2.5589      2.00000
    253      -2.5522      2.00000
    254      -2.5478      2.00000
    255      -2.5442      2.00000
    256      -2.5416      2.00000
    257      -2.5047      2.00000
    258      -2.4808      2.00000
    259      -2.4729      2.00000
    260      -2.4677      2.00000
    261      -2.4612      2.00000
    262      -2.4580      2.00000
    263      -2.4426      2.00000
    264      -2.4260      2.00000
    265      -2.4239      2.00000
    266      -2.4194      2.00000
    267      -2.4113      2.00000
    268      -2.4104      2.00000
    269      -2.4045      2.00000
    270      -2.3575      2.00000
    271      -2.3337      2.00000
    272      -2.3301      2.00000
    273      -2.3012      2.00000
    274      -2.0420      2.00000
    275      -1.9030      2.00000
    276      -1.7426      2.00000
    277      -1.1077      2.00000
    278      -1.0915      2.00000
    279      -1.0814      2.00000
    280      -1.0573      2.00000
    281      -1.0438      2.00000
    282      -1.0100      2.00000
    283      -0.8875      2.00000
    284      -0.8734      2.00000
    285      -0.8692      2.00000
    286      -0.8586      2.00000
    287      -0.7943      2.00000
    288      -0.7848      2.00000
    289      -0.7462      2.00000
    290      -0.7360      2.00000
    291      -0.7175      2.00000
    292      -0.6924      2.00000
    293      -0.6871      2.00000
    294      -0.6851      2.00000
    295      -0.6731      2.00000
    296      -0.6657      2.00000
    297      -0.6492      2.00000
    298      -0.6137      2.00000
    299      -0.5307      2.00000
    300      -0.5190      2.00000
    301      -0.5153      2.00000
    302      -0.5053      2.00000
    303      -0.5039      2.00000
    304      -0.4983      2.00000
    305      -0.4940      2.00000
    306      -0.4718      2.00000
    307      -0.4642      2.00000
    308      -0.4616      2.00000
    309      -0.4532      2.00000
    310      -0.4451      2.00000
    311      -0.4357      2.00000
    312      -0.4026      2.00000
    313      -0.3985      2.00000
    314      -0.3901      2.00000
    315      -0.3800      2.00000
    316      -0.3610      2.00000
    317      -0.3519      2.00000
    318      -0.3471      2.00000
    319      -0.3342      2.00000
    320      -0.3245      2.00000
    321      -0.3156      2.00000
    322      -0.2985      2.00000
    323      -0.2957      2.00000
    324      -0.2789      2.00000
    325      -0.2701      2.00000
    326      -0.2619      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0618      2.00000
    330      -0.0577      2.00000
    331       0.0078      2.00000
    332       0.0178      2.00000
    333       0.0393      2.00000
    334       0.0434      2.00000
    335       0.0462      2.00000
    336       0.0494      2.00000
    337       0.0520      2.00000
    338       0.0991      2.00000
    339       0.1046      2.00000
    340       0.1169      2.00000
    341       0.1226      2.00000
    342       0.1296      2.00000
    343       0.1378      2.00000
    344       0.1739      2.00000
    345       0.1836      2.00000
    346       0.1894      2.00000
    347       0.1917      2.00000
    348       0.1962      2.00000
    349       0.2041      2.00000
    350       0.2057      2.00000
    351       0.2387      2.00000
    352       0.2455      2.00000
    353       0.2561      2.00000
    354       0.2625      2.00000
    355       0.2761      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2957      2.00000
    359       0.3756      2.00000
    360       0.3898      2.00000
    361       0.4080      2.00000
    362       0.4128      2.00000
    363       0.4215      2.00000
    364       0.4567      2.00000
    365       0.4722      2.00000
    366       0.6857      2.00000
    367       0.8720      2.00000
    368       0.8956      2.00000
    369       0.9256      2.00000
    370       0.9450      2.00000
    371       0.9503      2.00000
    372       0.9607      2.00000
    373       0.9811      2.00000
    374       0.9905      2.00000
    375       0.9923      2.00000
    376       0.9966      2.00000
    377       1.0261      2.00000
    378       1.0397      2.00000
    379       1.0643      2.00000
    380       1.1283      2.00000
    381       1.1311      2.00000
    382       1.1899      2.00000
    383       1.1972      2.00000
    384       1.2048      2.00000
    385       1.2416      2.00000
    386       1.2423      2.00000
    387       1.2499      2.00000
    388       1.2528      2.00000
    389       1.2562      2.00000
    390       1.2590      2.00000
    391       1.2669      2.00000
    392       1.2701      2.00000
    393       1.2963      2.00000
    394       1.3008      2.00000
    395       1.3075      2.00000
    396       1.3087      2.00000
    397       1.3209      2.00000
    398       1.3395      2.00000
    399       1.3620      2.00000
    400       1.3768      2.00000
    401       1.3836      2.00000
    402       1.3978      2.00000
    403       1.4085      2.00000
    404       1.4268      2.00000
    405       1.4302      2.00000
    406       1.4429      2.00000
    407       1.4578      2.00000
    408       1.4855      2.00000
    409       1.4905      2.00000
    410       1.5305      2.00000
    411       1.5385      2.00000
    412       1.5395      2.00000
    413       1.5689      2.00000
    414       1.5707      2.00000
    415       1.6324      2.00000
    416       1.6357      2.00000
    417       1.6459      2.00000
    418       1.6540      2.00000
    419       1.6586      2.00000
    420       1.6800      2.00000
    421       1.6879      2.00000
    422       1.6885      2.00000
    423       1.6987      2.00000
    424       1.7087      2.00000
    425       1.7174      2.00000
    426       1.7281      2.00000
    427       1.7367      2.00000
    428       1.7442      2.00000
    429       1.7676      2.00000
    430       1.7834      2.00000
    431       1.8017      2.00000
    432       1.8070      2.00000
    433       7.1154      0.00000
    434       7.7027      0.00000
    435       7.8085      0.00000
    436       8.1710      0.00000
    437       8.3839      0.00000
    438       8.4684      0.00000
    439       8.4941      0.00000
    440       8.5156      0.00000
    441       8.5381      0.00000
    442       8.5620      0.00000
    443       8.5660      0.00000
    444       8.5781      0.00000
    445       8.5859      0.00000
    446       8.5995      0.00000
    447       8.6352      0.00000
    448       8.6471      0.00000
    449       8.6723      0.00000
    450       8.6961      0.00000
    451       8.7212      0.00000
    452       8.7269      0.00000
    453       8.7341      0.00000
    454       8.7410      0.00000
    455       8.7828      0.00000
    456       8.8056      0.00000
    457       8.8887      0.00000
    458       8.9244      0.00000
    459       8.9338      0.00000
    460       8.9824      0.00000
    461       9.0192      0.00000
    462       9.0318      0.00000
    463       9.0353      0.00000
    464       9.0504      0.00000
    465       9.0546      0.00000
    466       9.0638      0.00000
    467       9.0752      0.00000
    468       9.0826      0.00000
    469       9.0904      0.00000
    470       9.1277      0.00000
    471       9.1391      0.00000
    472       9.1599      0.00000
    473       9.1912      0.00000
    474       9.2018      0.00000
    475       9.2188      0.00000
    476       9.2355      0.00000
    477       9.2427      0.00000
    478       9.2447      0.00000
    479       9.2587      0.00000
    480       9.2603      0.00000
    481       9.2648      0.00000
    482       9.2797      0.00000
    483       9.2858      0.00000
    484       9.2964      0.00000
    485       9.3262      0.00000
    486       9.3380      0.00000
    487       9.3574      0.00000
    488       9.3722      0.00000
    489       9.3813      0.00000
    490       9.4682      0.00000
    491       9.4932      0.00000
    492       9.5003      0.00000
    493       9.5082      0.00000
    494       9.5218      0.00000
    495       9.5252      0.00000
    496       9.5360      0.00000
    497       9.5397      0.00000
    498       9.5493      0.00000
    499       9.5554      0.00000
    500       9.5665      0.00000
    501       9.5716      0.00000
    502       9.5785      0.00000
    503       9.5891      0.00000
    504       9.5953      0.00000
    505       9.6096      0.00000
    506       9.6153      0.00000
    507       9.6331      0.00000
    508       9.6468      0.00000
    509       9.6628      0.00000
    510       9.6672      0.00000
    511       9.6749      0.00000
    512       9.6776      0.00000
    513       9.6968      0.00000
    514       9.6982      0.00000
    515       9.7064      0.00000
    516       9.7255      0.00000
    517       9.7373      0.00000
    518       9.7459      0.00000
    519       9.7856      0.00000
    520       9.8002      0.00000
    521       9.8017      0.00000
    522       9.8225      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0863      2.00000
      2     -36.0649      2.00000
      3     -36.0291      2.00000
      4     -35.9924      2.00000
      5     -35.9876      2.00000
      6     -35.9784      2.00000
      7     -35.9719      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9554      2.00000
     11     -35.9429      2.00000
     12     -35.8990      2.00000
     13     -35.8644      2.00000
     14     -35.8243      2.00000
     15     -35.7970      2.00000
     16     -35.7702      2.00000
     17     -35.7635      2.00000
     18     -35.7495      2.00000
     19     -35.7396      2.00000
     20     -35.7393      2.00000
     21     -35.7362      2.00000
     22     -35.7351      2.00000
     23     -35.7343      2.00000
     24     -35.7312      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7259      2.00000
     28     -35.7232      2.00000
     29     -35.7180      2.00000
     30     -35.7161      2.00000
     31     -18.3191      2.00000
     32     -18.3036      2.00000
     33     -18.2921      2.00000
     34     -18.2892      2.00000
     35     -18.2813      2.00000
     36     -18.2779      2.00000
     37     -18.2581      2.00000
     38     -18.2484      2.00000
     39     -18.2340      2.00000
     40     -18.2267      2.00000
     41     -18.2176      2.00000
     42     -18.2061      2.00000
     43     -18.1642      2.00000
     44     -18.1620      2.00000
     45     -18.1273      2.00000
     46     -18.1225      2.00000
     47     -18.1161      2.00000
     48     -18.0242      2.00000
     49     -17.4192      2.00000
     50     -17.3957      2.00000
     51     -17.3689      2.00000
     52     -17.3657      2.00000
     53     -17.3489      2.00000
     54     -17.3429      2.00000
     55     -17.2811      2.00000
     56     -17.2529      2.00000
     57     -17.2428      2.00000
     58     -17.2271      2.00000
     59     -17.2241      2.00000
     60     -17.2223      2.00000
     61     -17.2101      2.00000
     62     -17.2025      2.00000
     63     -17.1939      2.00000
     64     -17.1807      2.00000
     65     -17.1723      2.00000
     66     -17.1620      2.00000
     67     -17.1555      2.00000
     68     -17.1490      2.00000
     69     -17.1405      2.00000
     70     -17.1311      2.00000
     71     -17.1232      2.00000
     72     -17.1204      2.00000
     73     -17.1112      2.00000
     74     -17.1079      2.00000
     75     -17.1014      2.00000
     76     -17.0897      2.00000
     77     -17.0774      2.00000
     78     -17.0581      2.00000
     79     -17.0561      2.00000
     80     -17.0527      2.00000
     81     -17.0455      2.00000
     82     -17.0426      2.00000
     83     -17.0377      2.00000
     84     -17.0349      2.00000
     85     -17.0182      2.00000
     86     -17.0161      2.00000
     87     -17.0031      2.00000
     88     -16.9944      2.00000
     89     -16.9891      2.00000
     90     -16.9751      2.00000
     91     -16.9638      2.00000
     92     -16.9510      2.00000
     93     -16.9391      2.00000
     94     -16.9362      2.00000
     95     -16.9228      2.00000
     96     -16.9207      2.00000
     97     -16.9145      2.00000
     98     -16.9094      2.00000
     99     -16.9011      2.00000
    100     -16.8966      2.00000
    101     -16.8894      2.00000
    102     -16.8862      2.00000
    103     -16.8857      2.00000
    104     -16.8853      2.00000
    105     -16.8696      2.00000
    106     -16.8670      2.00000
    107     -16.8624      2.00000
    108     -16.8602      2.00000
    109     -16.8583      2.00000
    110     -16.8509      2.00000
    111     -16.8449      2.00000
    112     -16.8416      2.00000
    113     -16.8347      2.00000
    114     -16.8274      2.00000
    115     -16.8244      2.00000
    116     -16.8051      2.00000
    117     -16.7968      2.00000
    118     -16.7942      2.00000
    119     -16.7887      2.00000
    120     -16.7837      2.00000
    121     -16.7819      2.00000
    122     -16.7633      2.00000
    123     -16.7393      2.00000
    124     -16.7306      2.00000
    125     -16.7160      2.00000
    126     -16.7103      2.00000
    127     -16.6883      2.00000
    128     -16.6778      2.00000
    129     -16.6609      2.00000
    130     -16.6583      2.00000
    131     -16.6442      2.00000
    132     -16.6361      2.00000
    133     -16.6262      2.00000
    134     -16.6241      2.00000
    135     -16.6204      2.00000
    136     -16.6185      2.00000
    137     -16.6019      2.00000
    138     -16.6000      2.00000
    139     -15.5171      2.00000
    140     -15.4816      2.00000
    141     -15.4311      2.00000
    142     -15.4254      2.00000
    143     -15.4204      2.00000
    144     -15.4171      2.00000
    145     -15.3852      2.00000
    146     -15.3829      2.00000
    147     -15.3722      2.00000
    148     -15.3535      2.00000
    149     -15.3501      2.00000
    150     -15.3446      2.00000
    151     -15.3419      2.00000
    152     -15.3254      2.00000
    153     -15.3159      2.00000
    154     -15.3105      2.00000
    155     -15.3058      2.00000
    156     -15.3023      2.00000
    157     -15.2614      2.00000
    158     -15.2576      2.00000
    159     -15.2527      2.00000
    160     -15.2510      2.00000
    161     -15.2184      2.00000
    162     -15.2165      2.00000
    163     -15.2090      2.00000
    164     -15.2062      2.00000
    165     -15.2004      2.00000
    166     -15.1945      2.00000
    167     -15.1800      2.00000
    168     -15.1761      2.00000
    169     -15.1665      2.00000
    170     -15.1622      2.00000
    171     -15.1335      2.00000
    172     -15.1243      2.00000
    173     -15.1155      2.00000
    174     -15.1107      2.00000
    175     -15.1049      2.00000
    176     -15.0903      2.00000
    177     -15.0834      2.00000
    178     -15.0786      2.00000
    179     -15.0738      2.00000
    180     -15.0675      2.00000
    181     -15.0654      2.00000
    182     -15.0626      2.00000
    183     -15.0581      2.00000
    184     -15.0491      2.00000
    185     -15.0457      2.00000
    186     -15.0400      2.00000
    187     -15.0367      2.00000
    188     -15.0020      2.00000
    189     -14.9970      2.00000
    190     -14.9727      2.00000
    191     -14.9532      2.00000
    192     -14.9490      2.00000
    193     -14.9040      2.00000
    194     -14.7872      2.00000
    195     -14.7765      2.00000
    196     -14.6686      2.00000
    197     -14.6366      2.00000
    198     -14.5900      2.00000
    199      -5.1921      2.00000
    200      -5.1261      2.00000
    201      -5.0832      2.00000
    202      -5.0759      2.00000
    203      -5.0088      2.00000
    204      -5.0047      2.00000
    205      -4.9963      2.00000
    206      -4.9339      2.00000
    207      -4.9276      2.00000
    208      -4.9227      2.00000
    209      -4.9188      2.00000
    210      -4.9028      2.00000
    211      -4.8450      2.00000
    212      -4.8444      2.00000
    213      -4.8229      2.00000
    214      -4.7905      2.00000
    215      -4.7872      2.00000
    216      -4.7383      2.00000
    217      -3.3130      2.00000
    218      -3.2689      2.00000
    219      -3.2516      2.00000
    220      -3.2213      2.00000
    221      -3.2103      2.00000
    222      -3.1926      2.00000
    223      -3.1894      2.00000
    224      -3.0133      2.00000
    225      -2.9975      2.00000
    226      -2.9816      2.00000
    227      -2.9698      2.00000
    228      -2.9616      2.00000
    229      -2.9520      2.00000
    230      -2.9352      2.00000
    231      -2.8929      2.00000
    232      -2.8852      2.00000
    233      -2.8751      2.00000
    234      -2.8651      2.00000
    235      -2.8624      2.00000
    236      -2.8503      2.00000
    237      -2.8438      2.00000
    238      -2.8214      2.00000
    239      -2.8111      2.00000
    240      -2.8003      2.00000
    241      -2.7909      2.00000
    242      -2.7878      2.00000
    243      -2.7377      2.00000
    244      -2.7198      2.00000
    245      -2.6668      2.00000
    246      -2.6481      2.00000
    247      -2.6409      2.00000
    248      -2.6184      2.00000
    249      -2.6144      2.00000
    250      -2.6127      2.00000
    251      -2.5886      2.00000
    252      -2.5775      2.00000
    253      -2.5597      2.00000
    254      -2.5364      2.00000
    255      -2.4877      2.00000
    256      -2.4706      2.00000
    257      -2.4556      2.00000
    258      -2.4496      2.00000
    259      -2.4440      2.00000
    260      -2.4336      2.00000
    261      -2.4283      2.00000
    262      -2.4174      2.00000
    263      -2.4154      2.00000
    264      -2.3794      2.00000
    265      -2.3707      2.00000
    266      -2.3533      2.00000
    267      -2.3393      2.00000
    268      -2.3350      2.00000
    269      -2.3285      2.00000
    270      -2.3203      2.00000
    271      -2.2825      2.00000
    272      -2.2583      2.00000
    273      -2.2179      2.00000
    274      -2.0421      2.00000
    275      -1.8983      2.00000
    276      -1.7200      2.00000
    277      -1.0569      2.00000
    278      -0.9891      2.00000
    279      -0.9832      2.00000
    280      -0.9823      2.00000
    281      -0.9771      2.00000
    282      -0.9674      2.00000
    283      -0.9484      2.00000
    284      -0.8414      2.00000
    285      -0.8400      2.00000
    286      -0.8249      2.00000
    287      -0.8000      2.00000
    288      -0.7954      2.00000
    289      -0.7889      2.00000
    290      -0.7761      2.00000
    291      -0.7546      2.00000
    292      -0.6706      2.00000
    293      -0.6675      2.00000
    294      -0.6178      2.00000
    295      -0.6134      2.00000
    296      -0.5863      2.00000
    297      -0.5743      2.00000
    298      -0.5716      2.00000
    299      -0.5555      2.00000
    300      -0.5526      2.00000
    301      -0.5524      2.00000
    302      -0.5495      2.00000
    303      -0.5332      2.00000
    304      -0.4940      2.00000
    305      -0.4903      2.00000
    306      -0.4814      2.00000
    307      -0.4742      2.00000
    308      -0.4701      2.00000
    309      -0.4575      2.00000
    310      -0.4503      2.00000
    311      -0.4449      2.00000
    312      -0.4388      2.00000
    313      -0.4058      2.00000
    314      -0.3942      2.00000
    315      -0.3913      2.00000
    316      -0.3543      2.00000
    317      -0.3475      2.00000
    318      -0.3275      2.00000
    319      -0.3236      2.00000
    320      -0.3147      2.00000
    321      -0.3079      2.00000
    322      -0.2967      2.00000
    323      -0.2756      2.00000
    324      -0.2538      2.00000
    325      -0.2484      2.00000
    326      -0.2460      2.00000
    327      -0.2155      2.00000
    328      -0.1949      2.00000
    329      -0.1909      2.00000
    330      -0.1483      2.00000
    331      -0.1062      2.00000
    332      -0.0896      2.00000
    333      -0.0535      2.00000
    334      -0.0515      2.00000
    335      -0.0395      2.00000
    336      -0.0343      2.00000
    337       0.0329      2.00000
    338       0.0486      2.00000
    339       0.0682      2.00000
    340       0.0936      2.00000
    341       0.1042      2.00000
    342       0.1072      2.00000
    343       0.1414      2.00000
    344       0.1452      2.00000
    345       0.1596      2.00000
    346       0.1721      2.00000
    347       0.1744      2.00000
    348       0.1871      2.00000
    349       0.2127      2.00000
    350       0.2173      2.00000
    351       0.2295      2.00000
    352       0.2342      2.00000
    353       0.2789      2.00000
    354       0.3065      2.00000
    355       0.3218      2.00000
    356       0.3302      2.00000
    357       0.3343      2.00000
    358       0.4246      2.00000
    359       0.4323      2.00000
    360       0.4466      2.00000
    361       0.4812      2.00000
    362       0.4872      2.00000
    363       0.5006      2.00000
    364       0.5087      2.00000
    365       0.5193      2.00000
    366       0.5703      2.00000
    367       0.8388      2.00000
    368       0.8858      2.00000
    369       0.9097      2.00000
    370       0.9292      2.00000
    371       0.9448      2.00000
    372       0.9688      2.00000
    373       1.0050      2.00000
    374       1.0339      2.00000
    375       1.0515      2.00000
    376       1.0866      2.00000
    377       1.0961      2.00000
    378       1.0966      2.00000
    379       1.1228      2.00000
    380       1.1402      2.00000
    381       1.1596      2.00000
    382       1.1705      2.00000
    383       1.1832      2.00000
    384       1.1996      2.00000
    385       1.2076      2.00000
    386       1.2112      2.00000
    387       1.2252      2.00000
    388       1.2327      2.00000
    389       1.2458      2.00000
    390       1.2614      2.00000
    391       1.2660      2.00000
    392       1.2769      2.00000
    393       1.2916      2.00000
    394       1.3066      2.00000
    395       1.3141      2.00000
    396       1.3205      2.00000
    397       1.3436      2.00000
    398       1.3471      2.00000
    399       1.3547      2.00000
    400       1.3692      2.00000
    401       1.3779      2.00000
    402       1.3840      2.00000
    403       1.4074      2.00000
    404       1.4162      2.00000
    405       1.4353      2.00000
    406       1.4425      2.00000
    407       1.4682      2.00000
    408       1.4747      2.00000
    409       1.4832      2.00000
    410       1.4921      2.00000
    411       1.5039      2.00000
    412       1.5192      2.00000
    413       1.5396      2.00000
    414       1.5455      2.00000
    415       1.5552      2.00000
    416       1.5637      2.00000
    417       1.5772      2.00000
    418       1.5809      2.00000
    419       1.5871      2.00000
    420       1.6003      2.00000
    421       1.6140      2.00000
    422       1.6334      2.00000
    423       1.6356      2.00000
    424       1.6719      2.00000
    425       1.6740      2.00000
    426       1.7349      2.00000
    427       1.7659      2.00000
    428       1.7756      2.00000
    429       1.7914      2.00000
    430       1.7965      2.00000
    431       1.8056      2.00000
    432       1.8214      2.00000
    433       7.6681      0.00000
    434       8.0945      0.00000
    435       8.1079      0.00000
    436       8.1517      0.00000
    437       8.2611      0.00000
    438       8.4186      0.00000
    439       8.4350      0.00000
    440       8.4513      0.00000
    441       8.4662      0.00000
    442       8.4900      0.00000
    443       8.5137      0.00000
    444       8.5602      0.00000
    445       8.5679      0.00000
    446       8.6117      0.00000
    447       8.6300      0.00000
    448       8.6550      0.00000
    449       8.6996      0.00000
    450       8.7495      0.00000
    451       8.7743      0.00000
    452       8.7853      0.00000
    453       8.8136      0.00000
    454       8.8462      0.00000
    455       8.8687      0.00000
    456       8.8722      0.00000
    457       8.8803      0.00000
    458       8.9008      0.00000
    459       8.9144      0.00000
    460       8.9432      0.00000
    461       8.9492      0.00000
    462       8.9811      0.00000
    463       8.9893      0.00000
    464       8.9934      0.00000
    465       9.0085      0.00000
    466       9.0543      0.00000
    467       9.0753      0.00000
    468       9.0919      0.00000
    469       9.1270      0.00000
    470       9.1364      0.00000
    471       9.1414      0.00000
    472       9.1556      0.00000
    473       9.1678      0.00000
    474       9.1973      0.00000
    475       9.2189      0.00000
    476       9.2266      0.00000
    477       9.2420      0.00000
    478       9.2544      0.00000
    479       9.2678      0.00000
    480       9.2764      0.00000
    481       9.3108      0.00000
    482       9.3185      0.00000
    483       9.3307      0.00000
    484       9.3455      0.00000
    485       9.3481      0.00000
    486       9.3573      0.00000
    487       9.3689      0.00000
    488       9.3770      0.00000
    489       9.3838      0.00000
    490       9.3946      0.00000
    491       9.4077      0.00000
    492       9.4152      0.00000
    493       9.4156      0.00000
    494       9.4317      0.00000
    495       9.4420      0.00000
    496       9.4466      0.00000
    497       9.4605      0.00000
    498       9.4668      0.00000
    499       9.4748      0.00000
    500       9.4830      0.00000
    501       9.4948      0.00000
    502       9.5142      0.00000
    503       9.5213      0.00000
    504       9.5349      0.00000
    505       9.5598      0.00000
    506       9.5895      0.00000
    507       9.5939      0.00000
    508       9.5986      0.00000
    509       9.6444      0.00000
    510       9.6465      0.00000
    511       9.6689      0.00000
    512       9.6800      0.00000
    513       9.7039      0.00000
    514       9.7220      0.00000
    515       9.7358      0.00000
    516       9.7493      0.00000
    517       9.7560      0.00000
    518       9.7990      0.00000
    519       9.8078      0.00000
    520       9.8310      0.00000
    521       9.8360      0.00000
    522       9.8675      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0863      2.00000
      2     -36.0649      2.00000
      3     -36.0291      2.00000
      4     -35.9924      2.00000
      5     -35.9876      2.00000
      6     -35.9784      2.00000
      7     -35.9719      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9554      2.00000
     11     -35.9429      2.00000
     12     -35.8990      2.00000
     13     -35.8644      2.00000
     14     -35.8243      2.00000
     15     -35.7970      2.00000
     16     -35.7702      2.00000
     17     -35.7635      2.00000
     18     -35.7495      2.00000
     19     -35.7396      2.00000
     20     -35.7393      2.00000
     21     -35.7362      2.00000
     22     -35.7351      2.00000
     23     -35.7343      2.00000
     24     -35.7312      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7259      2.00000
     28     -35.7232      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3227      2.00000
     32     -18.3079      2.00000
     33     -18.2986      2.00000
     34     -18.2919      2.00000
     35     -18.2830      2.00000
     36     -18.2765      2.00000
     37     -18.2603      2.00000
     38     -18.2457      2.00000
     39     -18.2273      2.00000
     40     -18.2163      2.00000
     41     -18.2048      2.00000
     42     -18.2038      2.00000
     43     -18.1638      2.00000
     44     -18.1543      2.00000
     45     -18.1343      2.00000
     46     -18.1311      2.00000
     47     -18.1152      2.00000
     48     -18.0334      2.00000
     49     -17.4148      2.00000
     50     -17.4009      2.00000
     51     -17.3703      2.00000
     52     -17.3652      2.00000
     53     -17.3500      2.00000
     54     -17.3468      2.00000
     55     -17.2769      2.00000
     56     -17.2520      2.00000
     57     -17.2447      2.00000
     58     -17.2285      2.00000
     59     -17.2245      2.00000
     60     -17.2177      2.00000
     61     -17.2117      2.00000
     62     -17.2004      2.00000
     63     -17.1947      2.00000
     64     -17.1801      2.00000
     65     -17.1747      2.00000
     66     -17.1633      2.00000
     67     -17.1535      2.00000
     68     -17.1469      2.00000
     69     -17.1390      2.00000
     70     -17.1311      2.00000
     71     -17.1249      2.00000
     72     -17.1193      2.00000
     73     -17.1139      2.00000
     74     -17.1122      2.00000
     75     -17.1045      2.00000
     76     -17.0818      2.00000
     77     -17.0767      2.00000
     78     -17.0608      2.00000
     79     -17.0572      2.00000
     80     -17.0503      2.00000
     81     -17.0451      2.00000
     82     -17.0418      2.00000
     83     -17.0407      2.00000
     84     -17.0362      2.00000
     85     -17.0156      2.00000
     86     -17.0098      2.00000
     87     -17.0040      2.00000
     88     -16.9948      2.00000
     89     -16.9877      2.00000
     90     -16.9760      2.00000
     91     -16.9623      2.00000
     92     -16.9557      2.00000
     93     -16.9475      2.00000
     94     -16.9354      2.00000
     95     -16.9237      2.00000
     96     -16.9192      2.00000
     97     -16.9184      2.00000
     98     -16.9040      2.00000
     99     -16.8994      2.00000
    100     -16.8967      2.00000
    101     -16.8916      2.00000
    102     -16.8874      2.00000
    103     -16.8862      2.00000
    104     -16.8770      2.00000
    105     -16.8700      2.00000
    106     -16.8675      2.00000
    107     -16.8616      2.00000
    108     -16.8584      2.00000
    109     -16.8550      2.00000
    110     -16.8527      2.00000
    111     -16.8482      2.00000
    112     -16.8403      2.00000
    113     -16.8369      2.00000
    114     -16.8307      2.00000
    115     -16.8177      2.00000
    116     -16.8050      2.00000
    117     -16.8011      2.00000
    118     -16.7983      2.00000
    119     -16.7928      2.00000
    120     -16.7864      2.00000
    121     -16.7804      2.00000
    122     -16.7638      2.00000
    123     -16.7308      2.00000
    124     -16.7242      2.00000
    125     -16.7178      2.00000
    126     -16.7115      2.00000
    127     -16.6881      2.00000
    128     -16.6780      2.00000
    129     -16.6631      2.00000
    130     -16.6566      2.00000
    131     -16.6434      2.00000
    132     -16.6369      2.00000
    133     -16.6253      2.00000
    134     -16.6251      2.00000
    135     -16.6216      2.00000
    136     -16.6176      2.00000
    137     -16.6030      2.00000
    138     -16.5989      2.00000
    139     -15.5219      2.00000
    140     -15.4877      2.00000
    141     -15.4305      2.00000
    142     -15.4267      2.00000
    143     -15.4224      2.00000
    144     -15.4191      2.00000
    145     -15.3908      2.00000
    146     -15.3817      2.00000
    147     -15.3648      2.00000
    148     -15.3493      2.00000
    149     -15.3459      2.00000
    150     -15.3363      2.00000
    151     -15.3342      2.00000
    152     -15.3288      2.00000
    153     -15.3178      2.00000
    154     -15.3105      2.00000
    155     -15.3066      2.00000
    156     -15.2979      2.00000
    157     -15.2700      2.00000
    158     -15.2609      2.00000
    159     -15.2506      2.00000
    160     -15.2424      2.00000
    161     -15.2215      2.00000
    162     -15.2144      2.00000
    163     -15.2097      2.00000
    164     -15.2072      2.00000
    165     -15.2014      2.00000
    166     -15.1951      2.00000
    167     -15.1708      2.00000
    168     -15.1672      2.00000
    169     -15.1648      2.00000
    170     -15.1561      2.00000
    171     -15.1385      2.00000
    172     -15.1320      2.00000
    173     -15.1180      2.00000
    174     -15.1114      2.00000
    175     -15.1044      2.00000
    176     -15.0918      2.00000
    177     -15.0819      2.00000
    178     -15.0796      2.00000
    179     -15.0769      2.00000
    180     -15.0674      2.00000
    181     -15.0666      2.00000
    182     -15.0599      2.00000
    183     -15.0534      2.00000
    184     -15.0507      2.00000
    185     -15.0484      2.00000
    186     -15.0420      2.00000
    187     -15.0322      2.00000
    188     -15.0015      2.00000
    189     -14.9970      2.00000
    190     -14.9733      2.00000
    191     -14.9617      2.00000
    192     -14.9510      2.00000
    193     -14.9050      2.00000
    194     -14.7879      2.00000
    195     -14.7793      2.00000
    196     -14.6687      2.00000
    197     -14.6365      2.00000
    198     -14.5902      2.00000
    199      -5.1991      2.00000
    200      -5.1218      2.00000
    201      -5.0860      2.00000
    202      -5.0814      2.00000
    203      -5.0029      2.00000
    204      -4.9975      2.00000
    205      -4.9939      2.00000
    206      -4.9373      2.00000
    207      -4.9243      2.00000
    208      -4.9224      2.00000
    209      -4.9156      2.00000
    210      -4.9041      2.00000
    211      -4.8509      2.00000
    212      -4.8446      2.00000
    213      -4.8234      2.00000
    214      -4.7886      2.00000
    215      -4.7873      2.00000
    216      -4.7377      2.00000
    217      -3.3016      2.00000
    218      -3.2753      2.00000
    219      -3.2438      2.00000
    220      -3.2114      2.00000
    221      -3.2096      2.00000
    222      -3.1929      2.00000
    223      -3.1871      2.00000
    224      -3.0225      2.00000
    225      -3.0042      2.00000
    226      -2.9868      2.00000
    227      -2.9703      2.00000
    228      -2.9656      2.00000
    229      -2.9517      2.00000
    230      -2.9389      2.00000
    231      -2.8882      2.00000
    232      -2.8798      2.00000
    233      -2.8750      2.00000
    234      -2.8659      2.00000
    235      -2.8617      2.00000
    236      -2.8547      2.00000
    237      -2.8404      2.00000
    238      -2.8261      2.00000
    239      -2.8068      2.00000
    240      -2.8041      2.00000
    241      -2.7972      2.00000
    242      -2.7879      2.00000
    243      -2.7255      2.00000
    244      -2.6894      2.00000
    245      -2.6620      2.00000
    246      -2.6414      2.00000
    247      -2.6342      2.00000
    248      -2.6232      2.00000
    249      -2.6146      2.00000
    250      -2.6101      2.00000
    251      -2.5913      2.00000
    252      -2.5857      2.00000
    253      -2.5471      2.00000
    254      -2.5333      2.00000
    255      -2.4940      2.00000
    256      -2.4823      2.00000
    257      -2.4610      2.00000
    258      -2.4543      2.00000
    259      -2.4440      2.00000
    260      -2.4350      2.00000
    261      -2.4300      2.00000
    262      -2.4236      2.00000
    263      -2.4059      2.00000
    264      -2.3792      2.00000
    265      -2.3694      2.00000
    266      -2.3499      2.00000
    267      -2.3443      2.00000
    268      -2.3433      2.00000
    269      -2.3251      2.00000
    270      -2.3230      2.00000
    271      -2.2897      2.00000
    272      -2.2813      2.00000
    273      -2.2200      2.00000
    274      -2.0367      2.00000
    275      -1.8968      2.00000
    276      -1.7290      2.00000
    277      -1.0628      2.00000
    278      -1.0039      2.00000
    279      -0.9950      2.00000
    280      -0.9884      2.00000
    281      -0.9733      2.00000
    282      -0.9725      2.00000
    283      -0.9524      2.00000
    284      -0.8487      2.00000
    285      -0.8354      2.00000
    286      -0.8133      2.00000
    287      -0.7990      2.00000
    288      -0.7917      2.00000
    289      -0.7827      2.00000
    290      -0.7778      2.00000
    291      -0.7593      2.00000
    292      -0.6786      2.00000
    293      -0.6714      2.00000
    294      -0.6181      2.00000
    295      -0.6122      2.00000
    296      -0.5977      2.00000
    297      -0.5803      2.00000
    298      -0.5673      2.00000
    299      -0.5634      2.00000
    300      -0.5566      2.00000
    301      -0.5479      2.00000
    302      -0.5404      2.00000
    303      -0.5307      2.00000
    304      -0.4937      2.00000
    305      -0.4920      2.00000
    306      -0.4786      2.00000
    307      -0.4714      2.00000
    308      -0.4652      2.00000
    309      -0.4561      2.00000
    310      -0.4509      2.00000
    311      -0.4357      2.00000
    312      -0.4232      2.00000
    313      -0.4092      2.00000
    314      -0.3982      2.00000
    315      -0.3925      2.00000
    316      -0.3517      2.00000
    317      -0.3462      2.00000
    318      -0.3314      2.00000
    319      -0.3214      2.00000
    320      -0.3130      2.00000
    321      -0.3094      2.00000
    322      -0.2936      2.00000
    323      -0.2725      2.00000
    324      -0.2518      2.00000
    325      -0.2503      2.00000
    326      -0.2450      2.00000
    327      -0.2165      2.00000
    328      -0.1916      2.00000
    329      -0.1897      2.00000
    330      -0.1512      2.00000
    331      -0.1037      2.00000
    332      -0.0888      2.00000
    333      -0.0499      2.00000
    334      -0.0481      2.00000
    335      -0.0422      2.00000
    336      -0.0302      2.00000
    337       0.0367      2.00000
    338       0.0414      2.00000
    339       0.0749      2.00000
    340       0.0908      2.00000
    341       0.1016      2.00000
    342       0.1123      2.00000
    343       0.1474      2.00000
    344       0.1546      2.00000
    345       0.1651      2.00000
    346       0.1728      2.00000
    347       0.1777      2.00000
    348       0.1837      2.00000
    349       0.2126      2.00000
    350       0.2166      2.00000
    351       0.2263      2.00000
    352       0.2350      2.00000
    353       0.2737      2.00000
    354       0.3116      2.00000
    355       0.3156      2.00000
    356       0.3354      2.00000
    357       0.3402      2.00000
    358       0.4192      2.00000
    359       0.4303      2.00000
    360       0.4636      2.00000
    361       0.4835      2.00000
    362       0.4950      2.00000
    363       0.5008      2.00000
    364       0.5096      2.00000
    365       0.5179      2.00000
    366       0.5636      2.00000
    367       0.8733      2.00000
    368       0.9037      2.00000
    369       0.9114      2.00000
    370       0.9205      2.00000
    371       0.9254      2.00000
    372       0.9577      2.00000
    373       0.9972      2.00000
    374       1.0356      2.00000
    375       1.0523      2.00000
    376       1.0880      2.00000
    377       1.1003      2.00000
    378       1.1088      2.00000
    379       1.1243      2.00000
    380       1.1413      2.00000
    381       1.1460      2.00000
    382       1.1637      2.00000
    383       1.1821      2.00000
    384       1.1954      2.00000
    385       1.2007      2.00000
    386       1.2127      2.00000
    387       1.2227      2.00000
    388       1.2321      2.00000
    389       1.2511      2.00000
    390       1.2555      2.00000
    391       1.2630      2.00000
    392       1.2733      2.00000
    393       1.2896      2.00000
    394       1.2923      2.00000
    395       1.3055      2.00000
    396       1.3193      2.00000
    397       1.3358      2.00000
    398       1.3412      2.00000
    399       1.3560      2.00000
    400       1.3617      2.00000
    401       1.3728      2.00000
    402       1.3876      2.00000
    403       1.4061      2.00000
    404       1.4098      2.00000
    405       1.4392      2.00000
    406       1.4457      2.00000
    407       1.4613      2.00000
    408       1.4688      2.00000
    409       1.4822      2.00000
    410       1.4986      2.00000
    411       1.5062      2.00000
    412       1.5172      2.00000
    413       1.5449      2.00000
    414       1.5489      2.00000
    415       1.5621      2.00000
    416       1.5767      2.00000
    417       1.5803      2.00000
    418       1.5848      2.00000
    419       1.5925      2.00000
    420       1.6042      2.00000
    421       1.6110      2.00000
    422       1.6285      2.00000
    423       1.6381      2.00000
    424       1.6679      2.00000
    425       1.6735      2.00000
    426       1.7402      2.00000
    427       1.7689      2.00000
    428       1.7755      2.00000
    429       1.7888      2.00000
    430       1.7990      2.00000
    431       1.8068      2.00000
    432       1.8196      2.00000
    433       7.6579      0.00000
    434       8.0761      0.00000
    435       8.1049      0.00000
    436       8.1602      0.00000
    437       8.2651      0.00000
    438       8.4064      0.00000
    439       8.4349      0.00000
    440       8.4529      0.00000
    441       8.4655      0.00000
    442       8.4834      0.00000
    443       8.5149      0.00000
    444       8.5622      0.00000
    445       8.5677      0.00000
    446       8.6159      0.00000
    447       8.6372      0.00000
    448       8.6525      0.00000
    449       8.6996      0.00000
    450       8.7443      0.00000
    451       8.7774      0.00000
    452       8.7834      0.00000
    453       8.8127      0.00000
    454       8.8332      0.00000
    455       8.8599      0.00000
    456       8.8660      0.00000
    457       8.8830      0.00000
    458       8.9126      0.00000
    459       8.9299      0.00000
    460       8.9381      0.00000
    461       8.9721      0.00000
    462       8.9832      0.00000
    463       8.9877      0.00000
    464       9.0118      0.00000
    465       9.0231      0.00000
    466       9.0558      0.00000
    467       9.0819      0.00000
    468       9.0940      0.00000
    469       9.1242      0.00000
    470       9.1326      0.00000
    471       9.1427      0.00000
    472       9.1626      0.00000
    473       9.1718      0.00000
    474       9.1790      0.00000
    475       9.2073      0.00000
    476       9.2349      0.00000
    477       9.2391      0.00000
    478       9.2518      0.00000
    479       9.2620      0.00000
    480       9.2743      0.00000
    481       9.3009      0.00000
    482       9.3070      0.00000
    483       9.3187      0.00000
    484       9.3348      0.00000
    485       9.3420      0.00000
    486       9.3585      0.00000
    487       9.3593      0.00000
    488       9.3823      0.00000
    489       9.3883      0.00000
    490       9.3972      0.00000
    491       9.4039      0.00000
    492       9.4108      0.00000
    493       9.4276      0.00000
    494       9.4291      0.00000
    495       9.4415      0.00000
    496       9.4509      0.00000
    497       9.4565      0.00000
    498       9.4665      0.00000
    499       9.4825      0.00000
    500       9.4864      0.00000
    501       9.5010      0.00000
    502       9.5162      0.00000
    503       9.5303      0.00000
    504       9.5396      0.00000
    505       9.5567      0.00000
    506       9.5696      0.00000
    507       9.5972      0.00000
    508       9.6168      0.00000
    509       9.6397      0.00000
    510       9.6607      0.00000
    511       9.6756      0.00000
    512       9.6774      0.00000
    513       9.7088      0.00000
    514       9.7240      0.00000
    515       9.7443      0.00000
    516       9.7525      0.00000
    517       9.7664      0.00000
    518       9.7984      0.00000
    519       9.8068      0.00000
    520       9.8261      0.00000
    521       9.8311      0.00000
    522       9.8660      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0863      2.00000
      2     -36.0649      2.00000
      3     -36.0291      2.00000
      4     -35.9924      2.00000
      5     -35.9876      2.00000
      6     -35.9784      2.00000
      7     -35.9719      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9554      2.00000
     11     -35.9429      2.00000
     12     -35.8990      2.00000
     13     -35.8644      2.00000
     14     -35.8243      2.00000
     15     -35.7970      2.00000
     16     -35.7702      2.00000
     17     -35.7635      2.00000
     18     -35.7495      2.00000
     19     -35.7396      2.00000
     20     -35.7393      2.00000
     21     -35.7362      2.00000
     22     -35.7351      2.00000
     23     -35.7343      2.00000
     24     -35.7312      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7259      2.00000
     28     -35.7232      2.00000
     29     -35.7181      2.00000
     30     -35.7160      2.00000
     31     -18.3296      2.00000
     32     -18.3059      2.00000
     33     -18.3004      2.00000
     34     -18.2905      2.00000
     35     -18.2837      2.00000
     36     -18.2763      2.00000
     37     -18.2391      2.00000
     38     -18.2348      2.00000
     39     -18.2266      2.00000
     40     -18.2230      2.00000
     41     -18.2192      2.00000
     42     -18.2065      2.00000
     43     -18.1701      2.00000
     44     -18.1651      2.00000
     45     -18.1260      2.00000
     46     -18.1246      2.00000
     47     -18.1219      2.00000
     48     -18.0291      2.00000
     49     -17.4182      2.00000
     50     -17.4007      2.00000
     51     -17.3685      2.00000
     52     -17.3663      2.00000
     53     -17.3508      2.00000
     54     -17.3467      2.00000
     55     -17.2570      2.00000
     56     -17.2498      2.00000
     57     -17.2438      2.00000
     58     -17.2252      2.00000
     59     -17.2236      2.00000
     60     -17.2186      2.00000
     61     -17.2107      2.00000
     62     -17.1998      2.00000
     63     -17.1952      2.00000
     64     -17.1790      2.00000
     65     -17.1753      2.00000
     66     -17.1612      2.00000
     67     -17.1544      2.00000
     68     -17.1482      2.00000
     69     -17.1431      2.00000
     70     -17.1377      2.00000
     71     -17.1282      2.00000
     72     -17.1162      2.00000
     73     -17.1155      2.00000
     74     -17.1103      2.00000
     75     -17.1059      2.00000
     76     -17.0863      2.00000
     77     -17.0768      2.00000
     78     -17.0668      2.00000
     79     -17.0572      2.00000
     80     -17.0524      2.00000
     81     -17.0510      2.00000
     82     -17.0476      2.00000
     83     -17.0354      2.00000
     84     -17.0310      2.00000
     85     -17.0189      2.00000
     86     -17.0094      2.00000
     87     -17.0073      2.00000
     88     -16.9932      2.00000
     89     -16.9882      2.00000
     90     -16.9732      2.00000
     91     -16.9577      2.00000
     92     -16.9522      2.00000
     93     -16.9393      2.00000
     94     -16.9388      2.00000
     95     -16.9307      2.00000
     96     -16.9180      2.00000
     97     -16.9111      2.00000
     98     -16.9067      2.00000
     99     -16.9019      2.00000
    100     -16.8962      2.00000
    101     -16.8911      2.00000
    102     -16.8885      2.00000
    103     -16.8854      2.00000
    104     -16.8783      2.00000
    105     -16.8732      2.00000
    106     -16.8719      2.00000
    107     -16.8673      2.00000
    108     -16.8583      2.00000
    109     -16.8552      2.00000
    110     -16.8523      2.00000
    111     -16.8491      2.00000
    112     -16.8421      2.00000
    113     -16.8363      2.00000
    114     -16.8294      2.00000
    115     -16.8206      2.00000
    116     -16.8051      2.00000
    117     -16.8019      2.00000
    118     -16.7928      2.00000
    119     -16.7875      2.00000
    120     -16.7829      2.00000
    121     -16.7788      2.00000
    122     -16.7571      2.00000
    123     -16.7293      2.00000
    124     -16.7272      2.00000
    125     -16.7123      2.00000
    126     -16.7102      2.00000
    127     -16.6928      2.00000
    128     -16.6725      2.00000
    129     -16.6700      2.00000
    130     -16.6608      2.00000
    131     -16.6453      2.00000
    132     -16.6375      2.00000
    133     -16.6269      2.00000
    134     -16.6228      2.00000
    135     -16.6193      2.00000
    136     -16.6191      2.00000
    137     -16.6034      2.00000
    138     -16.5997      2.00000
    139     -15.5216      2.00000
    140     -15.4860      2.00000
    141     -15.4391      2.00000
    142     -15.4270      2.00000
    143     -15.4182      2.00000
    144     -15.4138      2.00000
    145     -15.3921      2.00000
    146     -15.3846      2.00000
    147     -15.3717      2.00000
    148     -15.3555      2.00000
    149     -15.3535      2.00000
    150     -15.3442      2.00000
    151     -15.3373      2.00000
    152     -15.3190      2.00000
    153     -15.3087      2.00000
    154     -15.3081      2.00000
    155     -15.3017      2.00000
    156     -15.2991      2.00000
    157     -15.2628      2.00000
    158     -15.2599      2.00000
    159     -15.2560      2.00000
    160     -15.2452      2.00000
    161     -15.2136      2.00000
    162     -15.2121      2.00000
    163     -15.2098      2.00000
    164     -15.2071      2.00000
    165     -15.2014      2.00000
    166     -15.1957      2.00000
    167     -15.1768      2.00000
    168     -15.1754      2.00000
    169     -15.1690      2.00000
    170     -15.1585      2.00000
    171     -15.1281      2.00000
    172     -15.1271      2.00000
    173     -15.1167      2.00000
    174     -15.1104      2.00000
    175     -15.1041      2.00000
    176     -15.0963      2.00000
    177     -15.0921      2.00000
    178     -15.0838      2.00000
    179     -15.0722      2.00000
    180     -15.0709      2.00000
    181     -15.0658      2.00000
    182     -15.0605      2.00000
    183     -15.0528      2.00000
    184     -15.0472      2.00000
    185     -15.0426      2.00000
    186     -15.0396      2.00000
    187     -15.0372      2.00000
    188     -15.0032      2.00000
    189     -14.9992      2.00000
    190     -14.9744      2.00000
    191     -14.9535      2.00000
    192     -14.9477      2.00000
    193     -14.9053      2.00000
    194     -14.7871      2.00000
    195     -14.7758      2.00000
    196     -14.6684      2.00000
    197     -14.6365      2.00000
    198     -14.5897      2.00000
    199      -5.1945      2.00000
    200      -5.1260      2.00000
    201      -5.0848      2.00000
    202      -5.0795      2.00000
    203      -5.0097      2.00000
    204      -5.0019      2.00000
    205      -4.9957      2.00000
    206      -4.9304      2.00000
    207      -4.9263      2.00000
    208      -4.9208      2.00000
    209      -4.9107      2.00000
    210      -4.9057      2.00000
    211      -4.8561      2.00000
    212      -4.8475      2.00000
    213      -4.8226      2.00000
    214      -4.7880      2.00000
    215      -4.7854      2.00000
    216      -4.7370      2.00000
    217      -3.3417      2.00000
    218      -3.2900      2.00000
    219      -3.2473      2.00000
    220      -3.2200      2.00000
    221      -3.1985      2.00000
    222      -3.1953      2.00000
    223      -3.1706      2.00000
    224      -3.0046      2.00000
    225      -2.9835      2.00000
    226      -2.9744      2.00000
    227      -2.9688      2.00000
    228      -2.9578      2.00000
    229      -2.9551      2.00000
    230      -2.9331      2.00000
    231      -2.8987      2.00000
    232      -2.8919      2.00000
    233      -2.8767      2.00000
    234      -2.8692      2.00000
    235      -2.8622      2.00000
    236      -2.8550      2.00000
    237      -2.8467      2.00000
    238      -2.8261      2.00000
    239      -2.8180      2.00000
    240      -2.8015      2.00000
    241      -2.7943      2.00000
    242      -2.7834      2.00000
    243      -2.7339      2.00000
    244      -2.6849      2.00000
    245      -2.6588      2.00000
    246      -2.6464      2.00000
    247      -2.6405      2.00000
    248      -2.6182      2.00000
    249      -2.6120      2.00000
    250      -2.6064      2.00000
    251      -2.5881      2.00000
    252      -2.5750      2.00000
    253      -2.5619      2.00000
    254      -2.5402      2.00000
    255      -2.4960      2.00000
    256      -2.4805      2.00000
    257      -2.4699      2.00000
    258      -2.4531      2.00000
    259      -2.4454      2.00000
    260      -2.4303      2.00000
    261      -2.4238      2.00000
    262      -2.4177      2.00000
    263      -2.3957      2.00000
    264      -2.3845      2.00000
    265      -2.3690      2.00000
    266      -2.3517      2.00000
    267      -2.3448      2.00000
    268      -2.3311      2.00000
    269      -2.3265      2.00000
    270      -2.3232      2.00000
    271      -2.2823      2.00000
    272      -2.2735      2.00000
    273      -2.2137      2.00000
    274      -2.0398      2.00000
    275      -1.8997      2.00000
    276      -1.7218      2.00000
    277      -1.0617      2.00000
    278      -1.0033      2.00000
    279      -0.9927      2.00000
    280      -0.9830      2.00000
    281      -0.9774      2.00000
    282      -0.9707      2.00000
    283      -0.9534      2.00000
    284      -0.8430      2.00000
    285      -0.8342      2.00000
    286      -0.8228      2.00000
    287      -0.7975      2.00000
    288      -0.7925      2.00000
    289      -0.7775      2.00000
    290      -0.7731      2.00000
    291      -0.7479      2.00000
    292      -0.6908      2.00000
    293      -0.6683      2.00000
    294      -0.6222      2.00000
    295      -0.6135      2.00000
    296      -0.5961      2.00000
    297      -0.5737      2.00000
    298      -0.5704      2.00000
    299      -0.5614      2.00000
    300      -0.5547      2.00000
    301      -0.5503      2.00000
    302      -0.5331      2.00000
    303      -0.5309      2.00000
    304      -0.4942      2.00000
    305      -0.4867      2.00000
    306      -0.4772      2.00000
    307      -0.4733      2.00000
    308      -0.4728      2.00000
    309      -0.4538      2.00000
    310      -0.4450      2.00000
    311      -0.4387      2.00000
    312      -0.4285      2.00000
    313      -0.4083      2.00000
    314      -0.4003      2.00000
    315      -0.3944      2.00000
    316      -0.3508      2.00000
    317      -0.3429      2.00000
    318      -0.3304      2.00000
    319      -0.3222      2.00000
    320      -0.3164      2.00000
    321      -0.3049      2.00000
    322      -0.2995      2.00000
    323      -0.2846      2.00000
    324      -0.2516      2.00000
    325      -0.2472      2.00000
    326      -0.2435      2.00000
    327      -0.2126      2.00000
    328      -0.1984      2.00000
    329      -0.1945      2.00000
    330      -0.1550      2.00000
    331      -0.1024      2.00000
    332      -0.0915      2.00000
    333      -0.0506      2.00000
    334      -0.0463      2.00000
    335      -0.0408      2.00000
    336      -0.0326      2.00000
    337       0.0259      2.00000
    338       0.0520      2.00000
    339       0.0599      2.00000
    340       0.0983      2.00000
    341       0.1101      2.00000
    342       0.1149      2.00000
    343       0.1483      2.00000
    344       0.1536      2.00000
    345       0.1639      2.00000
    346       0.1673      2.00000
    347       0.1755      2.00000
    348       0.1895      2.00000
    349       0.2110      2.00000
    350       0.2145      2.00000
    351       0.2216      2.00000
    352       0.2312      2.00000
    353       0.2693      2.00000
    354       0.3094      2.00000
    355       0.3188      2.00000
    356       0.3356      2.00000
    357       0.3375      2.00000
    358       0.4225      2.00000
    359       0.4296      2.00000
    360       0.4556      2.00000
    361       0.4854      2.00000
    362       0.4880      2.00000
    363       0.5039      2.00000
    364       0.5091      2.00000
    365       0.5193      2.00000
    366       0.5644      2.00000
    367       0.8347      2.00000
    368       0.8825      2.00000
    369       0.9138      2.00000
    370       0.9345      2.00000
    371       0.9439      2.00000
    372       0.9645      2.00000
    373       0.9995      2.00000
    374       1.0422      2.00000
    375       1.0512      2.00000
    376       1.0899      2.00000
    377       1.0936      2.00000
    378       1.1009      2.00000
    379       1.1358      2.00000
    380       1.1403      2.00000
    381       1.1592      2.00000
    382       1.1790      2.00000
    383       1.1823      2.00000
    384       1.1922      2.00000
    385       1.1947      2.00000
    386       1.2074      2.00000
    387       1.2218      2.00000
    388       1.2351      2.00000
    389       1.2433      2.00000
    390       1.2581      2.00000
    391       1.2625      2.00000
    392       1.2706      2.00000
    393       1.2862      2.00000
    394       1.2930      2.00000
    395       1.3016      2.00000
    396       1.3213      2.00000
    397       1.3420      2.00000
    398       1.3473      2.00000
    399       1.3517      2.00000
    400       1.3624      2.00000
    401       1.3804      2.00000
    402       1.3889      2.00000
    403       1.4102      2.00000
    404       1.4159      2.00000
    405       1.4393      2.00000
    406       1.4482      2.00000
    407       1.4677      2.00000
    408       1.4782      2.00000
    409       1.4854      2.00000
    410       1.4909      2.00000
    411       1.5061      2.00000
    412       1.5262      2.00000
    413       1.5387      2.00000
    414       1.5455      2.00000
    415       1.5523      2.00000
    416       1.5650      2.00000
    417       1.5774      2.00000
    418       1.5896      2.00000
    419       1.5929      2.00000
    420       1.6075      2.00000
    421       1.6123      2.00000
    422       1.6277      2.00000
    423       1.6345      2.00000
    424       1.6626      2.00000
    425       1.6715      2.00000
    426       1.7390      2.00000
    427       1.7681      2.00000
    428       1.7751      2.00000
    429       1.7924      2.00000
    430       1.7988      2.00000
    431       1.8014      2.00000
    432       1.8217      2.00000
    433       7.6666      0.00000
    434       8.0878      0.00000
    435       8.1177      0.00000
    436       8.1592      0.00000
    437       8.2612      0.00000
    438       8.4122      0.00000
    439       8.4365      0.00000
    440       8.4626      0.00000
    441       8.4717      0.00000
    442       8.4830      0.00000
    443       8.5068      0.00000
    444       8.5556      0.00000
    445       8.5626      0.00000
    446       8.6085      0.00000
    447       8.6269      0.00000
    448       8.6617      0.00000
    449       8.6703      0.00000
    450       8.7510      0.00000
    451       8.7665      0.00000
    452       8.7967      0.00000
    453       8.8312      0.00000
    454       8.8561      0.00000
    455       8.8705      0.00000
    456       8.8786      0.00000
    457       8.8875      0.00000
    458       8.8995      0.00000
    459       8.9193      0.00000
    460       8.9333      0.00000
    461       8.9484      0.00000
    462       8.9775      0.00000
    463       8.9906      0.00000
    464       8.9944      0.00000
    465       9.0169      0.00000
    466       9.0639      0.00000
    467       9.0761      0.00000
    468       9.0919      0.00000
    469       9.1251      0.00000
    470       9.1325      0.00000
    471       9.1419      0.00000
    472       9.1577      0.00000
    473       9.1741      0.00000
    474       9.1859      0.00000
    475       9.2053      0.00000
    476       9.2180      0.00000
    477       9.2401      0.00000
    478       9.2471      0.00000
    479       9.2676      0.00000
    480       9.2828      0.00000
    481       9.2906      0.00000
    482       9.3129      0.00000
    483       9.3292      0.00000
    484       9.3441      0.00000
    485       9.3542      0.00000
    486       9.3599      0.00000
    487       9.3636      0.00000
    488       9.3798      0.00000
    489       9.3827      0.00000
    490       9.3956      0.00000
    491       9.4104      0.00000
    492       9.4156      0.00000
    493       9.4259      0.00000
    494       9.4359      0.00000
    495       9.4454      0.00000
    496       9.4569      0.00000
    497       9.4609      0.00000
    498       9.4698      0.00000
    499       9.4718      0.00000
    500       9.4839      0.00000
    501       9.4981      0.00000
    502       9.5063      0.00000
    503       9.5111      0.00000
    504       9.5437      0.00000
    505       9.5662      0.00000
    506       9.5751      0.00000
    507       9.5887      0.00000
    508       9.6023      0.00000
    509       9.6408      0.00000
    510       9.6502      0.00000
    511       9.6674      0.00000
    512       9.6924      0.00000
    513       9.7155      0.00000
    514       9.7168      0.00000
    515       9.7413      0.00000
    516       9.7470      0.00000
    517       9.7599      0.00000
    518       9.7847      0.00000
    519       9.8176      0.00000
    520       9.8337      0.00000
    521       9.8392      0.00000
    522       9.8546      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.336
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.049  -0.062  -0.026   0.065  10.336   0.034  -0.087 -12.291
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.096   0.255   0.148  -0.042   0.112   0.065
  0.521   0.137  -0.090   0.239   0.137  -0.023   0.062   0.036
 -0.096  -0.090   2.214  -0.047  -0.038   0.267  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.148   0.137  -0.038   0.103   2.248  -0.028   0.073   0.294
 -0.042  -0.023   0.267  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.24002-16858.64633-15861.53099    21.41457   -30.68888    41.61207
  Hartree  5620.45996  5605.40535  6058.11230    10.71670   -18.50442     5.55521
  E(xc)   -4053.08294 -4053.23809 -4048.51961     0.06790    -0.02328     0.26870
  Local   -2051.94119 -2013.76692 -3380.89547   -31.11863    49.24466   -30.45769
  n-local -2179.98355 -2180.93454 -2195.74153    -0.12830    -0.29144    -0.72001
  augment  1163.81436  1164.40397  1164.28951    -0.00318     0.03273    -0.98699
  Kinetic 15122.82815 15133.77746 15059.41027    -0.40850     0.26668   -15.33693
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.18411   -44.03798   -45.91440     0.54057     0.03606    -0.06565
  in kB     -46.14007   -43.06356   -44.89845     0.52861     0.03526    -0.06420
  external pressure =      -44.70 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
 -----------------------------------------------------------------------------------------------
   0.878E+02 0.404E+01 0.104E+03   -.104E+03 0.641E+01 -.132E+03   0.158E+02 -.104E+02 0.274E+02   -.476E-04 0.190E-03 0.360E-04
   0.809E+02 -.166E+01 0.948E+02   -.957E+02 0.128E+02 -.123E+03   0.147E+02 -.112E+02 0.281E+02   0.477E-03 0.890E-05 -.441E-03
   0.898E+02 0.492E+01 0.111E+03   -.107E+03 0.477E+01 -.139E+03   0.167E+02 -.969E+01 0.273E+02   0.143E-03 -.864E-04 -.419E-04
   -.861E+02 -.435E+01 -.113E+03   0.101E+03 -.632E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   0.373E-03 0.272E-03 -.162E-03
   -.822E+02 0.213E+01 -.942E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.128E-03 -.606E-04 -.149E-03
   -.839E+02 0.288E+00 -.993E+02   0.993E+02 -.112E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.263E-03 -.106E-03 -.284E-03
   -.467E+02 0.775E+02 0.106E+03   0.473E+02 -.975E+02 -.133E+03   -.502E+00 0.200E+02 0.270E+02   0.129E-02 -.459E-03 0.338E-03
   -.388E+02 0.741E+02 0.866E+02   0.364E+02 -.933E+02 -.114E+03   0.238E+01 0.192E+02 0.273E+02   -.450E-04 -.285E-03 -.323E-04
   -.489E+02 0.768E+02 0.110E+03   0.491E+02 -.964E+02 -.138E+03   -.208E+00 0.197E+02 0.271E+02   0.453E-03 -.692E-04 0.164E-03
   0.451E+02 -.784E+02 -.115E+03   -.463E+02 0.986E+02 0.142E+03   0.115E+01 -.202E+02 -.270E+02   0.106E-03 0.216E-03 -.101E-03
   0.391E+02 -.743E+02 -.935E+02   -.369E+02 0.933E+02 0.121E+03   -.221E+01 -.190E+02 -.277E+02   -.122E-03 0.380E-03 -.157E-03
   0.421E+02 -.755E+02 -.952E+02   -.405E+02 0.950E+02 0.122E+03   -.157E+01 -.195E+02 -.271E+02   -.459E-03 0.375E-03 -.471E-03
   -.398E+02 -.791E+02 0.106E+03   0.564E+02 0.892E+02 -.133E+03   -.165E+02 -.101E+02 0.272E+02   -.339E-03 0.145E-02 0.403E-03
   -.433E+02 -.692E+02 0.839E+02   0.608E+02 0.765E+02 -.111E+03   -.175E+02 -.735E+01 0.272E+02   -.806E-04 0.335E-03 0.648E-04
   -.406E+02 -.801E+02 0.111E+03   0.573E+02 0.900E+02 -.138E+03   -.167E+02 -.989E+01 0.272E+02   -.122E-03 0.418E-03 0.255E-03
   0.384E+02 0.797E+02 -.115E+03   -.547E+02 -.902E+02 0.142E+03   0.163E+02 0.106E+02 -.272E+02   0.511E-04 -.321E-03 -.182E-03
   0.429E+02 0.702E+02 -.940E+02   -.602E+02 -.777E+02 0.122E+03   0.173E+02 0.748E+01 -.278E+02   0.250E-03 -.504E-03 -.170E-03
   0.430E+02 0.733E+02 -.945E+02   -.603E+02 -.816E+02 0.122E+03   0.174E+02 0.827E+01 -.272E+02   -.703E-06 -.652E-03 -.534E-03
   -.852E+02 0.215E+01 0.951E+02   0.103E+03 -.117E+02 -.121E+03   -.181E+02 0.956E+01 0.261E+02   0.147E-03 0.959E-04 0.163E-03
   -.106E+03 -.773E+01 0.102E+03   0.125E+03 -.847E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.326E-03 0.168E-03 0.214E-03
   -.977E+02 -.542E+01 0.105E+03   0.116E+03 -.318E+01 -.132E+03   -.187E+02 0.860E+01 0.265E+02   -.408E-03 -.447E-03 -.323E-03
   0.870E+02 -.401E-01 -.104E+03   -.105E+03 0.975E+01 0.130E+03   0.179E+02 -.971E+01 -.264E+02   0.942E-03 0.877E-03 0.236E-03
   0.106E+03 0.842E+01 -.107E+03   -.126E+03 -.297E+00 0.133E+03   0.192E+02 -.813E+01 -.263E+02   -.651E-03 -.640E-03 -.144E-03
   0.909E+02 0.146E+01 -.957E+02   -.108E+03 0.874E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.169E-03 0.108E-04 0.252E-03
   0.430E+02 -.735E+02 0.958E+02   -.424E+02 0.925E+02 -.124E+03   -.581E+00 -.190E+02 0.278E+02   0.582E-04 -.125E-03 -.806E-04
   0.593E+02 -.865E+02 0.104E+03   -.611E+02 0.107E+03 -.130E+03   0.179E+01 -.203E+02 0.266E+02   0.657E-03 -.360E-03 0.153E-04
   0.534E+02 -.804E+02 0.105E+03   -.545E+02 0.100E+03 -.132E+03   0.107E+01 -.199E+02 0.268E+02   0.355E-03 -.117E-03 -.250E-04
   -.452E+02 0.737E+02 -.102E+03   0.450E+02 -.930E+02 0.130E+03   0.175E+00 0.193E+02 -.276E+02   -.923E-03 0.865E-03 0.487E-03
   -.596E+02 0.865E+02 -.106E+03   0.611E+02 -.107E+03 0.133E+03   -.159E+01 0.202E+02 -.266E+02   -.424E-03 0.341E-03 0.412E-03
   -.468E+02 0.766E+02 -.966E+02   0.464E+02 -.962E+02 0.124E+03   0.443E+00 0.196E+02 -.273E+02   -.349E-03 0.307E-03 0.215E-03
   0.429E+02 0.781E+02 0.950E+02   -.603E+02 -.876E+02 -.122E+03   0.174E+02 0.953E+01 0.274E+02   0.554E-04 0.386E-03 -.357E-03
   0.456E+02 0.961E+02 0.104E+03   -.624E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.265E-03 0.599E-03 -.961E-05
   0.439E+02 0.877E+02 0.105E+03   -.610E+02 -.989E+02 -.131E+03   0.170E+02 0.111E+02 0.266E+02   -.180E-03 0.526E-03 -.102E-03
   -.425E+02 -.784E+02 -.101E+03   0.599E+02 0.881E+02 0.128E+03   -.174E+02 -.974E+01 -.272E+02   -.672E-05 -.122E-02 0.371E-03
   -.459E+02 -.971E+02 -.106E+03   0.630E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   0.200E-03 -.797E-03 0.549E-03
   -.437E+02 -.796E+02 -.965E+02   0.611E+02 0.890E+02 0.124E+03   -.174E+02 -.948E+01 -.272E+02   -.848E-05 -.593E-03 0.369E-03
   -.615E+02 -.282E+02 0.389E+01   0.869E+02 0.480E+02 -.449E+01   -.254E+02 -.198E+02 0.605E+00   -.237E-03 0.411E-03 -.161E-03
   -.659E+02 -.244E+02 -.931E+00   0.920E+02 0.433E+02 -.407E+00   -.261E+02 -.189E+02 0.134E+01   0.127E-03 -.559E-04 0.715E-05
   -.634E+02 -.254E+02 0.101E+02   0.890E+02 0.448E+02 -.105E+02   -.257E+02 -.194E+02 0.455E+00   -.113E-03 0.865E-04 0.182E-03
   0.585E+02 0.312E+02 -.116E+02   -.838E+02 -.514E+02 0.120E+02   0.252E+02 0.202E+02 -.433E+00   -.245E-04 0.499E-04 -.213E-04
   0.642E+02 0.218E+02 0.127E+01   -.899E+02 -.407E+02 -.322E+00   0.258E+02 0.189E+02 -.943E+00   -.390E-04 0.550E-04 0.193E-03
   0.643E+02 0.262E+02 -.336E+00   -.902E+02 -.456E+02 0.115E+01   0.259E+02 0.194E+02 -.812E+00   -.295E-03 0.331E-03 -.856E-04
   0.562E+02 -.446E+02 -.147E+01   -.860E+02 0.569E+02 0.150E+01   0.298E+02 -.123E+02 -.336E-01   -.251E-04 -.949E-04 0.351E-03
   0.515E+02 -.432E+02 -.925E+01   -.807E+02 0.562E+02 0.862E+01   0.293E+02 -.130E+02 0.636E+00   0.440E-04 0.732E-04 0.319E-03
   0.542E+02 -.429E+02 0.787E+01   -.839E+02 0.554E+02 -.805E+01   0.297E+02 -.126E+02 0.178E+00   -.645E-04 -.218E-03 0.268E-03
   -.560E+02 0.460E+02 -.842E+01   0.860E+02 -.581E+02 0.841E+01   -.300E+02 0.121E+02 0.633E-02   -.293E-04 0.333E-04 -.411E-03
   -.513E+02 0.461E+02 0.468E+01   0.805E+02 -.590E+02 -.410E+01   -.293E+02 0.129E+02 -.584E+00   0.554E-04 0.871E-04 -.148E-03
   -.533E+02 0.412E+02 0.505E+01   0.830E+02 -.539E+02 -.475E+01   -.297E+02 0.127E+02 -.302E+00   -.677E-04 -.250E-03 -.249E-03
   0.550E+01 0.664E+02 0.215E+00   -.171E+01 -.984E+02 -.604E+00   -.379E+01 0.321E+02 0.391E+00   -.235E-03 -.219E-04 0.130E-03
   0.155E+02 0.677E+02 -.800E+01   -.119E+02 -.993E+02 0.755E+01   -.358E+01 0.316E+02 0.446E+00   0.211E-03 0.146E-04 0.539E-04
   0.848E+01 0.671E+02 0.803E+01   -.447E+01 -.991E+02 -.832E+01   -.401E+01 0.320E+02 0.289E+00   0.224E-03 0.261E-04 0.715E-04
   -.369E+01 -.657E+02 -.900E+01   -.498E-01 0.979E+02 0.948E+01   0.374E+01 -.321E+02 -.477E+00   -.370E-03 -.165E-03 -.205E-04
   -.122E+02 -.659E+02 0.398E+01   0.868E+01 0.977E+02 -.322E+01   0.350E+01 -.318E+02 -.765E+00   0.253E-03 0.947E-04 -.913E-05
   -.112E+02 -.681E+02 0.419E+01   0.718E+01 0.100E+03 -.384E+01   0.400E+01 -.319E+02 -.356E+00   0.164E-03 0.140E-03 -.625E-04
   -.872E+02 0.140E+02 -.847E+01   0.116E+03 0.643E+00 0.985E+01   -.285E+02 -.146E+02 -.139E+01   -.708E-04 0.427E-04 -.770E-03
   -.858E+02 0.113E+02 -.208E+02   0.114E+03 0.340E+01 0.236E+02   -.285E+02 -.147E+02 -.275E+01   -.337E-04 0.558E-04 0.451E-03
   -.849E+02 0.120E+02 0.422E+01   0.113E+03 0.298E+01 -.396E+01   -.283E+02 -.149E+02 -.253E+00   -.588E-04 0.491E-04 -.182E-03
   0.894E+02 -.153E+02 0.285E+01   -.118E+03 0.967E+00 -.490E+01   0.287E+02 0.143E+02 0.205E+01   0.426E-04 -.347E-03 0.143E-03
   0.884E+02 -.125E+02 0.148E+02   -.117E+03 -.213E+01 -.171E+02   0.287E+02 0.146E+02 0.227E+01   0.363E-04 0.611E-04 -.114E-03
   0.845E+02 -.109E+02 0.136E+02   -.113E+03 -.411E+01 -.154E+02   0.283E+02 0.150E+02 0.189E+01   -.313E-03 0.161E-03 0.317E-03
   0.344E+02 -.751E+02 0.561E+01   -.617E+02 0.916E+02 -.625E+01   0.273E+02 -.165E+02 0.626E+00   -.124E-03 -.276E-04 -.123E-02
   0.323E+02 -.837E+02 -.130E+02   -.594E+02 0.101E+03 0.147E+02   0.271E+02 -.177E+02 -.169E+01   0.114E-04 0.149E-03 -.258E-03
   0.326E+02 -.790E+02 0.783E+01   -.597E+02 0.961E+02 -.806E+01   0.271E+02 -.170E+02 0.224E+00   -.672E-04 -.297E-04 -.529E-03
   -.351E+02 0.717E+02 -.171E+02   0.623E+02 -.879E+02 0.183E+02   -.273E+02 0.162E+02 -.121E+01   -.101E-03 -.261E-04 0.283E-03
   -.341E+02 0.825E+02 0.116E+02   0.611E+02 -.100E+03 -.135E+02   -.270E+02 0.176E+02 0.188E+01   0.117E-03 0.412E-05 0.695E-03
   -.322E+02 0.810E+02 0.672E+01   0.594E+02 -.983E+02 -.764E+01   -.272E+02 0.173E+02 0.926E+00   0.932E-04 0.639E-04 0.678E-03
   0.478E+02 0.668E+02 -.112E+01   -.486E+02 -.987E+02 0.103E+01   0.761E+00 0.319E+02 0.907E-01   0.816E-04 0.618E-04 -.164E-02
   0.561E+02 0.738E+02 -.153E+02   -.578E+02 -.106E+03 0.172E+02   0.177E+01 0.324E+02 -.197E+01   -.590E-04 0.458E-04 -.171E-03
   0.524E+02 0.677E+02 0.621E+01   -.536E+02 -.997E+02 -.619E+01   0.123E+01 0.319E+02 -.165E-01   0.438E-04 0.513E-04 -.463E-03
   -.437E+02 -.666E+02 -.584E+01   0.441E+02 0.983E+02 0.607E+01   -.428E+00 -.317E+02 -.227E+00   0.378E-04 0.411E-04 0.161E-03
   -.541E+02 -.710E+02 0.125E+02   0.557E+02 0.103E+03 -.145E+02   -.165E+01 -.322E+02 0.207E+01   0.564E-04 0.433E-04 0.404E-03
   -.539E+02 -.704E+02 0.962E+01   0.552E+02 0.103E+03 -.109E+02   -.132E+01 -.322E+02 0.128E+01   -.570E-04 -.175E-03 0.645E-03
   0.131E+02 0.113E+01 0.430E+02   -.222E+02 -.174E+01 -.750E+02   0.913E+01 0.607E+00 0.320E+02   -.543E-03 0.112E-03 0.155E-02
   -.285E+01 -.498E+00 -.510E+02   0.428E+01 0.620E+00 0.828E+02   -.143E+01 -.122E+00 -.319E+02   -.479E-04 -.929E-04 -.185E-03
   -.223E+00 -.994E-01 0.320E+02   0.102E+00 0.149E+00 -.649E+02   0.120E+00 -.496E-01 0.329E+02   0.149E-03 -.294E-05 0.137E-02
   -.299E+02 -.352E+01 -.426E+02   0.478E+02 0.481E+01 0.706E+02   -.180E+02 -.129E+01 -.280E+02   0.874E-03 -.263E-04 0.677E-03
   0.683E-01 0.694E-01 0.465E+02   -.195E+00 -.717E-01 -.789E+02   0.127E+00 0.175E-02 0.324E+02   0.401E-04 -.825E-04 -.142E-02
   0.128E+01 0.155E+00 0.372E+02   -.227E+01 -.232E+00 -.694E+02   0.991E+00 0.771E-01 0.322E+02   0.941E-04 -.110E-03 -.202E-02
   0.101E+03 0.490E+02 0.497E+01   -.993E+02 -.494E+02 -.507E+01   -.202E+01 0.342E+00 0.100E+00   0.345E-03 0.554E-04 -.108E-03
   0.108E+03 0.495E+02 -.243E+02   -.106E+03 -.506E+02 0.243E+02   -.187E+01 0.108E+01 0.325E-01   -.978E-04 0.488E-04 -.411E-04
   0.106E+03 0.494E+02 0.159E+02   -.104E+03 -.500E+02 -.157E+02   -.199E+01 0.616E+00 -.167E+00   0.798E-04 0.977E-04 0.271E-03
   -.957E+02 -.530E+02 -.188E+02   0.937E+02 0.529E+02 0.189E+02   0.200E+01 0.460E-01 -.128E+00   0.301E-04 0.122E-03 -.178E-03
   -.109E+03 -.525E+02 0.208E+02   0.107E+03 0.535E+02 -.206E+02   0.186E+01 -.100E+01 -.146E+00   -.758E-04 -.202E-03 0.109E-03
   -.106E+03 -.479E+02 0.107E+02   0.104E+03 0.487E+02 -.107E+02   0.193E+01 -.789E+00 -.383E-02   0.101E-03 -.396E-03 -.364E-03
   -.863E+02 0.690E+02 0.488E+01   0.859E+02 -.669E+02 -.492E+01   0.410E+00 -.206E+01 0.347E-01   0.112E-04 -.101E-03 0.271E-03
   -.100E+03 0.690E+02 -.283E+02   0.100E+03 -.669E+02 0.282E+02   0.451E-02 -.208E+01 0.975E-01   -.115E-03 0.423E-04 0.293E-03
   -.938E+02 0.684E+02 0.154E+02   0.934E+02 -.663E+02 -.153E+02   0.412E+00 -.205E+01 -.166E+00   -.153E-04 -.338E-04 0.431E-03
   0.875E+02 -.693E+02 -.211E+02   -.868E+02 0.672E+02 0.207E+02   -.652E+00 0.210E+01 0.331E+00   0.137E-03 -.993E-04 -.389E-03
   0.975E+02 -.705E+02 0.220E+02   -.974E+02 0.683E+02 -.219E+02   -.204E-01 0.216E+01 -.166E+00   0.229E-03 -.913E-04 -.106E-04
   0.974E+02 -.674E+02 0.130E+02   -.970E+02 0.654E+02 -.130E+02   -.326E+00 0.201E+01 -.496E-01   0.458E-04 0.382E-04 -.510E-03
   -.984E+01 -.112E+03 0.507E+01   0.844E+01 0.111E+03 -.534E+01   0.140E+01 0.149E+01 0.268E+00   0.232E-04 -.107E-03 0.239E-03
   -.135E+02 -.120E+03 -.265E+02   0.116E+02 0.118E+03 0.264E+02   0.186E+01 0.107E+01 0.128E+00   -.270E-04 -.317E-04 0.310E-03
   -.106E+02 -.117E+03 0.149E+02   0.905E+01 0.116E+03 -.148E+02   0.154E+01 0.142E+01 -.118E+00   -.636E-04 -.135E-03 0.440E-03
   0.720E+01 0.110E+03 -.178E+02   -.590E+01 -.108E+03 0.182E+02   -.130E+01 -.168E+01 -.342E+00   -.792E-04 -.210E-03 -.115E-03
   0.998E+01 0.121E+03 0.218E+02   -.815E+01 -.120E+03 -.216E+02   -.183E+01 -.112E+01 -.180E+00   -.126E-03 0.349E-04 -.126E-03
   0.118E+02 0.116E+03 0.123E+02   -.101E+02 -.115E+03 -.122E+02   -.163E+01 -.127E+01 -.936E-01   0.203E-03 0.242E-03 -.477E-03
   0.123E+02 0.544E+01 -.675E+02   -.120E+02 -.526E+01 0.677E+02   -.321E+00 -.179E+00 -.184E+00   0.186E-03 0.705E-04 0.285E-04
   -.925E+00 0.184E+00 -.336E+02   0.919E+00 -.169E+00 0.340E+02   0.837E-02 -.140E-01 -.454E+00   0.256E-04 -.450E-04 -.305E-04
   -.205E+01 -.688E+00 -.469E+02   0.203E+01 0.759E+00 0.472E+02   0.280E-01 -.696E-01 -.252E+00   -.599E-04 -.121E-03 -.391E-03
   0.320E+01 0.226E+01 0.288E+02   -.316E+01 -.241E+01 -.293E+02   -.424E-01 0.147E+00 0.466E+00   0.963E-04 0.307E-04 -.614E-04
   0.566E+00 -.242E+00 0.644E+02   -.563E+00 0.227E+00 -.645E+02   -.371E-02 0.129E-01 0.123E+00   -.767E-04 0.133E-03 -.217E-04
   -.681E+01 -.429E+01 0.550E+02   0.663E+01 0.419E+01 -.553E+02   0.186E+00 0.101E+00 0.277E+00   -.340E-03 0.143E-03 -.349E-03
   0.411E+01 0.696E+01 -.569E+02   -.402E+01 -.696E+01 0.571E+02   -.828E-01 0.228E-02 -.204E+00   -.186E-03 0.766E-04 -.324E-03
   0.109E+01 0.483E+01 -.503E+02   -.110E+01 -.479E+01 0.504E+02   0.162E-01 -.318E-01 -.253E-01   0.469E-04 -.271E-04 0.477E-03
   -.547E+00 0.120E+01 -.432E+02   0.537E+00 -.116E+01 0.434E+02   0.119E-01 -.429E-01 -.161E+00   -.988E-04 0.115E-03 0.227E-03
   -.667E+01 -.600E+01 0.425E+02   0.650E+01 0.605E+01 -.428E+02   0.171E+00 -.534E-01 0.256E+00   -.892E-04 0.272E-03 -.198E-03
   0.174E+01 -.124E+01 0.467E+02   -.170E+01 0.118E+01 -.467E+02   -.413E-01 0.532E-01 -.407E-01   0.665E-04 0.472E-04 0.455E-03
   -.162E+01 -.289E+01 0.595E+02   0.161E+01 0.288E+01 -.596E+02   0.150E-01 0.139E-01 0.160E+00   -.695E-04 -.143E-03 0.317E-03
   0.845E+01 0.406E+02 -.205E+01   -.937E+01 -.400E+02 0.203E+01   0.919E+00 -.604E+00 0.215E-01   -.165E-03 0.779E-06 0.335E-04
   0.971E+01 0.382E+02 -.839E+01   -.109E+02 -.374E+02 0.828E+01   0.117E+01 -.790E+00 0.108E+00   0.833E-04 -.453E-04 0.728E-04
   0.969E+01 0.410E+02 0.665E+01   -.108E+02 -.403E+02 -.648E+01   0.109E+01 -.678E+00 -.173E+00   -.581E-04 -.337E-05 0.175E-03
   -.724E+01 -.388E+02 -.381E+01   0.807E+01 0.383E+02 0.402E+01   -.824E+00 0.489E+00 -.208E+00   0.295E-04 0.201E-04 -.112E-03
   -.868E+01 -.396E+02 0.632E+01   0.974E+01 0.388E+02 -.619E+01   -.105E+01 0.793E+00 -.136E+00   -.114E-03 -.104E-03 0.940E-04
   -.989E+01 -.396E+02 0.550E+01   0.109E+02 0.389E+02 -.543E+01   -.104E+01 0.674E+00 -.719E-01   -.131E-03 0.183E-04 -.235E-03
   -.384E+02 -.108E+02 0.266E+01   0.384E+02 0.955E+01 -.254E+01   -.469E-02 0.127E+01 -.118E+00   -.621E-04 0.117E-03 0.665E-04
   -.404E+02 -.142E+02 -.850E+01   0.402E+02 0.130E+02 0.840E+01   0.221E+00 0.128E+01 0.976E-01   0.540E-04 -.852E-04 0.319E-03
   -.404E+02 -.115E+02 0.736E+01   0.404E+02 0.102E+02 -.720E+01   0.532E-01 0.131E+01 -.164E+00   0.447E-04 0.585E-04 0.219E-03
   0.362E+02 0.107E+02 -.105E+02   -.364E+02 -.931E+01 0.103E+02   0.110E+00 -.139E+01 0.136E+00   -.481E-04 0.145E-03 -.412E-03
   0.390E+02 0.116E+02 0.552E+01   -.388E+02 -.103E+02 -.537E+01   -.162E+00 -.136E+01 -.155E+00   -.410E-04 -.374E-04 -.131E-03
   0.408E+02 0.131E+02 0.475E+01   -.407E+02 -.119E+02 -.463E+01   -.128E+00 -.118E+01 -.112E+00   0.538E-04 -.722E-04 -.238E-03
   0.310E+02 -.295E+02 0.102E+01   -.298E+02 0.301E+02 -.902E+00   -.116E+01 -.586E+00 -.122E+00   0.647E-04 -.205E-03 -.345E-04
   0.311E+02 -.281E+02 -.100E+02   -.299E+02 0.285E+02 0.998E+01   -.119E+01 -.396E+00 0.502E-01   -.449E-04 0.111E-03 0.328E-04
   0.310E+02 -.292E+02 0.680E+01   -.298E+02 0.298E+02 -.667E+01   -.117E+01 -.607E+00 -.131E+00   0.398E-04 -.121E-04 0.501E-04
   -.294E+02 0.305E+02 -.819E+01   0.283E+02 -.312E+02 0.803E+01   0.115E+01 0.711E+00 0.158E+00   0.585E-04 -.150E-04 -.542E-04
   -.303E+02 0.281E+02 0.598E+01   0.290E+02 -.286E+02 -.582E+01   0.128E+01 0.536E+00 -.166E+00   0.483E-04 0.114E-03 0.246E-03
   -.307E+02 0.289E+02 0.590E+01   0.296E+02 -.293E+02 -.578E+01   0.106E+01 0.452E+00 -.123E+00   0.784E-04 0.111E-03 -.249E-04
   0.278E+02 0.757E+00 0.600E+02   -.321E+02 -.108E+01 -.666E+02   0.426E+01 0.322E+00 0.653E+01   -.385E-04 -.137E-04 -.132E-03
   -.255E+00 -.156E-01 -.697E+02   0.283E+00 0.170E-01 0.776E+02   -.274E-01 -.161E-02 -.789E+01   0.417E-06 -.418E-05 0.672E-04
   -.152E+01 -.826E-01 -.712E+02   0.175E+01 0.950E-01 0.790E+02   -.228E+00 -.129E-01 -.785E+01   0.394E-04 0.489E-05 0.761E-04
   -.154E+02 -.812E+00 -.684E+02   0.176E+02 0.961E+00 0.759E+02   -.217E+01 -.149E+00 -.747E+01   -.273E-04 -.657E-05 -.940E-04
   0.205E+01 0.182E-01 0.677E+02   -.239E+01 -.386E-01 -.755E+02   0.337E+00 0.197E-01 0.784E+01   0.443E-06 -.659E-05 -.318E-04
   -.318E+00 0.657E-01 -.757E+02   0.345E+00 -.780E-01 0.835E+02   -.254E-01 0.125E-01 -.786E+01   0.657E-05 -.405E-06 -.198E-04
 -----------------------------------------------------------------------------------------------
   0.658E+01 0.223E+00 -.519E+02   -.408E-12 0.323E-12 -.554E-12   -.658E+01 -.227E+00 0.519E+02   0.152E-02 0.151E-02 -.325E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93368      0.73164      0.42466        -0.003357     -0.000773      0.001524
      2.97604      0.75014      7.31123         0.002904      0.000454     -0.001328
      2.87318      0.69774     14.27568        -0.000046     -0.001077     -0.000729
      1.83839      7.53299      6.45071         0.001112      0.001856      0.000873
      1.80392      7.51639     13.35871        -0.000089      0.000712      0.000747
      1.84016      7.53100     20.26757         0.001706      0.000750     -0.001094
      7.54797      2.09932      0.47078         0.007830     -0.003971      0.002412
      7.41553      2.18452      7.34743         0.000964     -0.001742      0.000178
      7.52871      2.12083     14.28384         0.004099     -0.002710      0.002062
     -2.79558      6.19330      6.38413         0.000262      0.000571      0.000650
     -2.64300      6.09046     13.35519        -0.001778      0.003808     -0.000663
     -2.66605      6.11228     20.24442        -0.004597      0.004205     -0.001085
      3.94573      5.46245      0.47359        -0.000881      0.012371      0.004031
      3.94414      5.30826      7.35837        -0.000865      0.001635      0.001312
      3.94601      5.45438     14.28610        -0.001517      0.004517      0.002074
      0.84459      2.78871      6.38732        -0.000165     -0.002824     -0.002791
      0.83552      2.93861     13.35322         0.000438     -0.003966     -0.001947
      0.83829      2.91377     20.24101        -0.000763     -0.007044     -0.002522
      2.00464      7.60521      3.95175         0.003101      0.002031      0.000670
      1.99609      7.62822     10.86707         0.002170      0.000665      0.001458
      1.99740      7.62531     17.77000        -0.002372     -0.002803     -0.001054
      2.82253      0.68519      2.92609         0.005318      0.003452      0.000950
      2.74814      0.62739      9.80460        -0.004038     -0.003186     -0.002264
      2.86845      0.70372     16.77880         0.001387      0.000894     -0.000001
     -2.71628      6.11713      3.88240         0.001284     -0.002019      0.000470
     -2.81326      6.17691     10.86093         0.004995     -0.003272     -0.001351
     -2.77293      6.14759     17.74622         0.004102     -0.003701     -0.001758
      7.51492      2.15390      2.97686        -0.006323      0.006306      0.002673
      7.58167      2.10910      9.83913        -0.003908      0.001626      0.000773
      7.49954      2.14121     16.78733        -0.003250      0.003256      0.001827
      0.82631      2.86035      3.88518        -0.000631      0.002811     -0.002283
      0.82571      2.73989     10.85937        -0.000526      0.004094     -0.002563
      0.83413      2.78740     17.74245        -0.001777      0.005387     -0.001918
      3.95996      5.42170      2.97873         0.000563     -0.009033      0.003101
      3.95207      5.50911      9.84919         0.000982     -0.004769      0.002285
      3.96301      5.42688     16.78912         0.000056     -0.005306      0.001769
     -0.85097      4.03499      1.69097        -0.001304      0.000937      0.000812
     -0.83085      4.02516      8.58221        -0.000649     -0.001021     -0.001959
     -0.84705      4.02868     15.52529        -0.000650      0.000657     -0.000167
      5.63635      4.23991      5.16812        -0.000219     -0.000359      0.001540
      5.61816      4.24767     12.10644         0.000054      0.000919      0.001766
      5.62995      4.23806     19.01099        -0.002496      0.001126      0.000589
      1.71318      5.51561      1.73006         0.000062      0.000701      0.002743
      1.71224      5.52318      8.61777         0.000736      0.000408      0.002743
      1.71506      5.52763     15.54309        -0.000442     -0.000901      0.001401
      3.07776      2.77153      5.13492        -0.000315      0.000795     -0.001908
      3.06671      2.73552     12.08722        -0.000002     -0.000856     -0.004434
      3.07465      2.76142     18.98311        -0.000230     -0.000641     -0.002423
     -0.86586      6.98908      1.68903        -0.000184      0.001053      0.001958
     -0.87240      6.98557      8.58475         0.002042     -0.000147     -0.000438
     -0.85850      6.99116     15.52932         0.000958      0.000614      0.000706
      5.66736      1.28918      5.17868        -0.002520      0.000026     -0.000410
      5.64631      1.28730     12.10003         0.001328      0.001124     -0.000306
      5.64036      1.27977     19.00764         0.002201     -0.000143     -0.001354
      5.03511      1.01798      1.76448         0.001810      0.000029     -0.006140
      5.01404      1.02251      8.73644        -0.000973      0.000011      0.005128
      5.02512      1.03191     15.53927         0.000629      0.000466     -0.001519
     -0.23871      7.26406      5.07299         0.002685     -0.001344      0.000247
     -0.25561      7.25695     11.96302         0.001005      0.000729     -0.000847
     -0.23338      7.23787     18.89914         0.000037     -0.000637      0.004564
      6.14868      3.81002      1.67849        -0.001351     -0.000036     -0.010920
      6.15870      3.86459      8.70648        -0.000185      0.001264     -0.003804
      6.14870      3.82963     15.51872        -0.000824     -0.000803     -0.005279
     -1.36425      4.47859      5.20964        -0.000145     -0.000454      0.002582
     -1.37644      4.42442     11.98365         0.000554     -0.000394      0.005732
     -1.36387      4.42404     18.93440        -0.001156     -0.000041      0.005971
      3.17503      3.40763      1.70578        -0.001681      0.000914     -0.008921
      3.13474      3.38911      8.73408         0.000301     -0.000822     -0.003722
      3.16326      3.40958     15.53186         0.000009     -0.000602     -0.003789
      1.60230      4.86458      5.17164        -0.000447      0.000272      0.002122
      1.63410      4.86470     11.97163        -0.000762      0.000034      0.003344
      1.63041      4.87864     18.91272         0.000604     -0.000392      0.004933
      0.04116      0.00051      1.80035         0.004334     -0.000583      0.009892
      4.75260      8.27025      8.21748        -0.002191      0.000424     -0.001037
      0.00387     -0.00004     15.71628        -0.000841     -0.000452      0.007344
      4.71003      8.26939      5.03138         0.002349      0.000339      0.006931
      0.00066     -0.00066     12.47282         0.000447     -0.000623     -0.007825
     -4.75556      8.27288     19.27854        -0.000653      0.000264     -0.011515
      1.21023      2.11871      1.66285        -0.000030     -0.003579      0.000383
      1.16618      2.03525      8.61650        -0.000806     -0.000352     -0.000695
      1.20465      2.08144     15.51298         0.000107     -0.000787     -0.000704
      3.58421      6.10683      5.21734         0.001427     -0.001333      0.002684
      3.59323      6.23138     12.07647        -0.000128     -0.000528      0.000298
      3.59800      6.20789     18.98665        -0.002329      0.000146     -0.000809
      2.40356      8.26275      1.70064        -0.001283     -0.000691     -0.001070
      7.17915      0.01085      8.63375        -0.000967      0.001229      0.000419
      2.37671      8.26802     15.52118         0.001009      0.000027     -0.000486
      2.36054      0.00978      5.13867         0.002694      0.000838     -0.001936
     -2.41853      8.27150     12.06283         0.000713     -0.000408     -0.003145
     -2.37204      8.26674     18.97150        -0.000079      0.000333      0.000081
      5.99440      6.15965      1.67026        -0.001622      0.004216      0.001993
      5.94499      6.24414      8.62637         0.000046      0.001153      0.000679
     -3.56861      6.19059     15.51630        -0.000056      0.000444      0.000771
     -1.21503      2.14156      5.20187         0.000755      0.001140      0.000504
     -1.17618      2.04300     12.07191         0.000418     -0.000098     -0.000455
     -1.18227      2.05742     18.97905        -0.001409      0.000305     -0.000960
      0.03492      5.57162      6.88635         0.000846     -0.000528      0.001687
      0.00724      5.51865     13.77838         0.001736      0.001427      0.001688
      0.01760      5.52491     20.69450         0.000583      0.001673      0.002809
      4.77012      2.74313      6.91684        -0.002128     -0.001769     -0.000808
      4.76945      2.75129     13.80608        -0.000808     -0.001776     -0.001514
      4.76069      2.72449     20.70903        -0.001219     -0.004260     -0.003744
      4.80446      2.76347      3.45253         0.000029      0.000785     -0.002698
      4.79159      2.77256     10.39994         0.002161      0.004283     -0.001805
      4.79010      2.76358     17.27436         0.001656      0.000879     -0.003341
     -0.02440      5.49931      3.41034        -0.001602     -0.003475      0.001446
     -0.01038      5.50837     10.29786        -0.001430     -0.002396      0.000607
     -0.00796      5.50103     17.21740        -0.000355      0.000602      0.001877
      3.67577      0.24805      1.70359         0.000023     -0.000677      0.001204
      3.66354      0.24623      8.61040         0.000741     -0.000889      0.000057
      3.67214      0.24870     15.53165         0.000506      0.000059     -0.000928
      1.12200      8.02953      5.16149         0.001520      0.000063      0.001110
      1.09952      8.02641     12.07127         0.001179      0.000334     -0.000220
      1.11493      8.02275     18.98416         0.000325     -0.001346     -0.000602
      7.51063      3.04310      1.70378        -0.000091      0.001056     -0.000020
      7.50020      3.07026      8.62136        -0.000203     -0.000144     -0.001318
      7.50366      3.04991     15.52905         0.000598      0.000007     -0.001233
     -2.73038      5.23810      5.16182         0.000403     -0.000625      0.001205
     -2.72156      5.21375     12.07615         0.001175      0.000716      0.000266
     -2.71406      5.20766     18.98247        -0.000001      0.000880      0.001305
      3.16475      4.97071      1.72381        -0.001101      0.000814      0.000955
      3.15067      4.94733      8.64448        -0.000730     -0.000447      0.000122
      3.16247      4.97289     15.53913        -0.000493     -0.000436     -0.000863
      1.62132      3.30071      5.14336        -0.000493      0.000212      0.000381
      1.62389      3.30516     12.06612        -0.001020      0.000247     -0.001308
      1.62945      3.31785     18.96690        -0.001518     -0.000179      0.000245
      4.17933      8.22976      4.21031        -0.001700     -0.001187      0.001639
     -4.77191      8.27192     13.45137         0.000785     -0.000247     -0.003564
      0.04951      0.00213     20.25828        -0.001565     -0.000501     -0.006066
      0.31182      0.01892      2.74097        -0.003696      0.000198      0.008771
      4.71012      8.26773      7.23762        -0.002357     -0.000701      0.000642
     -4.76889      8.27081     16.69440         0.001472      0.000234      0.003648
 -----------------------------------------------------------------------------------
    total drift:                                0.000150     -0.002564     -0.006317


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63840807 eV

  energy  without entropy=     -934.63840807  energy(sigma->0) =     -934.63840807
 
 d Force = 0.5489333E-03[ 0.505E-03, 0.593E-03]  d Energy = 0.5697216E-03-0.208E-04
 d Force =-0.1702149E+00[-0.168E+00,-0.173E+00]  d Ewald  =-0.1702152E+00 0.325E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.18411      0.54057     -0.06565
      0.54057    -44.03798      0.03606
     -0.06565      0.03606    -45.91440
  FORCES: max atom, RMS     0.013041    0.004376
  FORCE total and by dimension    0.050276    0.012371
  Stress total and by dimension   79.211187   47.184113
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.488E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.1751
 eigenvalue spectrum of G is 14.1751


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61312.55 KBytes
  max/ min on nodes  :       5744.36       4783.15

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   11.34: real time   11.45


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.98: real time    2.00
       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    2.08: real time    2.08

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.1200194E-04  (-0.7886902E-04)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602262 magnetization 

 Broyden mixing:
  rms(total) = 0.77665E-03    rms(broyden)= 0.77244E-03
  rms(prec ) = 0.79221E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.96433376
  -Hartree energ DENC   =    -17283.96665915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55682183
  PAW double counting   =    101739.18658075  -101735.45412695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64410479
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63841969 eV

  energy without entropy =     -934.63841969  energy(sigma->0) =     -934.63841969


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




----------------------------------------- Iteration   16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  4522
 total energy-change (2. order) :-0.2165834E-05  (-0.2693598E-05)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602252 magnetization 

 Broyden mixing:
  rms(total) = 0.31169E-03    rms(broyden)= 0.31048E-03
  rms(prec ) = 0.32591E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0658
  1.0658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.96433376
  -Hartree energ DENC   =    -17283.96493350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55667842
  PAW double counting   =    101739.28599574  -101735.55345360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64577755
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63842186 eV

  energy without entropy =     -934.63842186  energy(sigma->0) =     -934.63842186


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




----------------------------------------- Iteration   16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.12: real time    0.12
       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    1.02: real time    1.03

 eigenvalue-minimisations  :  2485
 total energy-change (2. order) : 0.3408786E-06  (-0.4280592E-07)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602306 magnetization 

 Broyden mixing:
  rms(total) = 0.17261E-03    rms(broyden)= 0.17245E-03
  rms(prec ) = 0.18137E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5909
  1.0559  2.1259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.96433376
  -Hartree energ DENC   =    -17283.96446877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55662737
  PAW double counting   =    101739.29921345  -101735.56661096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64625123
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63842152 eV

  energy without entropy =     -934.63842152  energy(sigma->0) =     -934.63842152


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




----------------------------------------- Iteration   16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.56: real time    0.57
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.07

 eigenvalue-minimisations  :  2875
 total energy-change (2. order) :-0.6186019E-07  (-0.1493860E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602306 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.96433376
  -Hartree energ DENC   =    -17283.96474778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55662497
  PAW double counting   =    101739.31711888  -101735.58446105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64602523
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63842158 eV

  energy without entropy =     -934.63842158  energy(sigma->0) =     -934.63842158


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




 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 -71.4993       2 -71.4752       3 -71.4851       4 -71.4990       5 -71.4756
       6 -71.4837       7 -71.5200       8 -71.5038       9 -71.4825      10 -71.5380
      11 -71.4690      12 -71.4927      13 -71.5049      14 -71.5279      15 -71.4807
      16 -71.5212      17 -71.4639      18 -71.4997      19 -71.5262      20 -71.4936
      21 -71.4864      22 -71.4925      23 -71.4882      24 -71.4544      25 -71.5117
      26 -71.4874      27 -71.4989      28 -71.4972      29 -71.5023      30 -71.4521
      31 -71.4964      32 -71.4812      33 -71.5044      34 -71.4841      35 -71.5117
      36 -71.4515      37 -71.7360      38 -71.7331      39 -71.7023      40 -71.7560
      41 -71.7296      42 -71.7069      43 -71.7238      44 -71.7504      45 -71.6988
      46 -71.7354      47 -71.7261      48 -71.7141      49 -71.7021      50 -71.7476
      51 -71.6965      52 -71.6960      53 -71.7279      54 -71.7138      55 -71.6965
      56 -71.7087      57 -71.6920      58 -71.6915      59 -71.6954      60 -71.6940
      61 -71.7329      62 -71.7016      63 -71.6920      64 -71.7763      65 -71.6949
      66 -71.6910      67 -71.7175      68 -71.7029      69 -71.6899      70 -71.7525
      71 -71.6888      72 -71.6906      73 -71.2634      74 -71.0269      75 -71.2164
      76 -71.3393      77 -71.0684      78 -71.1130      79 -44.6363      80 -44.6143
      81 -44.6019      82 -44.6967      83 -44.5946      84 -44.6077      85 -44.6760
      86 -44.6023      87 -44.6106      88 -44.7489      89 -44.6131      90 -44.5986
      91 -44.6110      92 -44.6285      93 -44.6023      94 -44.6401      95 -44.5940
      96 -44.6158      97 -44.8532      98 -44.9594      99 -44.9183     100 -44.9811
     101 -44.8271     102 -44.8414     103 -44.8514     104 -44.8435     105 -44.8749
     106 -44.8670     107 -44.8516     108 -44.7749     109 -86.5478     110 -86.5541
     111 -86.5285     112 -86.5565     113 -86.5449     114 -86.5415     115 -86.5664
     116 -86.5542     117 -86.5280     118 -86.5892     119 -86.5407     120 -86.5419
     121 -86.5543     122 -86.5669     123 -86.5275     124 -86.5706     125 -86.5378
     126 -86.5463     127 -36.2360     128 -35.7148     129 -35.7401     130 -36.0878
     131 -35.5878     132 -35.9680
 
 
 
 E-fermi :   2.0971     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0863      2.00000
      2     -36.0649      2.00000
      3     -36.0292      2.00000
      4     -35.9921      2.00000
      5     -35.9877      2.00000
      6     -35.9786      2.00000
      7     -35.9718      2.00000
      8     -35.9692      2.00000
      9     -35.9644      2.00000
     10     -35.9551      2.00000
     11     -35.9428      2.00000
     12     -35.8991      2.00000
     13     -35.8645      2.00000
     14     -35.8243      2.00000
     15     -35.7971      2.00000
     16     -35.7702      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7395      2.00000
     20     -35.7391      2.00000
     21     -35.7363      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7278      2.00000
     26     -35.7263      2.00000
     27     -35.7260      2.00000
     28     -35.7232      2.00000
     29     -35.7181      2.00000
     30     -35.7162      2.00000
     31     -18.3227      2.00000
     32     -18.2989      2.00000
     33     -18.2941      2.00000
     34     -18.2881      2.00000
     35     -18.2718      2.00000
     36     -18.2575      2.00000
     37     -18.2537      2.00000
     38     -18.2495      2.00000
     39     -18.2423      2.00000
     40     -18.2242      2.00000
     41     -18.2168      2.00000
     42     -18.1703      2.00000
     43     -18.1650      2.00000
     44     -18.1596      2.00000
     45     -18.1550      2.00000
     46     -18.1444      2.00000
     47     -18.0728      2.00000
     48     -18.0620      2.00000
     49     -17.5650      2.00000
     50     -17.4486      2.00000
     51     -17.4457      2.00000
     52     -17.3115      2.00000
     53     -17.2902      2.00000
     54     -17.2725      2.00000
     55     -17.2545      2.00000
     56     -17.2509      2.00000
     57     -17.2363      2.00000
     58     -17.2321      2.00000
     59     -17.2253      2.00000
     60     -17.2240      2.00000
     61     -17.2129      2.00000
     62     -17.1866      2.00000
     63     -17.1837      2.00000
     64     -17.1813      2.00000
     65     -17.1784      2.00000
     66     -17.1736      2.00000
     67     -17.1603      2.00000
     68     -17.1433      2.00000
     69     -17.1276      2.00000
     70     -17.1136      2.00000
     71     -17.1095      2.00000
     72     -17.1029      2.00000
     73     -17.0950      2.00000
     74     -17.0857      2.00000
     75     -17.0830      2.00000
     76     -17.0797      2.00000
     77     -17.0750      2.00000
     78     -17.0730      2.00000
     79     -17.0714      2.00000
     80     -17.0576      2.00000
     81     -17.0559      2.00000
     82     -17.0467      2.00000
     83     -17.0404      2.00000
     84     -17.0369      2.00000
     85     -17.0348      2.00000
     86     -17.0290      2.00000
     87     -17.0264      2.00000
     88     -17.0036      2.00000
     89     -16.9897      2.00000
     90     -16.9652      2.00000
     91     -16.9623      2.00000
     92     -16.9546      2.00000
     93     -16.9479      2.00000
     94     -16.9411      2.00000
     95     -16.9357      2.00000
     96     -16.9124      2.00000
     97     -16.9046      2.00000
     98     -16.8993      2.00000
     99     -16.8948      2.00000
    100     -16.8932      2.00000
    101     -16.8894      2.00000
    102     -16.8846      2.00000
    103     -16.8801      2.00000
    104     -16.8755      2.00000
    105     -16.8734      2.00000
    106     -16.8720      2.00000
    107     -16.8688      2.00000
    108     -16.8603      2.00000
    109     -16.8558      2.00000
    110     -16.8541      2.00000
    111     -16.8472      2.00000
    112     -16.8423      2.00000
    113     -16.8376      2.00000
    114     -16.8360      2.00000
    115     -16.8305      2.00000
    116     -16.8095      2.00000
    117     -16.8045      2.00000
    118     -16.7935      2.00000
    119     -16.7875      2.00000
    120     -16.7805      2.00000
    121     -16.7800      2.00000
    122     -16.7384      2.00000
    123     -16.7315      2.00000
    124     -16.7055      2.00000
    125     -16.6944      2.00000
    126     -16.6919      2.00000
    127     -16.6896      2.00000
    128     -16.6884      2.00000
    129     -16.6852      2.00000
    130     -16.6815      2.00000
    131     -16.6463      2.00000
    132     -16.6415      2.00000
    133     -16.6395      2.00000
    134     -16.6317      2.00000
    135     -16.6104      2.00000
    136     -16.6099      2.00000
    137     -16.5991      2.00000
    138     -16.5963      2.00000
    139     -15.5866      2.00000
    140     -15.4467      2.00000
    141     -15.4385      2.00000
    142     -15.4355      2.00000
    143     -15.4260      2.00000
    144     -15.3873      2.00000
    145     -15.3838      2.00000
    146     -15.3780      2.00000
    147     -15.3716      2.00000
    148     -15.3635      2.00000
    149     -15.3539      2.00000
    150     -15.3445      2.00000
    151     -15.3208      2.00000
    152     -15.3175      2.00000
    153     -15.3117      2.00000
    154     -15.3087      2.00000
    155     -15.2623      2.00000
    156     -15.2412      2.00000
    157     -15.2377      2.00000
    158     -15.2352      2.00000
    159     -15.2282      2.00000
    160     -15.2264      2.00000
    161     -15.2198      2.00000
    162     -15.2054      2.00000
    163     -15.2033      2.00000
    164     -15.1918      2.00000
    165     -15.1891      2.00000
    166     -15.1851      2.00000
    167     -15.1817      2.00000
    168     -15.1774      2.00000
    169     -15.1703      2.00000
    170     -15.1677      2.00000
    171     -15.1630      2.00000
    172     -15.1547      2.00000
    173     -15.1433      2.00000
    174     -15.1399      2.00000
    175     -15.1209      2.00000
    176     -15.0944      2.00000
    177     -15.0940      2.00000
    178     -15.0902      2.00000
    179     -15.0876      2.00000
    180     -15.0837      2.00000
    181     -15.0808      2.00000
    182     -15.0560      2.00000
    183     -15.0551      2.00000
    184     -15.0455      2.00000
    185     -15.0405      2.00000
    186     -15.0357      2.00000
    187     -15.0322      2.00000
    188     -15.0161      2.00000
    189     -15.0106      2.00000
    190     -14.9590      2.00000
    191     -14.9505      2.00000
    192     -14.9484      2.00000
    193     -14.9333      2.00000
    194     -14.8048      2.00000
    195     -14.7881      2.00000
    196     -14.6687      2.00000
    197     -14.6380      2.00000
    198     -14.5930      2.00000
    199      -5.3284      2.00000
    200      -5.1807      2.00000
    201      -5.1790      2.00000
    202      -5.0020      2.00000
    203      -4.9981      2.00000
    204      -4.9323      2.00000
    205      -4.9278      2.00000
    206      -4.9116      2.00000
    207      -4.9091      2.00000
    208      -4.9031      2.00000
    209      -4.8963      2.00000
    210      -4.8526      2.00000
    211      -4.8432      2.00000
    212      -4.8286      2.00000
    213      -4.8242      2.00000
    214      -4.8234      2.00000
    215      -4.8127      2.00000
    216      -4.8105      2.00000
    217      -3.2919      2.00000
    218      -3.1304      2.00000
    219      -3.0814      2.00000
    220      -3.0738      2.00000
    221      -3.0411      2.00000
    222      -3.0244      2.00000
    223      -3.0185      2.00000
    224      -3.0149      2.00000
    225      -3.0094      2.00000
    226      -2.9928      2.00000
    227      -2.9894      2.00000
    228      -2.9838      2.00000
    229      -2.9821      2.00000
    230      -2.9790      2.00000
    231      -2.9748      2.00000
    232      -2.9357      2.00000
    233      -2.9312      2.00000
    234      -2.9247      2.00000
    235      -2.8688      2.00000
    236      -2.8599      2.00000
    237      -2.8055      2.00000
    238      -2.7819      2.00000
    239      -2.7734      2.00000
    240      -2.7465      2.00000
    241      -2.7447      2.00000
    242      -2.7263      2.00000
    243      -2.6915      2.00000
    244      -2.6518      2.00000
    245      -2.6446      2.00000
    246      -2.6430      2.00000
    247      -2.6387      2.00000
    248      -2.6292      2.00000
    249      -2.6133      2.00000
    250      -2.6012      2.00000
    251      -2.5735      2.00000
    252      -2.5589      2.00000
    253      -2.5522      2.00000
    254      -2.5478      2.00000
    255      -2.5442      2.00000
    256      -2.5416      2.00000
    257      -2.5048      2.00000
    258      -2.4808      2.00000
    259      -2.4730      2.00000
    260      -2.4677      2.00000
    261      -2.4612      2.00000
    262      -2.4580      2.00000
    263      -2.4427      2.00000
    264      -2.4259      2.00000
    265      -2.4239      2.00000
    266      -2.4194      2.00000
    267      -2.4113      2.00000
    268      -2.4103      2.00000
    269      -2.4045      2.00000
    270      -2.3575      2.00000
    271      -2.3337      2.00000
    272      -2.3302      2.00000
    273      -2.3012      2.00000
    274      -2.0419      2.00000
    275      -1.9030      2.00000
    276      -1.7425      2.00000
    277      -1.1078      2.00000
    278      -1.0915      2.00000
    279      -1.0813      2.00000
    280      -1.0573      2.00000
    281      -1.0438      2.00000
    282      -1.0100      2.00000
    283      -0.8875      2.00000
    284      -0.8734      2.00000
    285      -0.8692      2.00000
    286      -0.8586      2.00000
    287      -0.7943      2.00000
    288      -0.7848      2.00000
    289      -0.7462      2.00000
    290      -0.7360      2.00000
    291      -0.7175      2.00000
    292      -0.6924      2.00000
    293      -0.6871      2.00000
    294      -0.6851      2.00000
    295      -0.6731      2.00000
    296      -0.6657      2.00000
    297      -0.6492      2.00000
    298      -0.6137      2.00000
    299      -0.5307      2.00000
    300      -0.5190      2.00000
    301      -0.5153      2.00000
    302      -0.5053      2.00000
    303      -0.5039      2.00000
    304      -0.4983      2.00000
    305      -0.4940      2.00000
    306      -0.4718      2.00000
    307      -0.4642      2.00000
    308      -0.4616      2.00000
    309      -0.4532      2.00000
    310      -0.4451      2.00000
    311      -0.4357      2.00000
    312      -0.4025      2.00000
    313      -0.3985      2.00000
    314      -0.3901      2.00000
    315      -0.3800      2.00000
    316      -0.3610      2.00000
    317      -0.3519      2.00000
    318      -0.3471      2.00000
    319      -0.3342      2.00000
    320      -0.3244      2.00000
    321      -0.3156      2.00000
    322      -0.2985      2.00000
    323      -0.2957      2.00000
    324      -0.2790      2.00000
    325      -0.2701      2.00000
    326      -0.2619      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0618      2.00000
    330      -0.0577      2.00000
    331       0.0078      2.00000
    332       0.0179      2.00000
    333       0.0394      2.00000
    334       0.0434      2.00000
    335       0.0463      2.00000
    336       0.0494      2.00000
    337       0.0520      2.00000
    338       0.0991      2.00000
    339       0.1046      2.00000
    340       0.1169      2.00000
    341       0.1226      2.00000
    342       0.1297      2.00000
    343       0.1378      2.00000
    344       0.1740      2.00000
    345       0.1836      2.00000
    346       0.1894      2.00000
    347       0.1916      2.00000
    348       0.1962      2.00000
    349       0.2041      2.00000
    350       0.2057      2.00000
    351       0.2387      2.00000
    352       0.2455      2.00000
    353       0.2561      2.00000
    354       0.2625      2.00000
    355       0.2761      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2957      2.00000
    359       0.3756      2.00000
    360       0.3898      2.00000
    361       0.4080      2.00000
    362       0.4128      2.00000
    363       0.4215      2.00000
    364       0.4567      2.00000
    365       0.4722      2.00000
    366       0.6857      2.00000
    367       0.8720      2.00000
    368       0.8956      2.00000
    369       0.9256      2.00000
    370       0.9450      2.00000
    371       0.9502      2.00000
    372       0.9607      2.00000
    373       0.9811      2.00000
    374       0.9905      2.00000
    375       0.9923      2.00000
    376       0.9966      2.00000
    377       1.0260      2.00000
    378       1.0397      2.00000
    379       1.0643      2.00000
    380       1.1283      2.00000
    381       1.1311      2.00000
    382       1.1899      2.00000
    383       1.1972      2.00000
    384       1.2048      2.00000
    385       1.2416      2.00000
    386       1.2422      2.00000
    387       1.2499      2.00000
    388       1.2528      2.00000
    389       1.2563      2.00000
    390       1.2590      2.00000
    391       1.2670      2.00000
    392       1.2701      2.00000
    393       1.2964      2.00000
    394       1.3008      2.00000
    395       1.3075      2.00000
    396       1.3087      2.00000
    397       1.3209      2.00000
    398       1.3395      2.00000
    399       1.3620      2.00000
    400       1.3767      2.00000
    401       1.3836      2.00000
    402       1.3978      2.00000
    403       1.4085      2.00000
    404       1.4268      2.00000
    405       1.4302      2.00000
    406       1.4429      2.00000
    407       1.4578      2.00000
    408       1.4855      2.00000
    409       1.4905      2.00000
    410       1.5305      2.00000
    411       1.5386      2.00000
    412       1.5395      2.00000
    413       1.5689      2.00000
    414       1.5707      2.00000
    415       1.6324      2.00000
    416       1.6356      2.00000
    417       1.6460      2.00000
    418       1.6540      2.00000
    419       1.6586      2.00000
    420       1.6800      2.00000
    421       1.6879      2.00000
    422       1.6885      2.00000
    423       1.6987      2.00000
    424       1.7087      2.00000
    425       1.7174      2.00000
    426       1.7281      2.00000
    427       1.7367      2.00000
    428       1.7442      2.00000
    429       1.7677      2.00000
    430       1.7834      2.00000
    431       1.8018      2.00000
    432       1.8070      2.00000
    433       7.1154      0.00000
    434       7.7027      0.00000
    435       7.8084      0.00000
    436       8.1710      0.00000
    437       8.3839      0.00000
    438       8.4684      0.00000
    439       8.4941      0.00000
    440       8.5157      0.00000
    441       8.5381      0.00000
    442       8.5620      0.00000
    443       8.5660      0.00000
    444       8.5781      0.00000
    445       8.5859      0.00000
    446       8.5995      0.00000
    447       8.6351      0.00000
    448       8.6470      0.00000
    449       8.6723      0.00000
    450       8.6961      0.00000
    451       8.7211      0.00000
    452       8.7269      0.00000
    453       8.7341      0.00000
    454       8.7411      0.00000
    455       8.7826      0.00000
    456       8.8054      0.00000
    457       8.8886      0.00000
    458       8.9244      0.00000
    459       8.9338      0.00000
    460       8.9825      0.00000
    461       9.0192      0.00000
    462       9.0318      0.00000
    463       9.0353      0.00000
    464       9.0504      0.00000
    465       9.0546      0.00000
    466       9.0637      0.00000
    467       9.0752      0.00000
    468       9.0826      0.00000
    469       9.0905      0.00000
    470       9.1277      0.00000
    471       9.1391      0.00000
    472       9.1599      0.00000
    473       9.1912      0.00000
    474       9.2018      0.00000
    475       9.2188      0.00000
    476       9.2355      0.00000
    477       9.2427      0.00000
    478       9.2447      0.00000
    479       9.2586      0.00000
    480       9.2603      0.00000
    481       9.2648      0.00000
    482       9.2797      0.00000
    483       9.2858      0.00000
    484       9.2965      0.00000
    485       9.3262      0.00000
    486       9.3380      0.00000
    487       9.3574      0.00000
    488       9.3722      0.00000
    489       9.3813      0.00000
    490       9.4682      0.00000
    491       9.4932      0.00000
    492       9.5002      0.00000
    493       9.5082      0.00000
    494       9.5218      0.00000
    495       9.5252      0.00000
    496       9.5360      0.00000
    497       9.5397      0.00000
    498       9.5493      0.00000
    499       9.5554      0.00000
    500       9.5666      0.00000
    501       9.5716      0.00000
    502       9.5785      0.00000
    503       9.5891      0.00000
    504       9.5953      0.00000
    505       9.6096      0.00000
    506       9.6153      0.00000
    507       9.6331      0.00000
    508       9.6468      0.00000
    509       9.6628      0.00000
    510       9.6672      0.00000
    511       9.6749      0.00000
    512       9.6776      0.00000
    513       9.6968      0.00000
    514       9.6982      0.00000
    515       9.7064      0.00000
    516       9.7255      0.00000
    517       9.7373      0.00000
    518       9.7459      0.00000
    519       9.7856      0.00000
    520       9.8002      0.00000
    521       9.8017      0.00000
    522       9.8225      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0863      2.00000
      2     -36.0649      2.00000
      3     -36.0292      2.00000
      4     -35.9921      2.00000
      5     -35.9877      2.00000
      6     -35.9786      2.00000
      7     -35.9718      2.00000
      8     -35.9692      2.00000
      9     -35.9645      2.00000
     10     -35.9551      2.00000
     11     -35.9428      2.00000
     12     -35.8991      2.00000
     13     -35.8646      2.00000
     14     -35.8243      2.00000
     15     -35.7971      2.00000
     16     -35.7702      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7395      2.00000
     20     -35.7391      2.00000
     21     -35.7363      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7260      2.00000
     28     -35.7232      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3191      2.00000
     32     -18.3035      2.00000
     33     -18.2921      2.00000
     34     -18.2892      2.00000
     35     -18.2813      2.00000
     36     -18.2779      2.00000
     37     -18.2582      2.00000
     38     -18.2484      2.00000
     39     -18.2340      2.00000
     40     -18.2266      2.00000
     41     -18.2177      2.00000
     42     -18.2061      2.00000
     43     -18.1642      2.00000
     44     -18.1620      2.00000
     45     -18.1274      2.00000
     46     -18.1225      2.00000
     47     -18.1161      2.00000
     48     -18.0242      2.00000
     49     -17.4192      2.00000
     50     -17.3957      2.00000
     51     -17.3688      2.00000
     52     -17.3657      2.00000
     53     -17.3489      2.00000
     54     -17.3429      2.00000
     55     -17.2811      2.00000
     56     -17.2529      2.00000
     57     -17.2428      2.00000
     58     -17.2271      2.00000
     59     -17.2241      2.00000
     60     -17.2223      2.00000
     61     -17.2101      2.00000
     62     -17.2025      2.00000
     63     -17.1939      2.00000
     64     -17.1807      2.00000
     65     -17.1723      2.00000
     66     -17.1620      2.00000
     67     -17.1555      2.00000
     68     -17.1490      2.00000
     69     -17.1405      2.00000
     70     -17.1312      2.00000
     71     -17.1232      2.00000
     72     -17.1204      2.00000
     73     -17.1112      2.00000
     74     -17.1079      2.00000
     75     -17.1013      2.00000
     76     -17.0897      2.00000
     77     -17.0774      2.00000
     78     -17.0581      2.00000
     79     -17.0561      2.00000
     80     -17.0527      2.00000
     81     -17.0455      2.00000
     82     -17.0426      2.00000
     83     -17.0377      2.00000
     84     -17.0349      2.00000
     85     -17.0182      2.00000
     86     -17.0161      2.00000
     87     -17.0030      2.00000
     88     -16.9943      2.00000
     89     -16.9891      2.00000
     90     -16.9751      2.00000
     91     -16.9638      2.00000
     92     -16.9510      2.00000
     93     -16.9392      2.00000
     94     -16.9362      2.00000
     95     -16.9228      2.00000
     96     -16.9207      2.00000
     97     -16.9146      2.00000
     98     -16.9094      2.00000
     99     -16.9012      2.00000
    100     -16.8967      2.00000
    101     -16.8893      2.00000
    102     -16.8862      2.00000
    103     -16.8856      2.00000
    104     -16.8853      2.00000
    105     -16.8696      2.00000
    106     -16.8669      2.00000
    107     -16.8624      2.00000
    108     -16.8601      2.00000
    109     -16.8583      2.00000
    110     -16.8508      2.00000
    111     -16.8449      2.00000
    112     -16.8416      2.00000
    113     -16.8346      2.00000
    114     -16.8275      2.00000
    115     -16.8244      2.00000
    116     -16.8051      2.00000
    117     -16.7969      2.00000
    118     -16.7942      2.00000
    119     -16.7887      2.00000
    120     -16.7837      2.00000
    121     -16.7819      2.00000
    122     -16.7633      2.00000
    123     -16.7393      2.00000
    124     -16.7306      2.00000
    125     -16.7160      2.00000
    126     -16.7104      2.00000
    127     -16.6883      2.00000
    128     -16.6778      2.00000
    129     -16.6609      2.00000
    130     -16.6583      2.00000
    131     -16.6442      2.00000
    132     -16.6360      2.00000
    133     -16.6262      2.00000
    134     -16.6241      2.00000
    135     -16.6204      2.00000
    136     -16.6185      2.00000
    137     -16.6019      2.00000
    138     -16.6000      2.00000
    139     -15.5171      2.00000
    140     -15.4816      2.00000
    141     -15.4311      2.00000
    142     -15.4254      2.00000
    143     -15.4204      2.00000
    144     -15.4171      2.00000
    145     -15.3853      2.00000
    146     -15.3828      2.00000
    147     -15.3722      2.00000
    148     -15.3535      2.00000
    149     -15.3501      2.00000
    150     -15.3445      2.00000
    151     -15.3419      2.00000
    152     -15.3254      2.00000
    153     -15.3158      2.00000
    154     -15.3106      2.00000
    155     -15.3059      2.00000
    156     -15.3022      2.00000
    157     -15.2614      2.00000
    158     -15.2576      2.00000
    159     -15.2526      2.00000
    160     -15.2510      2.00000
    161     -15.2184      2.00000
    162     -15.2164      2.00000
    163     -15.2090      2.00000
    164     -15.2062      2.00000
    165     -15.2004      2.00000
    166     -15.1945      2.00000
    167     -15.1800      2.00000
    168     -15.1761      2.00000
    169     -15.1665      2.00000
    170     -15.1621      2.00000
    171     -15.1335      2.00000
    172     -15.1244      2.00000
    173     -15.1155      2.00000
    174     -15.1106      2.00000
    175     -15.1049      2.00000
    176     -15.0903      2.00000
    177     -15.0834      2.00000
    178     -15.0786      2.00000
    179     -15.0738      2.00000
    180     -15.0675      2.00000
    181     -15.0654      2.00000
    182     -15.0627      2.00000
    183     -15.0581      2.00000
    184     -15.0491      2.00000
    185     -15.0457      2.00000
    186     -15.0400      2.00000
    187     -15.0367      2.00000
    188     -15.0021      2.00000
    189     -14.9969      2.00000
    190     -14.9727      2.00000
    191     -14.9532      2.00000
    192     -14.9488      2.00000
    193     -14.9041      2.00000
    194     -14.7874      2.00000
    195     -14.7765      2.00000
    196     -14.6681      2.00000
    197     -14.6363      2.00000
    198     -14.5901      2.00000
    199      -5.1921      2.00000
    200      -5.1261      2.00000
    201      -5.0832      2.00000
    202      -5.0759      2.00000
    203      -5.0088      2.00000
    204      -5.0046      2.00000
    205      -4.9963      2.00000
    206      -4.9340      2.00000
    207      -4.9276      2.00000
    208      -4.9227      2.00000
    209      -4.9188      2.00000
    210      -4.9028      2.00000
    211      -4.8450      2.00000
    212      -4.8444      2.00000
    213      -4.8229      2.00000
    214      -4.7905      2.00000
    215      -4.7872      2.00000
    216      -4.7382      2.00000
    217      -3.3130      2.00000
    218      -3.2689      2.00000
    219      -3.2516      2.00000
    220      -3.2213      2.00000
    221      -3.2103      2.00000
    222      -3.1926      2.00000
    223      -3.1894      2.00000
    224      -3.0133      2.00000
    225      -2.9974      2.00000
    226      -2.9816      2.00000
    227      -2.9698      2.00000
    228      -2.9616      2.00000
    229      -2.9520      2.00000
    230      -2.9352      2.00000
    231      -2.8929      2.00000
    232      -2.8852      2.00000
    233      -2.8751      2.00000
    234      -2.8651      2.00000
    235      -2.8624      2.00000
    236      -2.8503      2.00000
    237      -2.8438      2.00000
    238      -2.8214      2.00000
    239      -2.8111      2.00000
    240      -2.8003      2.00000
    241      -2.7909      2.00000
    242      -2.7878      2.00000
    243      -2.7377      2.00000
    244      -2.7198      2.00000
    245      -2.6668      2.00000
    246      -2.6480      2.00000
    247      -2.6409      2.00000
    248      -2.6184      2.00000
    249      -2.6144      2.00000
    250      -2.6127      2.00000
    251      -2.5886      2.00000
    252      -2.5775      2.00000
    253      -2.5597      2.00000
    254      -2.5364      2.00000
    255      -2.4877      2.00000
    256      -2.4706      2.00000
    257      -2.4556      2.00000
    258      -2.4496      2.00000
    259      -2.4440      2.00000
    260      -2.4336      2.00000
    261      -2.4283      2.00000
    262      -2.4173      2.00000
    263      -2.4154      2.00000
    264      -2.3794      2.00000
    265      -2.3707      2.00000
    266      -2.3533      2.00000
    267      -2.3393      2.00000
    268      -2.3350      2.00000
    269      -2.3285      2.00000
    270      -2.3203      2.00000
    271      -2.2825      2.00000
    272      -2.2583      2.00000
    273      -2.2179      2.00000
    274      -2.0420      2.00000
    275      -1.8983      2.00000
    276      -1.7199      2.00000
    277      -1.0569      2.00000
    278      -0.9891      2.00000
    279      -0.9832      2.00000
    280      -0.9823      2.00000
    281      -0.9771      2.00000
    282      -0.9674      2.00000
    283      -0.9484      2.00000
    284      -0.8414      2.00000
    285      -0.8399      2.00000
    286      -0.8249      2.00000
    287      -0.8000      2.00000
    288      -0.7954      2.00000
    289      -0.7889      2.00000
    290      -0.7761      2.00000
    291      -0.7546      2.00000
    292      -0.6706      2.00000
    293      -0.6674      2.00000
    294      -0.6179      2.00000
    295      -0.6134      2.00000
    296      -0.5863      2.00000
    297      -0.5743      2.00000
    298      -0.5716      2.00000
    299      -0.5555      2.00000
    300      -0.5526      2.00000
    301      -0.5524      2.00000
    302      -0.5495      2.00000
    303      -0.5332      2.00000
    304      -0.4940      2.00000
    305      -0.4902      2.00000
    306      -0.4815      2.00000
    307      -0.4741      2.00000
    308      -0.4701      2.00000
    309      -0.4575      2.00000
    310      -0.4504      2.00000
    311      -0.4449      2.00000
    312      -0.4387      2.00000
    313      -0.4058      2.00000
    314      -0.3942      2.00000
    315      -0.3913      2.00000
    316      -0.3543      2.00000
    317      -0.3475      2.00000
    318      -0.3275      2.00000
    319      -0.3236      2.00000
    320      -0.3147      2.00000
    321      -0.3079      2.00000
    322      -0.2967      2.00000
    323      -0.2757      2.00000
    324      -0.2538      2.00000
    325      -0.2484      2.00000
    326      -0.2460      2.00000
    327      -0.2155      2.00000
    328      -0.1949      2.00000
    329      -0.1908      2.00000
    330      -0.1483      2.00000
    331      -0.1062      2.00000
    332      -0.0896      2.00000
    333      -0.0535      2.00000
    334      -0.0514      2.00000
    335      -0.0395      2.00000
    336      -0.0343      2.00000
    337       0.0329      2.00000
    338       0.0486      2.00000
    339       0.0682      2.00000
    340       0.0936      2.00000
    341       0.1042      2.00000
    342       0.1072      2.00000
    343       0.1414      2.00000
    344       0.1452      2.00000
    345       0.1596      2.00000
    346       0.1721      2.00000
    347       0.1744      2.00000
    348       0.1871      2.00000
    349       0.2127      2.00000
    350       0.2173      2.00000
    351       0.2295      2.00000
    352       0.2342      2.00000
    353       0.2789      2.00000
    354       0.3065      2.00000
    355       0.3218      2.00000
    356       0.3302      2.00000
    357       0.3343      2.00000
    358       0.4246      2.00000
    359       0.4323      2.00000
    360       0.4466      2.00000
    361       0.4812      2.00000
    362       0.4872      2.00000
    363       0.5006      2.00000
    364       0.5087      2.00000
    365       0.5193      2.00000
    366       0.5703      2.00000
    367       0.8388      2.00000
    368       0.8858      2.00000
    369       0.9097      2.00000
    370       0.9293      2.00000
    371       0.9448      2.00000
    372       0.9688      2.00000
    373       1.0050      2.00000
    374       1.0339      2.00000
    375       1.0515      2.00000
    376       1.0866      2.00000
    377       1.0962      2.00000
    378       1.0966      2.00000
    379       1.1228      2.00000
    380       1.1403      2.00000
    381       1.1596      2.00000
    382       1.1705      2.00000
    383       1.1832      2.00000
    384       1.1996      2.00000
    385       1.2075      2.00000
    386       1.2112      2.00000
    387       1.2252      2.00000
    388       1.2326      2.00000
    389       1.2458      2.00000
    390       1.2614      2.00000
    391       1.2660      2.00000
    392       1.2769      2.00000
    393       1.2916      2.00000
    394       1.3066      2.00000
    395       1.3141      2.00000
    396       1.3205      2.00000
    397       1.3436      2.00000
    398       1.3471      2.00000
    399       1.3547      2.00000
    400       1.3692      2.00000
    401       1.3778      2.00000
    402       1.3840      2.00000
    403       1.4074      2.00000
    404       1.4162      2.00000
    405       1.4354      2.00000
    406       1.4425      2.00000
    407       1.4682      2.00000
    408       1.4747      2.00000
    409       1.4832      2.00000
    410       1.4921      2.00000
    411       1.5039      2.00000
    412       1.5193      2.00000
    413       1.5396      2.00000
    414       1.5456      2.00000
    415       1.5552      2.00000
    416       1.5637      2.00000
    417       1.5772      2.00000
    418       1.5810      2.00000
    419       1.5871      2.00000
    420       1.6003      2.00000
    421       1.6140      2.00000
    422       1.6334      2.00000
    423       1.6356      2.00000
    424       1.6719      2.00000
    425       1.6739      2.00000
    426       1.7349      2.00000
    427       1.7659      2.00000
    428       1.7756      2.00000
    429       1.7914      2.00000
    430       1.7965      2.00000
    431       1.8056      2.00000
    432       1.8215      2.00000
    433       7.6680      0.00000
    434       8.0944      0.00000
    435       8.1079      0.00000
    436       8.1517      0.00000
    437       8.2610      0.00000
    438       8.4186      0.00000
    439       8.4350      0.00000
    440       8.4513      0.00000
    441       8.4662      0.00000
    442       8.4900      0.00000
    443       8.5137      0.00000
    444       8.5602      0.00000
    445       8.5679      0.00000
    446       8.6117      0.00000
    447       8.6300      0.00000
    448       8.6550      0.00000
    449       8.6996      0.00000
    450       8.7495      0.00000
    451       8.7742      0.00000
    452       8.7853      0.00000
    453       8.8136      0.00000
    454       8.8462      0.00000
    455       8.8687      0.00000
    456       8.8721      0.00000
    457       8.8803      0.00000
    458       8.9008      0.00000
    459       8.9145      0.00000
    460       8.9432      0.00000
    461       8.9492      0.00000
    462       8.9811      0.00000
    463       8.9893      0.00000
    464       8.9934      0.00000
    465       9.0085      0.00000
    466       9.0543      0.00000
    467       9.0753      0.00000
    468       9.0919      0.00000
    469       9.1270      0.00000
    470       9.1364      0.00000
    471       9.1414      0.00000
    472       9.1556      0.00000
    473       9.1679      0.00000
    474       9.1973      0.00000
    475       9.2189      0.00000
    476       9.2266      0.00000
    477       9.2420      0.00000
    478       9.2544      0.00000
    479       9.2678      0.00000
    480       9.2764      0.00000
    481       9.3108      0.00000
    482       9.3185      0.00000
    483       9.3307      0.00000
    484       9.3455      0.00000
    485       9.3481      0.00000
    486       9.3574      0.00000
    487       9.3689      0.00000
    488       9.3770      0.00000
    489       9.3839      0.00000
    490       9.3946      0.00000
    491       9.4077      0.00000
    492       9.4153      0.00000
    493       9.4156      0.00000
    494       9.4317      0.00000
    495       9.4421      0.00000
    496       9.4466      0.00000
    497       9.4606      0.00000
    498       9.4668      0.00000
    499       9.4748      0.00000
    500       9.4830      0.00000
    501       9.4948      0.00000
    502       9.5142      0.00000
    503       9.5213      0.00000
    504       9.5349      0.00000
    505       9.5598      0.00000
    506       9.5895      0.00000
    507       9.5938      0.00000
    508       9.5986      0.00000
    509       9.6444      0.00000
    510       9.6465      0.00000
    511       9.6689      0.00000
    512       9.6800      0.00000
    513       9.7039      0.00000
    514       9.7220      0.00000
    515       9.7358      0.00000
    516       9.7493      0.00000
    517       9.7559      0.00000
    518       9.7989      0.00000
    519       9.8078      0.00000
    520       9.8309      0.00000
    521       9.8359      0.00000
    522       9.8671      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0863      2.00000
      2     -36.0649      2.00000
      3     -36.0292      2.00000
      4     -35.9921      2.00000
      5     -35.9877      2.00000
      6     -35.9786      2.00000
      7     -35.9718      2.00000
      8     -35.9692      2.00000
      9     -35.9645      2.00000
     10     -35.9551      2.00000
     11     -35.9428      2.00000
     12     -35.8991      2.00000
     13     -35.8646      2.00000
     14     -35.8243      2.00000
     15     -35.7971      2.00000
     16     -35.7702      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7395      2.00000
     20     -35.7391      2.00000
     21     -35.7363      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7260      2.00000
     28     -35.7232      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3227      2.00000
     32     -18.3080      2.00000
     33     -18.2985      2.00000
     34     -18.2918      2.00000
     35     -18.2830      2.00000
     36     -18.2765      2.00000
     37     -18.2602      2.00000
     38     -18.2456      2.00000
     39     -18.2273      2.00000
     40     -18.2163      2.00000
     41     -18.2048      2.00000
     42     -18.2038      2.00000
     43     -18.1638      2.00000
     44     -18.1543      2.00000
     45     -18.1343      2.00000
     46     -18.1311      2.00000
     47     -18.1152      2.00000
     48     -18.0334      2.00000
     49     -17.4148      2.00000
     50     -17.4009      2.00000
     51     -17.3703      2.00000
     52     -17.3652      2.00000
     53     -17.3499      2.00000
     54     -17.3468      2.00000
     55     -17.2769      2.00000
     56     -17.2520      2.00000
     57     -17.2447      2.00000
     58     -17.2285      2.00000
     59     -17.2246      2.00000
     60     -17.2177      2.00000
     61     -17.2116      2.00000
     62     -17.2004      2.00000
     63     -17.1946      2.00000
     64     -17.1801      2.00000
     65     -17.1747      2.00000
     66     -17.1633      2.00000
     67     -17.1535      2.00000
     68     -17.1469      2.00000
     69     -17.1390      2.00000
     70     -17.1311      2.00000
     71     -17.1249      2.00000
     72     -17.1193      2.00000
     73     -17.1140      2.00000
     74     -17.1122      2.00000
     75     -17.1045      2.00000
     76     -17.0817      2.00000
     77     -17.0767      2.00000
     78     -17.0608      2.00000
     79     -17.0572      2.00000
     80     -17.0503      2.00000
     81     -17.0451      2.00000
     82     -17.0418      2.00000
     83     -17.0407      2.00000
     84     -17.0362      2.00000
     85     -17.0156      2.00000
     86     -17.0098      2.00000
     87     -17.0040      2.00000
     88     -16.9948      2.00000
     89     -16.9877      2.00000
     90     -16.9759      2.00000
     91     -16.9623      2.00000
     92     -16.9557      2.00000
     93     -16.9475      2.00000
     94     -16.9354      2.00000
     95     -16.9237      2.00000
     96     -16.9193      2.00000
     97     -16.9184      2.00000
     98     -16.9040      2.00000
     99     -16.8994      2.00000
    100     -16.8967      2.00000
    101     -16.8916      2.00000
    102     -16.8874      2.00000
    103     -16.8861      2.00000
    104     -16.8770      2.00000
    105     -16.8700      2.00000
    106     -16.8675      2.00000
    107     -16.8616      2.00000
    108     -16.8584      2.00000
    109     -16.8550      2.00000
    110     -16.8527      2.00000
    111     -16.8482      2.00000
    112     -16.8403      2.00000
    113     -16.8369      2.00000
    114     -16.8307      2.00000
    115     -16.8177      2.00000
    116     -16.8050      2.00000
    117     -16.8011      2.00000
    118     -16.7983      2.00000
    119     -16.7929      2.00000
    120     -16.7864      2.00000
    121     -16.7805      2.00000
    122     -16.7638      2.00000
    123     -16.7308      2.00000
    124     -16.7243      2.00000
    125     -16.7177      2.00000
    126     -16.7116      2.00000
    127     -16.6881      2.00000
    128     -16.6780      2.00000
    129     -16.6631      2.00000
    130     -16.6566      2.00000
    131     -16.6434      2.00000
    132     -16.6368      2.00000
    133     -16.6253      2.00000
    134     -16.6251      2.00000
    135     -16.6216      2.00000
    136     -16.6176      2.00000
    137     -16.6030      2.00000
    138     -16.5989      2.00000
    139     -15.5219      2.00000
    140     -15.4878      2.00000
    141     -15.4305      2.00000
    142     -15.4266      2.00000
    143     -15.4223      2.00000
    144     -15.4191      2.00000
    145     -15.3908      2.00000
    146     -15.3817      2.00000
    147     -15.3648      2.00000
    148     -15.3493      2.00000
    149     -15.3459      2.00000
    150     -15.3363      2.00000
    151     -15.3342      2.00000
    152     -15.3288      2.00000
    153     -15.3178      2.00000
    154     -15.3105      2.00000
    155     -15.3066      2.00000
    156     -15.2979      2.00000
    157     -15.2700      2.00000
    158     -15.2609      2.00000
    159     -15.2506      2.00000
    160     -15.2424      2.00000
    161     -15.2214      2.00000
    162     -15.2144      2.00000
    163     -15.2097      2.00000
    164     -15.2072      2.00000
    165     -15.2014      2.00000
    166     -15.1951      2.00000
    167     -15.1708      2.00000
    168     -15.1673      2.00000
    169     -15.1648      2.00000
    170     -15.1560      2.00000
    171     -15.1386      2.00000
    172     -15.1319      2.00000
    173     -15.1181      2.00000
    174     -15.1113      2.00000
    175     -15.1044      2.00000
    176     -15.0918      2.00000
    177     -15.0819      2.00000
    178     -15.0796      2.00000
    179     -15.0768      2.00000
    180     -15.0675      2.00000
    181     -15.0666      2.00000
    182     -15.0599      2.00000
    183     -15.0534      2.00000
    184     -15.0507      2.00000
    185     -15.0484      2.00000
    186     -15.0420      2.00000
    187     -15.0322      2.00000
    188     -15.0015      2.00000
    189     -14.9970      2.00000
    190     -14.9733      2.00000
    191     -14.9615      2.00000
    192     -14.9511      2.00000
    193     -14.9050      2.00000
    194     -14.7881      2.00000
    195     -14.7794      2.00000
    196     -14.6682      2.00000
    197     -14.6362      2.00000
    198     -14.5904      2.00000
    199      -5.1991      2.00000
    200      -5.1218      2.00000
    201      -5.0860      2.00000
    202      -5.0814      2.00000
    203      -5.0029      2.00000
    204      -4.9976      2.00000
    205      -4.9939      2.00000
    206      -4.9373      2.00000
    207      -4.9243      2.00000
    208      -4.9225      2.00000
    209      -4.9156      2.00000
    210      -4.9041      2.00000
    211      -4.8509      2.00000
    212      -4.8445      2.00000
    213      -4.8234      2.00000
    214      -4.7887      2.00000
    215      -4.7873      2.00000
    216      -4.7376      2.00000
    217      -3.3016      2.00000
    218      -3.2753      2.00000
    219      -3.2438      2.00000
    220      -3.2115      2.00000
    221      -3.2096      2.00000
    222      -3.1929      2.00000
    223      -3.1871      2.00000
    224      -3.0225      2.00000
    225      -3.0042      2.00000
    226      -2.9868      2.00000
    227      -2.9703      2.00000
    228      -2.9656      2.00000
    229      -2.9518      2.00000
    230      -2.9389      2.00000
    231      -2.8882      2.00000
    232      -2.8798      2.00000
    233      -2.8750      2.00000
    234      -2.8659      2.00000
    235      -2.8617      2.00000
    236      -2.8547      2.00000
    237      -2.8404      2.00000
    238      -2.8260      2.00000
    239      -2.8068      2.00000
    240      -2.8040      2.00000
    241      -2.7971      2.00000
    242      -2.7879      2.00000
    243      -2.7255      2.00000
    244      -2.6895      2.00000
    245      -2.6620      2.00000
    246      -2.6414      2.00000
    247      -2.6342      2.00000
    248      -2.6232      2.00000
    249      -2.6146      2.00000
    250      -2.6100      2.00000
    251      -2.5913      2.00000
    252      -2.5856      2.00000
    253      -2.5471      2.00000
    254      -2.5333      2.00000
    255      -2.4940      2.00000
    256      -2.4823      2.00000
    257      -2.4610      2.00000
    258      -2.4542      2.00000
    259      -2.4440      2.00000
    260      -2.4350      2.00000
    261      -2.4299      2.00000
    262      -2.4236      2.00000
    263      -2.4059      2.00000
    264      -2.3792      2.00000
    265      -2.3694      2.00000
    266      -2.3499      2.00000
    267      -2.3444      2.00000
    268      -2.3432      2.00000
    269      -2.3251      2.00000
    270      -2.3230      2.00000
    271      -2.2897      2.00000
    272      -2.2813      2.00000
    273      -2.2200      2.00000
    274      -2.0366      2.00000
    275      -1.8968      2.00000
    276      -1.7289      2.00000
    277      -1.0628      2.00000
    278      -1.0039      2.00000
    279      -0.9950      2.00000
    280      -0.9883      2.00000
    281      -0.9732      2.00000
    282      -0.9726      2.00000
    283      -0.9524      2.00000
    284      -0.8487      2.00000
    285      -0.8354      2.00000
    286      -0.8133      2.00000
    287      -0.7991      2.00000
    288      -0.7916      2.00000
    289      -0.7827      2.00000
    290      -0.7778      2.00000
    291      -0.7593      2.00000
    292      -0.6786      2.00000
    293      -0.6714      2.00000
    294      -0.6181      2.00000
    295      -0.6122      2.00000
    296      -0.5977      2.00000
    297      -0.5803      2.00000
    298      -0.5673      2.00000
    299      -0.5634      2.00000
    300      -0.5566      2.00000
    301      -0.5479      2.00000
    302      -0.5404      2.00000
    303      -0.5307      2.00000
    304      -0.4937      2.00000
    305      -0.4920      2.00000
    306      -0.4786      2.00000
    307      -0.4714      2.00000
    308      -0.4652      2.00000
    309      -0.4561      2.00000
    310      -0.4509      2.00000
    311      -0.4357      2.00000
    312      -0.4232      2.00000
    313      -0.4093      2.00000
    314      -0.3982      2.00000
    315      -0.3925      2.00000
    316      -0.3517      2.00000
    317      -0.3463      2.00000
    318      -0.3314      2.00000
    319      -0.3213      2.00000
    320      -0.3130      2.00000
    321      -0.3094      2.00000
    322      -0.2936      2.00000
    323      -0.2725      2.00000
    324      -0.2518      2.00000
    325      -0.2503      2.00000
    326      -0.2449      2.00000
    327      -0.2165      2.00000
    328      -0.1916      2.00000
    329      -0.1897      2.00000
    330      -0.1512      2.00000
    331      -0.1037      2.00000
    332      -0.0888      2.00000
    333      -0.0499      2.00000
    334      -0.0481      2.00000
    335      -0.0422      2.00000
    336      -0.0302      2.00000
    337       0.0367      2.00000
    338       0.0414      2.00000
    339       0.0749      2.00000
    340       0.0908      2.00000
    341       0.1016      2.00000
    342       0.1123      2.00000
    343       0.1474      2.00000
    344       0.1546      2.00000
    345       0.1651      2.00000
    346       0.1728      2.00000
    347       0.1777      2.00000
    348       0.1837      2.00000
    349       0.2126      2.00000
    350       0.2167      2.00000
    351       0.2263      2.00000
    352       0.2350      2.00000
    353       0.2737      2.00000
    354       0.3117      2.00000
    355       0.3156      2.00000
    356       0.3354      2.00000
    357       0.3401      2.00000
    358       0.4192      2.00000
    359       0.4304      2.00000
    360       0.4636      2.00000
    361       0.4835      2.00000
    362       0.4949      2.00000
    363       0.5008      2.00000
    364       0.5096      2.00000
    365       0.5179      2.00000
    366       0.5636      2.00000
    367       0.8733      2.00000
    368       0.9037      2.00000
    369       0.9114      2.00000
    370       0.9204      2.00000
    371       0.9254      2.00000
    372       0.9577      2.00000
    373       0.9972      2.00000
    374       1.0356      2.00000
    375       1.0522      2.00000
    376       1.0880      2.00000
    377       1.1003      2.00000
    378       1.1088      2.00000
    379       1.1243      2.00000
    380       1.1413      2.00000
    381       1.1460      2.00000
    382       1.1637      2.00000
    383       1.1821      2.00000
    384       1.1954      2.00000
    385       1.2007      2.00000
    386       1.2127      2.00000
    387       1.2227      2.00000
    388       1.2321      2.00000
    389       1.2511      2.00000
    390       1.2555      2.00000
    391       1.2630      2.00000
    392       1.2734      2.00000
    393       1.2896      2.00000
    394       1.2922      2.00000
    395       1.3056      2.00000
    396       1.3193      2.00000
    397       1.3357      2.00000
    398       1.3412      2.00000
    399       1.3559      2.00000
    400       1.3617      2.00000
    401       1.3728      2.00000
    402       1.3876      2.00000
    403       1.4061      2.00000
    404       1.4097      2.00000
    405       1.4392      2.00000
    406       1.4457      2.00000
    407       1.4613      2.00000
    408       1.4688      2.00000
    409       1.4822      2.00000
    410       1.4986      2.00000
    411       1.5062      2.00000
    412       1.5173      2.00000
    413       1.5449      2.00000
    414       1.5489      2.00000
    415       1.5621      2.00000
    416       1.5767      2.00000
    417       1.5803      2.00000
    418       1.5848      2.00000
    419       1.5925      2.00000
    420       1.6042      2.00000
    421       1.6109      2.00000
    422       1.6285      2.00000
    423       1.6381      2.00000
    424       1.6679      2.00000
    425       1.6735      2.00000
    426       1.7402      2.00000
    427       1.7688      2.00000
    428       1.7755      2.00000
    429       1.7888      2.00000
    430       1.7990      2.00000
    431       1.8068      2.00000
    432       1.8196      2.00000
    433       7.6578      0.00000
    434       8.0760      0.00000
    435       8.1048      0.00000
    436       8.1602      0.00000
    437       8.2650      0.00000
    438       8.4064      0.00000
    439       8.4349      0.00000
    440       8.4529      0.00000
    441       8.4655      0.00000
    442       8.4834      0.00000
    443       8.5149      0.00000
    444       8.5622      0.00000
    445       8.5677      0.00000
    446       8.6159      0.00000
    447       8.6372      0.00000
    448       8.6525      0.00000
    449       8.6996      0.00000
    450       8.7443      0.00000
    451       8.7774      0.00000
    452       8.7834      0.00000
    453       8.8126      0.00000
    454       8.8332      0.00000
    455       8.8599      0.00000
    456       8.8659      0.00000
    457       8.8830      0.00000
    458       8.9127      0.00000
    459       8.9299      0.00000
    460       8.9381      0.00000
    461       8.9721      0.00000
    462       8.9832      0.00000
    463       8.9877      0.00000
    464       9.0118      0.00000
    465       9.0231      0.00000
    466       9.0558      0.00000
    467       9.0819      0.00000
    468       9.0940      0.00000
    469       9.1242      0.00000
    470       9.1326      0.00000
    471       9.1427      0.00000
    472       9.1626      0.00000
    473       9.1718      0.00000
    474       9.1790      0.00000
    475       9.2073      0.00000
    476       9.2348      0.00000
    477       9.2391      0.00000
    478       9.2518      0.00000
    479       9.2620      0.00000
    480       9.2743      0.00000
    481       9.3009      0.00000
    482       9.3070      0.00000
    483       9.3187      0.00000
    484       9.3348      0.00000
    485       9.3419      0.00000
    486       9.3585      0.00000
    487       9.3593      0.00000
    488       9.3823      0.00000
    489       9.3883      0.00000
    490       9.3972      0.00000
    491       9.4039      0.00000
    492       9.4108      0.00000
    493       9.4276      0.00000
    494       9.4291      0.00000
    495       9.4416      0.00000
    496       9.4509      0.00000
    497       9.4565      0.00000
    498       9.4665      0.00000
    499       9.4825      0.00000
    500       9.4864      0.00000
    501       9.5010      0.00000
    502       9.5162      0.00000
    503       9.5303      0.00000
    504       9.5397      0.00000
    505       9.5567      0.00000
    506       9.5695      0.00000
    507       9.5972      0.00000
    508       9.6168      0.00000
    509       9.6397      0.00000
    510       9.6607      0.00000
    511       9.6756      0.00000
    512       9.6774      0.00000
    513       9.7088      0.00000
    514       9.7240      0.00000
    515       9.7443      0.00000
    516       9.7525      0.00000
    517       9.7664      0.00000
    518       9.7983      0.00000
    519       9.8067      0.00000
    520       9.8259      0.00000
    521       9.8310      0.00000
    522       9.8635      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0863      2.00000
      2     -36.0649      2.00000
      3     -36.0292      2.00000
      4     -35.9921      2.00000
      5     -35.9877      2.00000
      6     -35.9786      2.00000
      7     -35.9718      2.00000
      8     -35.9692      2.00000
      9     -35.9645      2.00000
     10     -35.9551      2.00000
     11     -35.9428      2.00000
     12     -35.8991      2.00000
     13     -35.8646      2.00000
     14     -35.8243      2.00000
     15     -35.7971      2.00000
     16     -35.7702      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7395      2.00000
     20     -35.7391      2.00000
     21     -35.7363      2.00000
     22     -35.7351      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7278      2.00000
     26     -35.7262      2.00000
     27     -35.7260      2.00000
     28     -35.7232      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3296      2.00000
     32     -18.3058      2.00000
     33     -18.3004      2.00000
     34     -18.2904      2.00000
     35     -18.2837      2.00000
     36     -18.2763      2.00000
     37     -18.2392      2.00000
     38     -18.2349      2.00000
     39     -18.2266      2.00000
     40     -18.2230      2.00000
     41     -18.2192      2.00000
     42     -18.2065      2.00000
     43     -18.1701      2.00000
     44     -18.1650      2.00000
     45     -18.1260      2.00000
     46     -18.1246      2.00000
     47     -18.1218      2.00000
     48     -18.0291      2.00000
     49     -17.4182      2.00000
     50     -17.4007      2.00000
     51     -17.3685      2.00000
     52     -17.3663      2.00000
     53     -17.3508      2.00000
     54     -17.3466      2.00000
     55     -17.2571      2.00000
     56     -17.2498      2.00000
     57     -17.2438      2.00000
     58     -17.2252      2.00000
     59     -17.2236      2.00000
     60     -17.2186      2.00000
     61     -17.2107      2.00000
     62     -17.1997      2.00000
     63     -17.1952      2.00000
     64     -17.1790      2.00000
     65     -17.1753      2.00000
     66     -17.1612      2.00000
     67     -17.1544      2.00000
     68     -17.1482      2.00000
     69     -17.1431      2.00000
     70     -17.1377      2.00000
     71     -17.1282      2.00000
     72     -17.1162      2.00000
     73     -17.1155      2.00000
     74     -17.1103      2.00000
     75     -17.1059      2.00000
     76     -17.0863      2.00000
     77     -17.0768      2.00000
     78     -17.0668      2.00000
     79     -17.0572      2.00000
     80     -17.0524      2.00000
     81     -17.0510      2.00000
     82     -17.0476      2.00000
     83     -17.0354      2.00000
     84     -17.0310      2.00000
     85     -17.0189      2.00000
     86     -17.0094      2.00000
     87     -17.0073      2.00000
     88     -16.9932      2.00000
     89     -16.9882      2.00000
     90     -16.9731      2.00000
     91     -16.9577      2.00000
     92     -16.9522      2.00000
     93     -16.9393      2.00000
     94     -16.9388      2.00000
     95     -16.9308      2.00000
     96     -16.9180      2.00000
     97     -16.9110      2.00000
     98     -16.9067      2.00000
     99     -16.9019      2.00000
    100     -16.8962      2.00000
    101     -16.8910      2.00000
    102     -16.8885      2.00000
    103     -16.8853      2.00000
    104     -16.8783      2.00000
    105     -16.8732      2.00000
    106     -16.8719      2.00000
    107     -16.8673      2.00000
    108     -16.8583      2.00000
    109     -16.8552      2.00000
    110     -16.8523      2.00000
    111     -16.8491      2.00000
    112     -16.8421      2.00000
    113     -16.8362      2.00000
    114     -16.8295      2.00000
    115     -16.8206      2.00000
    116     -16.8051      2.00000
    117     -16.8019      2.00000
    118     -16.7928      2.00000
    119     -16.7876      2.00000
    120     -16.7829      2.00000
    121     -16.7788      2.00000
    122     -16.7571      2.00000
    123     -16.7292      2.00000
    124     -16.7272      2.00000
    125     -16.7123      2.00000
    126     -16.7102      2.00000
    127     -16.6928      2.00000
    128     -16.6725      2.00000
    129     -16.6700      2.00000
    130     -16.6608      2.00000
    131     -16.6453      2.00000
    132     -16.6375      2.00000
    133     -16.6269      2.00000
    134     -16.6227      2.00000
    135     -16.6193      2.00000
    136     -16.6192      2.00000
    137     -16.6034      2.00000
    138     -16.5997      2.00000
    139     -15.5216      2.00000
    140     -15.4860      2.00000
    141     -15.4390      2.00000
    142     -15.4270      2.00000
    143     -15.4182      2.00000
    144     -15.4138      2.00000
    145     -15.3921      2.00000
    146     -15.3845      2.00000
    147     -15.3717      2.00000
    148     -15.3555      2.00000
    149     -15.3536      2.00000
    150     -15.3441      2.00000
    151     -15.3373      2.00000
    152     -15.3190      2.00000
    153     -15.3087      2.00000
    154     -15.3081      2.00000
    155     -15.3017      2.00000
    156     -15.2990      2.00000
    157     -15.2629      2.00000
    158     -15.2599      2.00000
    159     -15.2560      2.00000
    160     -15.2452      2.00000
    161     -15.2136      2.00000
    162     -15.2121      2.00000
    163     -15.2098      2.00000
    164     -15.2070      2.00000
    165     -15.2014      2.00000
    166     -15.1957      2.00000
    167     -15.1767      2.00000
    168     -15.1754      2.00000
    169     -15.1690      2.00000
    170     -15.1584      2.00000
    171     -15.1282      2.00000
    172     -15.1271      2.00000
    173     -15.1167      2.00000
    174     -15.1105      2.00000
    175     -15.1041      2.00000
    176     -15.0963      2.00000
    177     -15.0921      2.00000
    178     -15.0838      2.00000
    179     -15.0723      2.00000
    180     -15.0709      2.00000
    181     -15.0657      2.00000
    182     -15.0605      2.00000
    183     -15.0529      2.00000
    184     -15.0473      2.00000
    185     -15.0426      2.00000
    186     -15.0397      2.00000
    187     -15.0372      2.00000
    188     -15.0033      2.00000
    189     -14.9991      2.00000
    190     -14.9744      2.00000
    191     -14.9535      2.00000
    192     -14.9476      2.00000
    193     -14.9053      2.00000
    194     -14.7873      2.00000
    195     -14.7758      2.00000
    196     -14.6679      2.00000
    197     -14.6362      2.00000
    198     -14.5899      2.00000
    199      -5.1945      2.00000
    200      -5.1260      2.00000
    201      -5.0848      2.00000
    202      -5.0795      2.00000
    203      -5.0096      2.00000
    204      -5.0019      2.00000
    205      -4.9957      2.00000
    206      -4.9304      2.00000
    207      -4.9263      2.00000
    208      -4.9208      2.00000
    209      -4.9108      2.00000
    210      -4.9056      2.00000
    211      -4.8561      2.00000
    212      -4.8475      2.00000
    213      -4.8226      2.00000
    214      -4.7880      2.00000
    215      -4.7854      2.00000
    216      -4.7370      2.00000
    217      -3.3417      2.00000
    218      -3.2900      2.00000
    219      -3.2473      2.00000
    220      -3.2200      2.00000
    221      -3.1985      2.00000
    222      -3.1953      2.00000
    223      -3.1706      2.00000
    224      -3.0046      2.00000
    225      -2.9835      2.00000
    226      -2.9744      2.00000
    227      -2.9688      2.00000
    228      -2.9578      2.00000
    229      -2.9551      2.00000
    230      -2.9331      2.00000
    231      -2.8987      2.00000
    232      -2.8919      2.00000
    233      -2.8767      2.00000
    234      -2.8692      2.00000
    235      -2.8622      2.00000
    236      -2.8550      2.00000
    237      -2.8467      2.00000
    238      -2.8260      2.00000
    239      -2.8180      2.00000
    240      -2.8014      2.00000
    241      -2.7943      2.00000
    242      -2.7834      2.00000
    243      -2.7339      2.00000
    244      -2.6849      2.00000
    245      -2.6588      2.00000
    246      -2.6464      2.00000
    247      -2.6405      2.00000
    248      -2.6182      2.00000
    249      -2.6120      2.00000
    250      -2.6063      2.00000
    251      -2.5881      2.00000
    252      -2.5750      2.00000
    253      -2.5620      2.00000
    254      -2.5402      2.00000
    255      -2.4960      2.00000
    256      -2.4805      2.00000
    257      -2.4698      2.00000
    258      -2.4531      2.00000
    259      -2.4454      2.00000
    260      -2.4304      2.00000
    261      -2.4238      2.00000
    262      -2.4177      2.00000
    263      -2.3957      2.00000
    264      -2.3845      2.00000
    265      -2.3690      2.00000
    266      -2.3517      2.00000
    267      -2.3449      2.00000
    268      -2.3310      2.00000
    269      -2.3264      2.00000
    270      -2.3232      2.00000
    271      -2.2823      2.00000
    272      -2.2735      2.00000
    273      -2.2137      2.00000
    274      -2.0398      2.00000
    275      -1.8997      2.00000
    276      -1.7218      2.00000
    277      -1.0617      2.00000
    278      -1.0033      2.00000
    279      -0.9927      2.00000
    280      -0.9830      2.00000
    281      -0.9774      2.00000
    282      -0.9708      2.00000
    283      -0.9534      2.00000
    284      -0.8430      2.00000
    285      -0.8342      2.00000
    286      -0.8228      2.00000
    287      -0.7976      2.00000
    288      -0.7924      2.00000
    289      -0.7775      2.00000
    290      -0.7731      2.00000
    291      -0.7479      2.00000
    292      -0.6908      2.00000
    293      -0.6683      2.00000
    294      -0.6222      2.00000
    295      -0.6135      2.00000
    296      -0.5961      2.00000
    297      -0.5737      2.00000
    298      -0.5704      2.00000
    299      -0.5614      2.00000
    300      -0.5546      2.00000
    301      -0.5503      2.00000
    302      -0.5331      2.00000
    303      -0.5309      2.00000
    304      -0.4942      2.00000
    305      -0.4867      2.00000
    306      -0.4772      2.00000
    307      -0.4733      2.00000
    308      -0.4728      2.00000
    309      -0.4539      2.00000
    310      -0.4450      2.00000
    311      -0.4388      2.00000
    312      -0.4285      2.00000
    313      -0.4083      2.00000
    314      -0.4003      2.00000
    315      -0.3944      2.00000
    316      -0.3508      2.00000
    317      -0.3429      2.00000
    318      -0.3304      2.00000
    319      -0.3222      2.00000
    320      -0.3163      2.00000
    321      -0.3049      2.00000
    322      -0.2995      2.00000
    323      -0.2845      2.00000
    324      -0.2516      2.00000
    325      -0.2472      2.00000
    326      -0.2436      2.00000
    327      -0.2126      2.00000
    328      -0.1984      2.00000
    329      -0.1945      2.00000
    330      -0.1549      2.00000
    331      -0.1024      2.00000
    332      -0.0915      2.00000
    333      -0.0505      2.00000
    334      -0.0463      2.00000
    335      -0.0408      2.00000
    336      -0.0326      2.00000
    337       0.0259      2.00000
    338       0.0520      2.00000
    339       0.0599      2.00000
    340       0.0984      2.00000
    341       0.1101      2.00000
    342       0.1149      2.00000
    343       0.1484      2.00000
    344       0.1536      2.00000
    345       0.1639      2.00000
    346       0.1673      2.00000
    347       0.1755      2.00000
    348       0.1895      2.00000
    349       0.2110      2.00000
    350       0.2145      2.00000
    351       0.2216      2.00000
    352       0.2312      2.00000
    353       0.2694      2.00000
    354       0.3094      2.00000
    355       0.3188      2.00000
    356       0.3356      2.00000
    357       0.3375      2.00000
    358       0.4225      2.00000
    359       0.4296      2.00000
    360       0.4557      2.00000
    361       0.4854      2.00000
    362       0.4879      2.00000
    363       0.5040      2.00000
    364       0.5091      2.00000
    365       0.5193      2.00000
    366       0.5644      2.00000
    367       0.8347      2.00000
    368       0.8825      2.00000
    369       0.9138      2.00000
    370       0.9346      2.00000
    371       0.9439      2.00000
    372       0.9645      2.00000
    373       0.9995      2.00000
    374       1.0421      2.00000
    375       1.0512      2.00000
    376       1.0898      2.00000
    377       1.0936      2.00000
    378       1.1009      2.00000
    379       1.1358      2.00000
    380       1.1403      2.00000
    381       1.1592      2.00000
    382       1.1790      2.00000
    383       1.1823      2.00000
    384       1.1922      2.00000
    385       1.1947      2.00000
    386       1.2074      2.00000
    387       1.2218      2.00000
    388       1.2351      2.00000
    389       1.2434      2.00000
    390       1.2581      2.00000
    391       1.2625      2.00000
    392       1.2706      2.00000
    393       1.2862      2.00000
    394       1.2929      2.00000
    395       1.3016      2.00000
    396       1.3213      2.00000
    397       1.3420      2.00000
    398       1.3472      2.00000
    399       1.3517      2.00000
    400       1.3624      2.00000
    401       1.3804      2.00000
    402       1.3889      2.00000
    403       1.4102      2.00000
    404       1.4159      2.00000
    405       1.4393      2.00000
    406       1.4483      2.00000
    407       1.4677      2.00000
    408       1.4782      2.00000
    409       1.4854      2.00000
    410       1.4909      2.00000
    411       1.5061      2.00000
    412       1.5262      2.00000
    413       1.5387      2.00000
    414       1.5456      2.00000
    415       1.5523      2.00000
    416       1.5650      2.00000
    417       1.5774      2.00000
    418       1.5896      2.00000
    419       1.5928      2.00000
    420       1.6075      2.00000
    421       1.6123      2.00000
    422       1.6277      2.00000
    423       1.6345      2.00000
    424       1.6626      2.00000
    425       1.6715      2.00000
    426       1.7390      2.00000
    427       1.7681      2.00000
    428       1.7751      2.00000
    429       1.7924      2.00000
    430       1.7988      2.00000
    431       1.8014      2.00000
    432       1.8218      2.00000
    433       7.6665      0.00000
    434       8.0878      0.00000
    435       8.1177      0.00000
    436       8.1591      0.00000
    437       8.2611      0.00000
    438       8.4122      0.00000
    439       8.4365      0.00000
    440       8.4626      0.00000
    441       8.4717      0.00000
    442       8.4829      0.00000
    443       8.5068      0.00000
    444       8.5556      0.00000
    445       8.5627      0.00000
    446       8.6085      0.00000
    447       8.6270      0.00000
    448       8.6617      0.00000
    449       8.6703      0.00000
    450       8.7509      0.00000
    451       8.7665      0.00000
    452       8.7967      0.00000
    453       8.8313      0.00000
    454       8.8561      0.00000
    455       8.8705      0.00000
    456       8.8786      0.00000
    457       8.8875      0.00000
    458       8.8995      0.00000
    459       8.9193      0.00000
    460       8.9333      0.00000
    461       8.9484      0.00000
    462       8.9775      0.00000
    463       8.9906      0.00000
    464       8.9944      0.00000
    465       9.0169      0.00000
    466       9.0639      0.00000
    467       9.0761      0.00000
    468       9.0919      0.00000
    469       9.1251      0.00000
    470       9.1325      0.00000
    471       9.1419      0.00000
    472       9.1577      0.00000
    473       9.1741      0.00000
    474       9.1860      0.00000
    475       9.2053      0.00000
    476       9.2180      0.00000
    477       9.2401      0.00000
    478       9.2471      0.00000
    479       9.2676      0.00000
    480       9.2828      0.00000
    481       9.2906      0.00000
    482       9.3129      0.00000
    483       9.3293      0.00000
    484       9.3441      0.00000
    485       9.3541      0.00000
    486       9.3599      0.00000
    487       9.3636      0.00000
    488       9.3798      0.00000
    489       9.3827      0.00000
    490       9.3956      0.00000
    491       9.4104      0.00000
    492       9.4155      0.00000
    493       9.4258      0.00000
    494       9.4359      0.00000
    495       9.4454      0.00000
    496       9.4569      0.00000
    497       9.4609      0.00000
    498       9.4699      0.00000
    499       9.4718      0.00000
    500       9.4839      0.00000
    501       9.4981      0.00000
    502       9.5063      0.00000
    503       9.5111      0.00000
    504       9.5437      0.00000
    505       9.5662      0.00000
    506       9.5751      0.00000
    507       9.5886      0.00000
    508       9.6022      0.00000
    509       9.6408      0.00000
    510       9.6502      0.00000
    511       9.6674      0.00000
    512       9.6924      0.00000
    513       9.7156      0.00000
    514       9.7168      0.00000
    515       9.7414      0.00000
    516       9.7470      0.00000
    517       9.7599      0.00000
    518       9.7847      0.00000
    519       9.8176      0.00000
    520       9.8337      0.00000
    521       9.8390      0.00000
    522       9.8543      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.587  -0.026   0.065  10.336
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.049  -0.062  -0.026   0.065  10.336   0.034  -0.087 -12.291
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.096   0.255   0.148  -0.042   0.112   0.065
  0.521   0.137  -0.090   0.239   0.137  -0.023   0.062   0.036
 -0.096  -0.090   2.214  -0.047  -0.038   0.267  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.148   0.137  -0.038   0.103   2.248  -0.028   0.073   0.294
 -0.042  -0.023   0.267  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.28467-16858.59366-15861.55505    21.41346   -30.73949    41.57718
  Hartree  5620.43759  5605.43587  6058.09216    10.72020   -18.51880     5.55468
  E(xc)   -4053.08270 -4053.23777 -4048.51936     0.06789    -0.02329     0.26871
  Local   -2051.87737 -2013.85018 -3380.85226   -31.12109    49.30634   -30.42949
  n-local -2179.98352 -2180.93387 -2195.73883    -0.12833    -0.29391    -0.72166
  augment  1163.81403  1164.40386  1164.28899    -0.00329     0.03302    -0.98666
  Kinetic 15122.82855 15133.77713 15059.40531    -0.40906     0.27159   -15.33050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.18697   -44.03749   -45.91791     0.53978     0.03547    -0.06773
  in kB     -46.14287   -43.06307   -44.90189     0.52784     0.03468    -0.06623
  external pressure =      -44.70 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
 -----------------------------------------------------------------------------------------------
   0.877E+02 0.403E+01 0.104E+03   -.104E+03 0.642E+01 -.132E+03   0.158E+02 -.104E+02 0.274E+02   -.107E-03 -.702E-04 0.194E-03
   0.809E+02 -.165E+01 0.948E+02   -.957E+02 0.128E+02 -.123E+03   0.147E+02 -.112E+02 0.281E+02   -.738E-05 -.151E-04 0.290E-04
   0.898E+02 0.492E+01 0.111E+03   -.107E+03 0.477E+01 -.139E+03   0.167E+02 -.969E+01 0.273E+02   0.273E-04 -.225E-04 -.100E-03
   -.861E+02 -.434E+01 -.113E+03   0.101E+03 -.632E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   -.111E-03 -.278E-04 0.924E-04
   -.822E+02 0.214E+01 -.942E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   0.578E-05 -.245E-04 -.805E-04
   -.839E+02 0.284E+00 -.993E+02   0.993E+02 -.112E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   -.143E-03 -.499E-04 -.500E-05
   -.467E+02 0.775E+02 0.106E+03   0.473E+02 -.975E+02 -.133E+03   -.502E+00 0.200E+02 0.270E+02   -.111E-03 0.121E-03 0.795E-04
   -.388E+02 0.741E+02 0.866E+02   0.364E+02 -.933E+02 -.114E+03   0.238E+01 0.192E+02 0.273E+02   0.118E-03 0.147E-04 0.309E-04
   -.489E+02 0.768E+02 0.110E+03   0.491E+02 -.964E+02 -.138E+03   -.208E+00 0.197E+02 0.271E+02   0.550E-04 -.376E-04 -.817E-04
   0.451E+02 -.784E+02 -.115E+03   -.463E+02 0.986E+02 0.142E+03   0.115E+01 -.202E+02 -.270E+02   0.164E-04 -.720E-04 0.254E-05
   0.391E+02 -.743E+02 -.935E+02   -.369E+02 0.933E+02 0.121E+03   -.221E+01 -.190E+02 -.277E+02   0.595E-04 0.148E-04 -.196E-03
   0.421E+02 -.755E+02 -.952E+02   -.405E+02 0.950E+02 0.122E+03   -.157E+01 -.195E+02 -.271E+02   0.620E-04 0.540E-04 0.147E-04
   -.398E+02 -.791E+02 0.106E+03   0.564E+02 0.892E+02 -.133E+03   -.165E+02 -.101E+02 0.272E+02   -.862E-04 0.473E-04 0.237E-03
   -.433E+02 -.692E+02 0.839E+02   0.608E+02 0.765E+02 -.111E+03   -.175E+02 -.735E+01 0.272E+02   -.703E-04 -.399E-04 -.382E-04
   -.406E+02 -.801E+02 0.111E+03   0.573E+02 0.900E+02 -.138E+03   -.167E+02 -.989E+01 0.272E+02   -.123E-03 0.515E-04 -.139E-03
   0.384E+02 0.797E+02 -.115E+03   -.547E+02 -.902E+02 0.142E+03   0.163E+02 0.106E+02 -.272E+02   -.663E-04 -.782E-05 -.587E-04
   0.429E+02 0.702E+02 -.940E+02   -.602E+02 -.777E+02 0.122E+03   0.173E+02 0.748E+01 -.278E+02   -.796E-04 0.605E-04 -.203E-03
   0.430E+02 0.733E+02 -.945E+02   -.603E+02 -.816E+02 0.122E+03   0.174E+02 0.827E+01 -.272E+02   0.129E-04 -.584E-04 -.313E-04
   -.852E+02 0.215E+01 0.951E+02   0.103E+03 -.117E+02 -.121E+03   -.181E+02 0.956E+01 0.261E+02   -.326E-04 0.457E-04 0.108E-03
   -.106E+03 -.773E+01 0.103E+03   0.125E+03 -.849E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.697E-05 -.243E-04 0.553E-04
   -.977E+02 -.543E+01 0.105E+03   0.116E+03 -.317E+01 -.132E+03   -.187E+02 0.859E+01 0.265E+02   0.149E-03 -.542E-04 0.242E-04
   0.870E+02 -.487E-01 -.104E+03   -.105E+03 0.977E+01 0.130E+03   0.179E+02 -.971E+01 -.264E+02   -.248E-03 -.175E-03 0.159E-03
   0.106E+03 0.842E+01 -.107E+03   -.126E+03 -.295E+00 0.133E+03   0.192E+02 -.813E+01 -.263E+02   0.197E-04 -.356E-04 0.704E-04
   0.909E+02 0.146E+01 -.957E+02   -.108E+03 0.874E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   -.748E-04 -.251E-04 -.103E-03
   0.430E+02 -.735E+02 0.958E+02   -.424E+02 0.925E+02 -.124E+03   -.581E+00 -.190E+02 0.278E+02   0.518E-04 0.789E-04 0.387E-04
   0.593E+02 -.865E+02 0.104E+03   -.611E+02 0.107E+03 -.130E+03   0.179E+01 -.203E+02 0.266E+02   0.843E-04 0.450E-04 -.803E-04
   0.534E+02 -.804E+02 0.105E+03   -.545E+02 0.100E+03 -.132E+03   0.107E+01 -.199E+02 0.268E+02   0.659E-04 -.442E-04 -.129E-03
   -.452E+02 0.737E+02 -.102E+03   0.450E+02 -.930E+02 0.130E+03   0.175E+00 0.193E+02 -.276E+02   0.785E-04 0.676E-04 0.119E-03
   -.596E+02 0.865E+02 -.106E+03   0.611E+02 -.107E+03 0.133E+03   -.159E+01 0.202E+02 -.266E+02   -.107E-04 -.826E-04 0.125E-04
   -.468E+02 0.766E+02 -.966E+02   0.464E+02 -.962E+02 0.124E+03   0.443E+00 0.196E+02 -.273E+02   0.579E-04 0.126E-04 0.165E-04
   0.429E+02 0.781E+02 0.950E+02   -.603E+02 -.876E+02 -.122E+03   0.174E+02 0.953E+01 0.274E+02   -.338E-04 -.347E-04 0.128E-03
   0.456E+02 0.961E+02 0.104E+03   -.624E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   0.245E-04 0.474E-04 -.284E-04
   0.439E+02 0.877E+02 0.105E+03   -.610E+02 -.989E+02 -.131E+03   0.170E+02 0.111E+02 0.266E+02   -.681E-04 0.160E-04 -.385E-04
   -.425E+02 -.784E+02 -.101E+03   0.599E+02 0.881E+02 0.128E+03   -.174E+02 -.974E+01 -.272E+02   0.326E-04 0.215E-04 0.948E-04
   -.459E+02 -.971E+02 -.106E+03   0.630E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   -.460E-04 0.277E-04 0.751E-05
   -.437E+02 -.796E+02 -.965E+02   0.611E+02 0.890E+02 0.124E+03   -.174E+02 -.948E+01 -.272E+02   -.325E-05 0.242E-04 -.708E-04
   -.615E+02 -.282E+02 0.390E+01   0.869E+02 0.480E+02 -.450E+01   -.254E+02 -.198E+02 0.606E+00   -.193E-05 -.271E-04 0.222E-03
   -.659E+02 -.244E+02 -.931E+00   0.920E+02 0.433E+02 -.407E+00   -.261E+02 -.189E+02 0.134E+01   -.112E-04 0.306E-04 -.719E-04
   -.634E+02 -.254E+02 0.101E+02   0.890E+02 0.448E+02 -.105E+02   -.257E+02 -.194E+02 0.455E+00   0.457E-04 0.151E-04 -.173E-03
   0.585E+02 0.312E+02 -.116E+02   -.838E+02 -.514E+02 0.120E+02   0.252E+02 0.202E+02 -.433E+00   0.128E-04 0.258E-04 0.963E-04
   0.642E+02 0.218E+02 0.126E+01   -.899E+02 -.407E+02 -.317E+00   0.258E+02 0.189E+02 -.944E+00   0.245E-04 0.340E-04 -.688E-04
   0.643E+02 0.262E+02 -.342E+00   -.902E+02 -.455E+02 0.115E+01   0.259E+02 0.194E+02 -.812E+00   0.201E-04 -.161E-05 -.244E-04
   0.562E+02 -.446E+02 -.147E+01   -.860E+02 0.569E+02 0.151E+01   0.298E+02 -.123E+02 -.325E-01   0.375E-04 0.457E-04 0.937E-04
   0.515E+02 -.432E+02 -.925E+01   -.807E+02 0.562E+02 0.862E+01   0.293E+02 -.130E+02 0.635E+00   -.522E-04 -.506E-05 0.234E-04
   0.542E+02 -.429E+02 0.787E+01   -.839E+02 0.554E+02 -.805E+01   0.297E+02 -.126E+02 0.178E+00   -.290E-04 0.103E-04 -.173E-03
   -.560E+02 0.460E+02 -.842E+01   0.860E+02 -.581E+02 0.841E+01   -.300E+02 0.121E+02 0.689E-02   -.354E-04 -.727E-05 0.784E-04
   -.513E+02 0.461E+02 0.467E+01   0.805E+02 -.590E+02 -.409E+01   -.293E+02 0.129E+02 -.583E+00   -.101E-03 -.409E-04 -.218E-03
   -.533E+02 0.412E+02 0.505E+01   0.830E+02 -.539E+02 -.475E+01   -.297E+02 0.127E+02 -.302E+00   -.665E-04 0.242E-04 -.227E-04
   0.549E+01 0.664E+02 0.214E+00   -.170E+01 -.985E+02 -.604E+00   -.379E+01 0.321E+02 0.392E+00   0.440E-04 0.180E-04 0.180E-03
   0.155E+02 0.677E+02 -.800E+01   -.119E+02 -.993E+02 0.755E+01   -.358E+01 0.316E+02 0.446E+00   0.558E-04 -.482E-04 0.198E-04
   0.848E+01 0.671E+02 0.803E+01   -.447E+01 -.991E+02 -.832E+01   -.401E+01 0.320E+02 0.288E+00   -.171E-04 0.702E-06 -.965E-04
   -.369E+01 -.657E+02 -.900E+01   -.458E-01 0.979E+02 0.947E+01   0.374E+01 -.321E+02 -.477E+00   -.293E-04 -.638E-04 0.500E-04
   -.122E+02 -.659E+02 0.398E+01   0.868E+01 0.977E+02 -.322E+01   0.350E+01 -.318E+02 -.765E+00   0.254E-04 -.419E-04 -.678E-04
   -.112E+02 -.681E+02 0.419E+01   0.718E+01 0.100E+03 -.384E+01   0.400E+01 -.319E+02 -.356E+00   0.482E-04 -.352E-04 -.115E-04
   -.872E+02 0.140E+02 -.847E+01   0.116E+03 0.647E+00 0.985E+01   -.285E+02 -.146E+02 -.139E+01   0.141E-04 -.822E-04 0.102E-03
   -.858E+02 0.113E+02 -.208E+02   0.114E+03 0.340E+01 0.236E+02   -.285E+02 -.147E+02 -.275E+01   0.148E-04 -.787E-04 0.996E-04
   -.849E+02 0.120E+02 0.421E+01   0.113E+03 0.298E+01 -.396E+01   -.283E+02 -.149E+02 -.254E+00   -.162E-04 -.161E-04 -.132E-03
   0.894E+02 -.153E+02 0.286E+01   -.118E+03 0.962E+00 -.490E+01   0.287E+02 0.143E+02 0.205E+01   0.845E-04 0.122E-03 -.739E-05
   0.884E+02 -.125E+02 0.148E+02   -.117E+03 -.213E+01 -.170E+02   0.287E+02 0.146E+02 0.227E+01   -.206E-04 -.438E-04 -.608E-04
   0.845E+02 -.109E+02 0.136E+02   -.113E+03 -.411E+01 -.154E+02   0.283E+02 0.150E+02 0.188E+01   0.713E-04 -.168E-03 0.939E-04
   0.344E+02 -.751E+02 0.562E+01   -.617E+02 0.916E+02 -.625E+01   0.273E+02 -.165E+02 0.627E+00   0.864E-04 -.219E-04 0.115E-03
   0.323E+02 -.837E+02 -.130E+02   -.594E+02 0.101E+03 0.147E+02   0.271E+02 -.177E+02 -.169E+01   0.147E-04 0.109E-04 0.160E-04
   0.326E+02 -.790E+02 0.784E+01   -.597E+02 0.961E+02 -.807E+01   0.271E+02 -.170E+02 0.224E+00   0.149E-04 -.339E-04 -.120E-03
   -.351E+02 0.717E+02 -.171E+02   0.623E+02 -.879E+02 0.183E+02   -.273E+02 0.162E+02 -.121E+01   0.710E-04 0.176E-06 0.420E-04
   -.341E+02 0.825E+02 0.116E+02   0.611E+02 -.100E+03 -.135E+02   -.270E+02 0.176E+02 0.188E+01   0.565E-04 0.116E-04 -.692E-04
   -.322E+02 0.810E+02 0.672E+01   0.594E+02 -.983E+02 -.763E+01   -.272E+02 0.173E+02 0.926E+00   -.239E-04 0.776E-06 -.481E-04
   0.478E+02 0.668E+02 -.111E+01   -.486E+02 -.987E+02 0.101E+01   0.761E+00 0.319E+02 0.905E-01   -.171E-03 0.279E-04 0.301E-03
   0.561E+02 0.738E+02 -.153E+02   -.578E+02 -.106E+03 0.172E+02   0.176E+01 0.324E+02 -.197E+01   0.280E-04 0.456E-04 -.941E-04
   0.524E+02 0.677E+02 0.621E+01   -.536E+02 -.997E+02 -.619E+01   0.123E+01 0.319E+02 -.178E-01   -.496E-04 -.319E-04 -.128E-03
   -.437E+02 -.666E+02 -.583E+01   0.441E+02 0.983E+02 0.606E+01   -.428E+00 -.317E+02 -.226E+00   -.567E-04 -.260E-04 0.990E-04
   -.541E+02 -.710E+02 0.125E+02   0.557E+02 0.103E+03 -.145E+02   -.165E+01 -.322E+02 0.207E+01   -.102E-03 -.104E-04 -.427E-04
   -.539E+02 -.704E+02 0.961E+01   0.552E+02 0.103E+03 -.109E+02   -.132E+01 -.322E+02 0.128E+01   0.381E-04 0.129E-03 -.487E-04
   0.131E+02 0.112E+01 0.430E+02   -.222E+02 -.173E+01 -.750E+02   0.913E+01 0.607E+00 0.320E+02   0.666E-03 -.475E-04 0.646E-03
   -.286E+01 -.493E+00 -.510E+02   0.429E+01 0.616E+00 0.829E+02   -.143E+01 -.123E+00 -.319E+02   -.144E-03 0.780E-04 -.962E-04
   -.232E+00 -.100E+00 0.320E+02   0.109E+00 0.149E+00 -.649E+02   0.122E+00 -.492E-01 0.329E+02   -.675E-04 -.167E-04 0.384E-03
   -.299E+02 -.351E+01 -.426E+02   0.478E+02 0.480E+01 0.706E+02   -.180E+02 -.129E+01 -.280E+02   0.438E-04 0.291E-04 0.238E-03
   0.648E-01 0.695E-01 0.465E+02   -.191E+00 -.720E-01 -.789E+02   0.127E+00 0.185E-02 0.324E+02   -.924E-05 0.143E-04 -.484E-03
   0.128E+01 0.159E+00 0.372E+02   -.227E+01 -.235E+00 -.694E+02   0.991E+00 0.757E-01 0.322E+02   -.194E-04 0.713E-04 -.659E-03
   0.101E+03 0.490E+02 0.499E+01   -.993E+02 -.493E+02 -.509E+01   -.202E+01 0.343E+00 0.100E+00   0.108E-04 -.284E-03 0.470E-03
   0.108E+03 0.496E+02 -.243E+02   -.106E+03 -.506E+02 0.243E+02   -.187E+01 0.108E+01 0.322E-01   -.131E-03 0.495E-04 0.343E-04
   0.106E+03 0.494E+02 0.159E+02   -.104E+03 -.500E+02 -.157E+02   -.199E+01 0.616E+00 -.167E+00   -.151E-04 -.355E-04 -.162E-03
   -.956E+02 -.530E+02 -.187E+02   0.936E+02 0.529E+02 0.189E+02   0.200E+01 0.461E-01 -.129E+00   0.750E-04 -.122E-03 0.316E-03
   -.109E+03 -.525E+02 0.208E+02   0.107E+03 0.535E+02 -.206E+02   0.186E+01 -.100E+01 -.145E+00   -.599E-04 0.325E-04 -.126E-03
   -.106E+03 -.479E+02 0.106E+02   0.104E+03 0.487E+02 -.106E+02   0.193E+01 -.789E+00 -.366E-02   -.362E-03 0.200E-03 -.275E-03
   -.864E+02 0.690E+02 0.487E+01   0.859E+02 -.669E+02 -.491E+01   0.411E+00 -.206E+01 0.352E-01   -.299E-03 -.144E-03 0.280E-03
   -.100E+03 0.690E+02 -.283E+02   0.100E+03 -.669E+02 0.282E+02   0.429E-02 -.208E+01 0.978E-01   -.421E-04 0.228E-04 -.399E-04
   -.938E+02 0.684E+02 0.154E+02   0.934E+02 -.663E+02 -.153E+02   0.412E+00 -.205E+01 -.166E+00   0.114E-03 -.486E-04 -.297E-03
   0.875E+02 -.693E+02 -.211E+02   -.868E+02 0.672E+02 0.208E+02   -.652E+00 0.210E+01 0.332E+00   0.857E-04 0.115E-03 -.315E-03
   0.975E+02 -.705E+02 0.220E+02   -.974E+02 0.683E+02 -.218E+02   -.205E-01 0.216E+01 -.166E+00   -.696E-05 -.510E-04 -.457E-03
   0.974E+02 -.674E+02 0.130E+02   -.970E+02 0.654E+02 -.130E+02   -.326E+00 0.201E+01 -.500E-01   -.818E-04 0.288E-04 -.340E-04
   -.984E+01 -.112E+03 0.508E+01   0.845E+01 0.110E+03 -.535E+01   0.140E+01 0.149E+01 0.268E+00   0.245E-04 0.472E-03 0.594E-03
   -.135E+02 -.120E+03 -.265E+02   0.116E+02 0.118E+03 0.264E+02   0.186E+01 0.107E+01 0.128E+00   0.483E-04 0.535E-04 0.130E-03
   -.106E+02 -.117E+03 0.149E+02   0.905E+01 0.116E+03 -.148E+02   0.154E+01 0.142E+01 -.118E+00   0.645E-04 0.132E-03 -.212E-04
   0.722E+01 0.110E+03 -.178E+02   -.592E+01 -.108E+03 0.182E+02   -.130E+01 -.168E+01 -.343E+00   0.213E-03 0.218E-03 0.196E-03
   0.998E+01 0.121E+03 0.217E+02   -.815E+01 -.120E+03 -.216E+02   -.183E+01 -.112E+01 -.180E+00   0.131E-03 0.315E-04 -.214E-03
   0.118E+02 0.116E+03 0.123E+02   -.101E+02 -.115E+03 -.122E+02   -.163E+01 -.127E+01 -.935E-01   -.110E-03 -.198E-04 -.255E-03
   0.123E+02 0.544E+01 -.675E+02   -.120E+02 -.526E+01 0.677E+02   -.321E+00 -.180E+00 -.184E+00   0.826E-04 -.558E-04 0.158E-03
   -.918E+00 0.182E+00 -.336E+02   0.912E+00 -.167E+00 0.340E+02   0.829E-02 -.140E-01 -.454E+00   0.609E-04 -.358E-04 -.250E-03
   -.205E+01 -.667E+00 -.469E+02   0.202E+01 0.738E+00 0.472E+02   0.279E-01 -.699E-01 -.252E+00   0.935E-04 0.254E-03 0.240E-03
   0.319E+01 0.227E+01 0.288E+02   -.315E+01 -.242E+01 -.293E+02   -.422E-01 0.147E+00 0.466E+00   -.664E-04 0.118E-04 0.493E-04
   0.573E+00 -.247E+00 0.644E+02   -.570E+00 0.232E+00 -.645E+02   -.388E-02 0.131E-01 0.122E+00   -.702E-05 -.763E-04 -.226E-03
   -.680E+01 -.431E+01 0.550E+02   0.661E+01 0.420E+01 -.553E+02   0.186E+00 0.101E+00 0.277E+00   0.152E-03 -.210E-03 0.650E-04
   0.410E+01 0.696E+01 -.569E+02   -.401E+01 -.696E+01 0.571E+02   -.829E-01 0.229E-02 -.204E+00   -.112E-03 -.108E-03 0.306E-03
   0.109E+01 0.483E+01 -.504E+02   -.110E+01 -.479E+01 0.504E+02   0.162E-01 -.317E-01 -.252E-01   0.142E-04 0.472E-04 -.189E-03
   -.538E+00 0.120E+01 -.432E+02   0.527E+00 -.116E+01 0.434E+02   0.118E-01 -.431E-01 -.161E+00   0.973E-04 -.454E-04 -.344E-03
   -.668E+01 -.601E+01 0.425E+02   0.651E+01 0.606E+01 -.428E+02   0.171E+00 -.530E-01 0.255E+00   -.152E-03 -.962E-04 0.202E-03
   0.174E+01 -.124E+01 0.467E+02   -.170E+01 0.118E+01 -.467E+02   -.413E-01 0.531E-01 -.407E-01   -.892E-05 -.736E-04 -.832E-04
   -.162E+01 -.289E+01 0.595E+02   0.161E+01 0.288E+01 -.596E+02   0.150E-01 0.138E-01 0.160E+00   -.134E-07 0.590E-04 -.983E-04
   0.844E+01 0.406E+02 -.204E+01   -.936E+01 -.400E+02 0.202E+01   0.921E+00 -.602E+00 0.194E-01   -.167E-03 -.174E-03 0.272E-03
   0.971E+01 0.382E+02 -.838E+01   -.109E+02 -.374E+02 0.827E+01   0.117E+01 -.790E+00 0.107E+00   0.783E-04 -.815E-04 0.652E-04
   0.969E+01 0.410E+02 0.665E+01   -.108E+02 -.403E+02 -.648E+01   0.109E+01 -.677E+00 -.172E+00   -.340E-04 -.429E-04 -.103E-03
   -.725E+01 -.388E+02 -.380E+01   0.807E+01 0.383E+02 0.401E+01   -.824E+00 0.489E+00 -.209E+00   -.197E-05 -.202E-04 0.978E-04
   -.868E+01 -.396E+02 0.632E+01   0.973E+01 0.388E+02 -.619E+01   -.106E+01 0.794E+00 -.135E+00   0.458E-05 -.920E-04 -.336E-04
   -.988E+01 -.396E+02 0.551E+01   0.109E+02 0.390E+02 -.544E+01   -.104E+01 0.675E+00 -.717E-01   0.324E-04 -.161E-03 -.232E-04
   -.384E+02 -.108E+02 0.266E+01   0.384E+02 0.955E+01 -.254E+01   -.577E-02 0.127E+01 -.120E+00   0.910E-04 0.580E-04 0.199E-03
   -.404E+02 -.142E+02 -.850E+01   0.402E+02 0.130E+02 0.840E+01   0.220E+00 0.128E+01 0.983E-01   0.939E-04 -.928E-05 0.153E-04
   -.404E+02 -.115E+02 0.736E+01   0.404E+02 0.102E+02 -.720E+01   0.522E-01 0.131E+01 -.164E+00   0.101E-03 -.196E-04 -.111E-03
   0.363E+02 0.107E+02 -.105E+02   -.364E+02 -.930E+01 0.103E+02   0.110E+00 -.139E+01 0.136E+00   0.713E-04 0.445E-05 -.394E-04
   0.390E+02 0.116E+02 0.552E+01   -.388E+02 -.103E+02 -.536E+01   -.162E+00 -.136E+01 -.153E+00   0.813E-04 0.558E-04 -.216E-03
   0.408E+02 0.131E+02 0.474E+01   -.407E+02 -.119E+02 -.462E+01   -.130E+00 -.118E+01 -.111E+00   0.128E-03 0.357E-04 -.775E-04
   0.309E+02 -.295E+02 0.103E+01   -.298E+02 0.301E+02 -.908E+00   -.116E+01 -.586E+00 -.124E+00   -.119E-03 0.253E-04 0.242E-03
   0.311E+02 -.281E+02 -.100E+02   -.299E+02 0.285E+02 0.998E+01   -.119E+01 -.396E+00 0.513E-01   -.106E-03 0.476E-04 -.800E-04
   0.310E+02 -.292E+02 0.680E+01   -.298E+02 0.298E+02 -.666E+01   -.117E+01 -.608E+00 -.130E+00   -.510E-04 0.286E-04 -.209E-03
   -.295E+02 0.305E+02 -.818E+01   0.283E+02 -.312E+02 0.803E+01   0.115E+01 0.711E+00 0.156E+00   -.538E-04 -.218E-04 0.172E-03
   -.303E+02 0.281E+02 0.598E+01   0.290E+02 -.286E+02 -.581E+01   0.128E+01 0.535E+00 -.166E+00   -.147E-03 0.583E-04 -.107E-03
   -.307E+02 0.289E+02 0.590E+01   0.297E+02 -.293E+02 -.577E+01   0.106E+01 0.452E+00 -.124E+00   -.824E-04 0.953E-04 0.269E-05
   0.278E+02 0.758E+00 0.600E+02   -.320E+02 -.108E+01 -.665E+02   0.426E+01 0.322E+00 0.652E+01   -.367E-04 -.159E-05 -.668E-04
   -.256E+00 -.157E-01 -.697E+02   0.285E+00 0.170E-01 0.775E+02   -.275E-01 -.161E-02 -.789E+01   -.328E-05 0.417E-05 0.185E-04
   -.152E+01 -.802E-01 -.711E+02   0.175E+01 0.923E-01 0.790E+02   -.228E+00 -.127E-01 -.784E+01   0.611E-05 0.535E-05 0.403E-04
   -.154E+02 -.813E+00 -.685E+02   0.176E+02 0.963E+00 0.759E+02   -.217E+01 -.149E+00 -.747E+01   0.392E-04 -.156E-05 0.125E-04
   0.205E+01 0.201E-01 0.677E+02   -.239E+01 -.407E-01 -.755E+02   0.337E+00 0.199E-01 0.784E+01   -.199E-05 0.728E-05 0.461E-04
   -.321E+00 0.651E-01 -.757E+02   0.349E+00 -.773E-01 0.835E+02   -.257E-01 0.124E-01 -.786E+01   -.705E-06 0.440E-06 -.512E-04
 -----------------------------------------------------------------------------------------------
   0.658E+01 0.224E+00 -.519E+02   -.575E-12 -.217E-12 0.128E-12   -.658E+01 -.226E+00 0.519E+02   -.266E-03 -.130E-03 -.167E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93364      0.73164      0.42467        -0.003079     -0.001152      0.002084
      2.97604      0.75014      7.31123         0.003301      0.000322     -0.001196
      2.87318      0.69773     14.27567        -0.000090     -0.001024     -0.000755
      1.83837      7.53300      6.45073         0.001524      0.001735      0.001320
      1.80392      7.51639     13.35872        -0.000117      0.000647      0.000657
      1.84015      7.53101     20.26756         0.002042      0.000541     -0.000891
      7.54798      2.09932      0.47077         0.008051     -0.003866      0.003195
      7.41555      2.18451      7.34743         0.000856     -0.002025      0.000007
      7.52873      2.12081     14.28387         0.004299     -0.003082      0.001503
     -2.79559      6.19330      6.38413         0.000277      0.000601      0.000493
     -2.64301      6.09048     13.35519        -0.001805      0.003763     -0.001076
     -2.66607      6.11230     20.24441        -0.004556      0.004453     -0.001008
      3.94574      5.46250      0.47360        -0.001447      0.012392      0.004836
      3.94413      5.30826      7.35838        -0.000762      0.001893      0.001239
      3.94599      5.45441     14.28611        -0.001192      0.004786      0.001590
      0.84458      2.78869      6.38729        -0.000506     -0.002976     -0.001910
      0.83551      2.93860     13.35321         0.000520     -0.004134     -0.002060
      0.83829      2.91373     20.24099        -0.000950     -0.007049     -0.002107
      2.00468      7.60523      3.95175         0.002941      0.002143      0.001164
      1.99610      7.62822     10.86709         0.002516      0.000519      0.000860
      1.99741      7.62531     17.77000        -0.002474     -0.003068     -0.001551
      2.82253      0.68517      2.92608         0.005047      0.003880      0.002025
      2.74814      0.62738      9.80459        -0.004189     -0.003409     -0.002575
      2.86845      0.70372     16.77881         0.001598      0.000747     -0.000407
     -2.71627      6.11711      3.88241         0.001268     -0.001961      0.000405
     -2.81323      6.17689     10.86093         0.005033     -0.002961     -0.002029
     -2.77290      6.14755     17.74621         0.004190     -0.003348     -0.001990
      7.51490      2.15393      2.97686        -0.006498      0.006294      0.003188
      7.58164      2.10909      9.83913        -0.003817      0.002099      0.000536
      7.49953      2.14124     16.78735        -0.003339      0.003419      0.001397
      0.82631      2.86036      3.88516        -0.000400      0.003068     -0.001783
      0.82572      2.73992     10.85935        -0.001077      0.004067     -0.003049
      0.83410      2.78744     17.74245        -0.001840      0.005379     -0.002293
      3.95997      5.42166      2.97874         0.000498     -0.009089      0.003719
      3.95207      5.50910      9.84921         0.000831     -0.005075      0.001977
      3.96301      5.42684     16.78913        -0.000258     -0.005420      0.001375
     -0.85097      4.03498      1.69097        -0.000779      0.001594      0.000812
     -0.83088      4.02516      8.58219        -0.000031     -0.000754     -0.001768
     -0.84705      4.02868     15.52528        -0.000455      0.000885     -0.000132
      5.63635      4.23991      5.16813        -0.000057     -0.000171      0.001522
      5.61815      4.24767     12.10646         0.000481      0.001338      0.001597
      5.62993      4.23806     19.01100        -0.001552      0.001782      0.000515
      1.71319      5.51562      1.73006        -0.000919      0.001025      0.003102
      1.71225      5.52318      8.61779         0.000114      0.000540      0.002682
      1.71506      5.52763     15.54309        -0.000680     -0.000894      0.001466
      3.07776      2.77154      5.13491        -0.000438      0.000763     -0.001908
      3.06670      2.73551     12.08718        -0.000669     -0.000482     -0.004316
      3.07466      2.76143     18.98310        -0.001079     -0.000562     -0.002517
     -0.86584      6.98910      1.68903        -0.000266      0.000136      0.002060
     -0.87239      6.98557      8.58474         0.002127     -0.000489     -0.000419
     -0.85850      6.99117     15.52933         0.001072      0.000224      0.000635
      5.66736      1.28919      5.17868        -0.002461     -0.000370     -0.000313
      5.64632      1.28731     12.10004         0.001428      0.000735     -0.000365
      5.64036      1.27976     19.00762         0.002258     -0.000655     -0.001427
      5.03511      1.01799      1.76445         0.001173     -0.000400     -0.006043
      5.01403      1.02249      8.73649        -0.000798      0.000204      0.004986
      5.02512      1.03191     15.53926         0.000557      0.000400     -0.001679
     -0.23869      7.26408      5.07297         0.002510     -0.001751      0.000367
     -0.25561      7.25695     11.96302         0.001189      0.000784     -0.000976
     -0.23337      7.23784     18.89917        -0.000315     -0.000487      0.004385
      6.14867      3.81004      1.67844        -0.000889     -0.000239     -0.010836
      6.15869      3.86459      8.70647         0.000063      0.001140     -0.003937
      6.14869      3.82962     15.51870        -0.000413     -0.000895     -0.005509
     -1.36425      4.47860      5.20965         0.000163     -0.000673      0.002713
     -1.37644      4.42442     11.98367         0.000843     -0.000530      0.005714
     -1.36388      4.42403     18.93443        -0.000802     -0.000033      0.006272
      3.17500      3.40763      1.70578        -0.001483      0.001132     -0.009396
      3.13476      3.38911      8.73405        -0.000029     -0.000923     -0.003641
      3.16326      3.40957     15.53185        -0.000032     -0.000501     -0.004164
      1.60230      4.86459      5.17165        -0.000456      0.000179      0.002346
      1.63409      4.86470     11.97165        -0.000712      0.000317      0.003329
      1.63043      4.87865     18.91273         0.000175     -0.000314      0.005252
      0.04131      0.00049      1.80042         0.002647     -0.000481      0.007821
      4.75255      8.27027      8.21746        -0.001888      0.000338      0.000474
      0.00385     -0.00005     15.71635        -0.000539     -0.000380      0.004352
      4.71000      8.26939      5.03145        -0.000213      0.000100      0.002215
      0.00066     -0.00067     12.47276         0.000455     -0.000616     -0.004652
     -4.75557      8.27290     19.27844        -0.000509      0.000155     -0.007406
      1.21022      2.11867      1.66286         0.000116     -0.003252      0.000101
      1.16617      2.03525      8.61652        -0.000662     -0.000509     -0.000891
      1.20467      2.08143     15.51299         0.000024     -0.000756     -0.000584
      3.58426      6.10680      5.21738         0.001128     -0.001134      0.002265
      3.59324      6.23138     12.07648        -0.000151     -0.000616      0.000252
      3.59795      6.20791     18.98663        -0.001706     -0.000288     -0.000618
      2.40352      8.26275      1.70062        -0.000924     -0.000622     -0.000947
      7.17913      0.01087      8.63375        -0.000842      0.001145      0.000527
      2.37673      8.26802     15.52114         0.000892      0.000064      0.000005
      2.36055      0.00981      5.13860         0.002777      0.000509     -0.001214
     -2.41853      8.27150     12.06277         0.000857     -0.000339     -0.002691
     -2.37205      8.26676     18.97153         0.000016      0.000258     -0.000220
      5.99436      6.15973      1.67028        -0.001536      0.003187      0.001589
      5.94499      6.24415      8.62639        -0.000078      0.001088      0.000435
     -3.56859      6.19060     15.51632        -0.000211      0.000247      0.000697
     -1.21498      2.14159      5.20188         0.000324      0.000695      0.000352
     -1.17616      2.04300     12.07191         0.000146     -0.000174     -0.000497
     -1.18231      2.05742     18.97903        -0.001182      0.000420     -0.000807
      0.03493      5.57161      6.88636         0.000718     -0.000350      0.001456
      0.00726      5.51865     13.77840         0.001590      0.001565      0.001664
      0.01761      5.52495     20.69451         0.000498      0.001361      0.002732
      4.77011      2.74313      6.91684        -0.002037     -0.001847     -0.000908
      4.76946      2.75127     13.80608        -0.000884     -0.001733     -0.001593
      4.76072      2.72445     20.70900        -0.001407     -0.003923     -0.003691
      4.80445      2.76345      3.45253         0.000208      0.001116     -0.002984
      4.79160      2.77259     10.39993         0.002235      0.004440     -0.001563
      4.79013      2.76358     17.27433         0.001431      0.001097     -0.002924
     -0.02443      5.49927      3.41034        -0.001338     -0.003277      0.001514
     -0.01038      5.50835     10.29786        -0.001489     -0.002358      0.000806
     -0.00795      5.50105     17.21740        -0.000458      0.000314      0.002013
      3.67575      0.24803      1.70362         0.001257      0.001038     -0.000720
      3.66356      0.24621      8.61040        -0.000092     -0.000420      0.000099
      3.67214      0.24871     15.53164         0.000602      0.000455     -0.000434
      1.12202      8.02953      5.16150         0.001306      0.000637      0.000172
      1.09952      8.02641     12.07128         0.000872      0.001033      0.000137
      1.11493      8.02273     18.98414         0.000246     -0.000266      0.000007
      7.51062      3.04312      1.70379        -0.001108      0.000636     -0.001512
      7.50020      3.07025      8.62136        -0.001188     -0.000135     -0.001227
      7.50367      3.04991     15.52904        -0.000253      0.000227     -0.000407
     -2.73037      5.23809      5.16182        -0.000132     -0.000579      0.001791
     -2.72155      5.21375     12.07614         0.000620      0.000196      0.001959
     -2.71405      5.20767     18.98248        -0.001515      0.000085      0.001551
      3.16474      4.97071      1.72383         0.000152      0.000747     -0.000323
      3.15066      4.94733      8.64448         0.000364     -0.000822      0.000795
      3.16247      4.97288     15.53911        -0.000348     -0.000704      0.000554
      1.62132      3.30071      5.14338        -0.000217      0.000297     -0.001381
      1.62387      3.30517     12.06611         0.000259     -0.000350     -0.001087
      1.62943      3.31786     18.96691        -0.000336     -0.000890     -0.000212
      4.17925      8.22973      4.21026         0.001246     -0.000936      0.006522
     -4.77190      8.27192     13.45139         0.000821     -0.000259     -0.007213
      0.04951      0.00212     20.25828        -0.001733     -0.000459     -0.010735
      0.31186      0.01891      2.74102        -0.003012      0.000309      0.011300
      4.71012      8.26773      7.23764        -0.002479     -0.000678     -0.000843
     -4.76887      8.27081     16.69441         0.001424      0.000228      0.006837
 -----------------------------------------------------------------------------------
    total drift:                                0.001092     -0.002527     -0.006565


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63842158 eV

  energy  without entropy=     -934.63842158  energy(sigma->0) =     -934.63842158
 
 d Force = 0.1298957E-04[ 0.114E-04, 0.146E-04]  d Energy = 0.1350834E-04-0.519E-06
 d Force = 0.1605418E-01[ 0.160E-01, 0.161E-01]  d Ewald  = 0.1605393E-01 0.251E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.18697      0.53978     -0.06773
      0.53978    -44.03749      0.03547
     -0.06773      0.03547    -45.91791
  FORCES: max atom, RMS     0.013381    0.004393
  FORCE total and by dimension    0.050477    0.012392
  Stress total and by dimension   79.214642   47.186971
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.492E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9052
 eigenvalue spectrum of G is  0.9052


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61312.88 KBytes
  max/ min on nodes  :       5744.28       4783.15

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    7.78: real time    7.82


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.78
       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    1.86: real time    1.87

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.3501745E-04  (-0.3213765E-03)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602498 magnetization 

 Broyden mixing:
  rms(total) = 0.95308E-03    rms(broyden)= 0.94287E-03
  rms(prec ) = 0.97017E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95569766
  -Hartree energ DENC   =    -17283.97116958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55682373
  PAW double counting   =    101739.32164197  -101735.58898005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64847733
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63845653 eV

  energy without entropy =     -934.63845653  energy(sigma->0) =     -934.63845653


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




----------------------------------------- Iteration   17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) :-0.7099879E-05  (-0.7762115E-05)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602481 magnetization 

 Broyden mixing:
  rms(total) = 0.46152E-03    rms(broyden)= 0.45924E-03
  rms(prec ) = 0.48437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9098
  0.9098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95569766
  -Hartree energ DENC   =    -17283.97127634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55681942
  PAW double counting   =    101739.33159523  -101735.59895572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64835096
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63846363 eV

  energy without entropy =     -934.63846363  energy(sigma->0) =     -934.63846363


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




----------------------------------------- Iteration   17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.54: real time    0.54
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.09

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6487244E-06  (-0.2325344E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602434 magnetization 

 Broyden mixing:
  rms(total) = 0.29559E-03    rms(broyden)= 0.29536E-03
  rms(prec ) = 0.31172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6520
  1.0350  2.2691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95569766
  -Hartree energ DENC   =    -17283.97208248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55686346
  PAW double counting   =    101739.33796895  -101735.60531286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64760478
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63846299 eV

  energy without entropy =     -934.63846299  energy(sigma->0) =     -934.63846299


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




----------------------------------------- Iteration   17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.99

 eigenvalue-minimisations  :  2513
 total energy-change (2. order) : 0.1210428E-06  (-0.1431213E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602434 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95569766
  -Hartree energ DENC   =    -17283.97278930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55689443
  PAW double counting   =    101739.34600329  -101735.61329780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64697821
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63846286 eV

  energy without entropy =     -934.63846286  energy(sigma->0) =     -934.63846286


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




 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 -71.4994       2 -71.4752       3 -71.4851       4 -71.4989       5 -71.4757
       6 -71.4837       7 -71.5200       8 -71.5037       9 -71.4825      10 -71.5379
      11 -71.4689      12 -71.4925      13 -71.5049      14 -71.5279      15 -71.4807
      16 -71.5212      17 -71.4639      18 -71.4996      19 -71.5262      20 -71.4935
      21 -71.4865      22 -71.4926      23 -71.4882      24 -71.4545      25 -71.5118
      26 -71.4875      27 -71.4989      28 -71.4972      29 -71.5024      30 -71.4522
      31 -71.4964      32 -71.4811      33 -71.5044      34 -71.4841      35 -71.5117
      36 -71.4516      37 -71.7359      38 -71.7331      39 -71.7022      40 -71.7559
      41 -71.7297      42 -71.7070      43 -71.7237      44 -71.7504      45 -71.6988
      46 -71.7354      47 -71.7262      48 -71.7142      49 -71.7022      50 -71.7475
      51 -71.6965      52 -71.6960      53 -71.7278      54 -71.7139      55 -71.6965
      56 -71.7087      57 -71.6920      58 -71.6915      59 -71.6955      60 -71.6941
      61 -71.7329      62 -71.7015      63 -71.6920      64 -71.7762      65 -71.6948
      66 -71.6911      67 -71.7175      68 -71.7028      69 -71.6899      70 -71.7524
      71 -71.6888      72 -71.6907      73 -71.2635      74 -71.0269      75 -71.2165
      76 -71.3391      77 -71.0682      78 -71.1129      79 -44.6363      80 -44.6142
      81 -44.6019      82 -44.6967      83 -44.5945      84 -44.6077      85 -44.6760
      86 -44.6022      87 -44.6106      88 -44.7489      89 -44.6131      90 -44.5987
      91 -44.6110      92 -44.6285      93 -44.6024      94 -44.6400      95 -44.5940
      96 -44.6158      97 -44.8531      98 -44.9594      99 -44.9183     100 -44.9810
     101 -44.8271     102 -44.8414     103 -44.8515     104 -44.8435     105 -44.8750
     106 -44.8669     107 -44.8516     108 -44.7750     109 -86.5479     110 -86.5541
     111 -86.5285     112 -86.5565     113 -86.5449     114 -86.5416     115 -86.5664
     116 -86.5542     117 -86.5279     118 -86.5892     119 -86.5407     120 -86.5419
     121 -86.5543     122 -86.5669     123 -86.5275     124 -86.5706     125 -86.5378
     126 -86.5463     127 -36.2365     128 -35.7152     129 -35.7406     130 -36.0876
     131 -35.5876     132 -35.9677
 
 
 
 E-fermi :   2.0971     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0862      2.00000
      2     -36.0649      2.00000
      3     -36.0291      2.00000
      4     -35.9922      2.00000
      5     -35.9876      2.00000
      6     -35.9785      2.00000
      7     -35.9719      2.00000
      8     -35.9692      2.00000
      9     -35.9644      2.00000
     10     -35.9551      2.00000
     11     -35.9428      2.00000
     12     -35.8991      2.00000
     13     -35.8645      2.00000
     14     -35.8243      2.00000
     15     -35.7971      2.00000
     16     -35.7702      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7394      2.00000
     20     -35.7391      2.00000
     21     -35.7363      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7278      2.00000
     26     -35.7263      2.00000
     27     -35.7259      2.00000
     28     -35.7232      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3226      2.00000
     32     -18.2989      2.00000
     33     -18.2941      2.00000
     34     -18.2881      2.00000
     35     -18.2718      2.00000
     36     -18.2575      2.00000
     37     -18.2538      2.00000
     38     -18.2495      2.00000
     39     -18.2423      2.00000
     40     -18.2242      2.00000
     41     -18.2168      2.00000
     42     -18.1704      2.00000
     43     -18.1650      2.00000
     44     -18.1596      2.00000
     45     -18.1550      2.00000
     46     -18.1444      2.00000
     47     -18.0728      2.00000
     48     -18.0620      2.00000
     49     -17.5650      2.00000
     50     -17.4486      2.00000
     51     -17.4457      2.00000
     52     -17.3115      2.00000
     53     -17.2902      2.00000
     54     -17.2725      2.00000
     55     -17.2544      2.00000
     56     -17.2509      2.00000
     57     -17.2363      2.00000
     58     -17.2321      2.00000
     59     -17.2253      2.00000
     60     -17.2240      2.00000
     61     -17.2129      2.00000
     62     -17.1866      2.00000
     63     -17.1837      2.00000
     64     -17.1813      2.00000
     65     -17.1784      2.00000
     66     -17.1736      2.00000
     67     -17.1603      2.00000
     68     -17.1433      2.00000
     69     -17.1276      2.00000
     70     -17.1136      2.00000
     71     -17.1095      2.00000
     72     -17.1029      2.00000
     73     -17.0950      2.00000
     74     -17.0857      2.00000
     75     -17.0830      2.00000
     76     -17.0797      2.00000
     77     -17.0750      2.00000
     78     -17.0730      2.00000
     79     -17.0714      2.00000
     80     -17.0576      2.00000
     81     -17.0559      2.00000
     82     -17.0467      2.00000
     83     -17.0404      2.00000
     84     -17.0369      2.00000
     85     -17.0348      2.00000
     86     -17.0290      2.00000
     87     -17.0264      2.00000
     88     -17.0036      2.00000
     89     -16.9897      2.00000
     90     -16.9652      2.00000
     91     -16.9623      2.00000
     92     -16.9546      2.00000
     93     -16.9479      2.00000
     94     -16.9411      2.00000
     95     -16.9357      2.00000
     96     -16.9124      2.00000
     97     -16.9046      2.00000
     98     -16.8993      2.00000
     99     -16.8948      2.00000
    100     -16.8932      2.00000
    101     -16.8894      2.00000
    102     -16.8846      2.00000
    103     -16.8800      2.00000
    104     -16.8755      2.00000
    105     -16.8734      2.00000
    106     -16.8720      2.00000
    107     -16.8688      2.00000
    108     -16.8603      2.00000
    109     -16.8558      2.00000
    110     -16.8541      2.00000
    111     -16.8472      2.00000
    112     -16.8423      2.00000
    113     -16.8376      2.00000
    114     -16.8360      2.00000
    115     -16.8305      2.00000
    116     -16.8095      2.00000
    117     -16.8045      2.00000
    118     -16.7935      2.00000
    119     -16.7875      2.00000
    120     -16.7805      2.00000
    121     -16.7800      2.00000
    122     -16.7383      2.00000
    123     -16.7315      2.00000
    124     -16.7055      2.00000
    125     -16.6944      2.00000
    126     -16.6919      2.00000
    127     -16.6896      2.00000
    128     -16.6884      2.00000
    129     -16.6852      2.00000
    130     -16.6815      2.00000
    131     -16.6463      2.00000
    132     -16.6415      2.00000
    133     -16.6395      2.00000
    134     -16.6317      2.00000
    135     -16.6104      2.00000
    136     -16.6099      2.00000
    137     -16.5991      2.00000
    138     -16.5963      2.00000
    139     -15.5866      2.00000
    140     -15.4467      2.00000
    141     -15.4385      2.00000
    142     -15.4355      2.00000
    143     -15.4260      2.00000
    144     -15.3873      2.00000
    145     -15.3838      2.00000
    146     -15.3781      2.00000
    147     -15.3716      2.00000
    148     -15.3635      2.00000
    149     -15.3539      2.00000
    150     -15.3445      2.00000
    151     -15.3209      2.00000
    152     -15.3175      2.00000
    153     -15.3117      2.00000
    154     -15.3087      2.00000
    155     -15.2623      2.00000
    156     -15.2412      2.00000
    157     -15.2377      2.00000
    158     -15.2352      2.00000
    159     -15.2283      2.00000
    160     -15.2264      2.00000
    161     -15.2198      2.00000
    162     -15.2054      2.00000
    163     -15.2033      2.00000
    164     -15.1918      2.00000
    165     -15.1891      2.00000
    166     -15.1851      2.00000
    167     -15.1816      2.00000
    168     -15.1774      2.00000
    169     -15.1703      2.00000
    170     -15.1677      2.00000
    171     -15.1630      2.00000
    172     -15.1548      2.00000
    173     -15.1433      2.00000
    174     -15.1399      2.00000
    175     -15.1209      2.00000
    176     -15.0944      2.00000
    177     -15.0940      2.00000
    178     -15.0902      2.00000
    179     -15.0876      2.00000
    180     -15.0836      2.00000
    181     -15.0808      2.00000
    182     -15.0560      2.00000
    183     -15.0551      2.00000
    184     -15.0455      2.00000
    185     -15.0405      2.00000
    186     -15.0357      2.00000
    187     -15.0322      2.00000
    188     -15.0161      2.00000
    189     -15.0106      2.00000
    190     -14.9590      2.00000
    191     -14.9505      2.00000
    192     -14.9484      2.00000
    193     -14.9333      2.00000
    194     -14.8047      2.00000
    195     -14.7881      2.00000
    196     -14.6688      2.00000
    197     -14.6380      2.00000
    198     -14.5929      2.00000
    199      -5.3284      2.00000
    200      -5.1807      2.00000
    201      -5.1790      2.00000
    202      -5.0020      2.00000
    203      -4.9981      2.00000
    204      -4.9323      2.00000
    205      -4.9278      2.00000
    206      -4.9116      2.00000
    207      -4.9091      2.00000
    208      -4.9032      2.00000
    209      -4.8963      2.00000
    210      -4.8526      2.00000
    211      -4.8432      2.00000
    212      -4.8287      2.00000
    213      -4.8242      2.00000
    214      -4.8234      2.00000
    215      -4.8127      2.00000
    216      -4.8105      2.00000
    217      -3.2919      2.00000
    218      -3.1304      2.00000
    219      -3.0814      2.00000
    220      -3.0738      2.00000
    221      -3.0411      2.00000
    222      -3.0244      2.00000
    223      -3.0185      2.00000
    224      -3.0149      2.00000
    225      -3.0094      2.00000
    226      -2.9928      2.00000
    227      -2.9894      2.00000
    228      -2.9838      2.00000
    229      -2.9821      2.00000
    230      -2.9790      2.00000
    231      -2.9748      2.00000
    232      -2.9357      2.00000
    233      -2.9312      2.00000
    234      -2.9247      2.00000
    235      -2.8688      2.00000
    236      -2.8599      2.00000
    237      -2.8055      2.00000
    238      -2.7819      2.00000
    239      -2.7734      2.00000
    240      -2.7465      2.00000
    241      -2.7447      2.00000
    242      -2.7263      2.00000
    243      -2.6916      2.00000
    244      -2.6518      2.00000
    245      -2.6446      2.00000
    246      -2.6430      2.00000
    247      -2.6387      2.00000
    248      -2.6292      2.00000
    249      -2.6133      2.00000
    250      -2.6012      2.00000
    251      -2.5735      2.00000
    252      -2.5589      2.00000
    253      -2.5522      2.00000
    254      -2.5478      2.00000
    255      -2.5442      2.00000
    256      -2.5416      2.00000
    257      -2.5047      2.00000
    258      -2.4808      2.00000
    259      -2.4730      2.00000
    260      -2.4677      2.00000
    261      -2.4612      2.00000
    262      -2.4580      2.00000
    263      -2.4427      2.00000
    264      -2.4259      2.00000
    265      -2.4239      2.00000
    266      -2.4194      2.00000
    267      -2.4113      2.00000
    268      -2.4103      2.00000
    269      -2.4045      2.00000
    270      -2.3575      2.00000
    271      -2.3337      2.00000
    272      -2.3301      2.00000
    273      -2.3012      2.00000
    274      -2.0421      2.00000
    275      -1.9030      2.00000
    276      -1.7426      2.00000
    277      -1.1078      2.00000
    278      -1.0915      2.00000
    279      -1.0813      2.00000
    280      -1.0573      2.00000
    281      -1.0438      2.00000
    282      -1.0100      2.00000
    283      -0.8875      2.00000
    284      -0.8734      2.00000
    285      -0.8692      2.00000
    286      -0.8586      2.00000
    287      -0.7943      2.00000
    288      -0.7848      2.00000
    289      -0.7462      2.00000
    290      -0.7360      2.00000
    291      -0.7175      2.00000
    292      -0.6925      2.00000
    293      -0.6871      2.00000
    294      -0.6851      2.00000
    295      -0.6731      2.00000
    296      -0.6657      2.00000
    297      -0.6493      2.00000
    298      -0.6137      2.00000
    299      -0.5307      2.00000
    300      -0.5190      2.00000
    301      -0.5153      2.00000
    302      -0.5053      2.00000
    303      -0.5039      2.00000
    304      -0.4983      2.00000
    305      -0.4940      2.00000
    306      -0.4718      2.00000
    307      -0.4642      2.00000
    308      -0.4616      2.00000
    309      -0.4532      2.00000
    310      -0.4451      2.00000
    311      -0.4357      2.00000
    312      -0.4025      2.00000
    313      -0.3985      2.00000
    314      -0.3901      2.00000
    315      -0.3800      2.00000
    316      -0.3611      2.00000
    317      -0.3520      2.00000
    318      -0.3471      2.00000
    319      -0.3342      2.00000
    320      -0.3244      2.00000
    321      -0.3156      2.00000
    322      -0.2985      2.00000
    323      -0.2957      2.00000
    324      -0.2790      2.00000
    325      -0.2701      2.00000
    326      -0.2619      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0618      2.00000
    330      -0.0577      2.00000
    331       0.0078      2.00000
    332       0.0179      2.00000
    333       0.0394      2.00000
    334       0.0434      2.00000
    335       0.0463      2.00000
    336       0.0494      2.00000
    337       0.0520      2.00000
    338       0.0990      2.00000
    339       0.1046      2.00000
    340       0.1169      2.00000
    341       0.1226      2.00000
    342       0.1297      2.00000
    343       0.1378      2.00000
    344       0.1740      2.00000
    345       0.1836      2.00000
    346       0.1894      2.00000
    347       0.1916      2.00000
    348       0.1962      2.00000
    349       0.2041      2.00000
    350       0.2057      2.00000
    351       0.2387      2.00000
    352       0.2455      2.00000
    353       0.2561      2.00000
    354       0.2625      2.00000
    355       0.2761      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2957      2.00000
    359       0.3756      2.00000
    360       0.3898      2.00000
    361       0.4080      2.00000
    362       0.4128      2.00000
    363       0.4215      2.00000
    364       0.4567      2.00000
    365       0.4722      2.00000
    366       0.6857      2.00000
    367       0.8721      2.00000
    368       0.8956      2.00000
    369       0.9256      2.00000
    370       0.9450      2.00000
    371       0.9502      2.00000
    372       0.9607      2.00000
    373       0.9811      2.00000
    374       0.9905      2.00000
    375       0.9923      2.00000
    376       0.9966      2.00000
    377       1.0260      2.00000
    378       1.0397      2.00000
    379       1.0643      2.00000
    380       1.1283      2.00000
    381       1.1311      2.00000
    382       1.1899      2.00000
    383       1.1972      2.00000
    384       1.2048      2.00000
    385       1.2416      2.00000
    386       1.2422      2.00000
    387       1.2499      2.00000
    388       1.2528      2.00000
    389       1.2563      2.00000
    390       1.2590      2.00000
    391       1.2670      2.00000
    392       1.2701      2.00000
    393       1.2964      2.00000
    394       1.3008      2.00000
    395       1.3075      2.00000
    396       1.3087      2.00000
    397       1.3209      2.00000
    398       1.3395      2.00000
    399       1.3620      2.00000
    400       1.3767      2.00000
    401       1.3836      2.00000
    402       1.3978      2.00000
    403       1.4085      2.00000
    404       1.4268      2.00000
    405       1.4302      2.00000
    406       1.4429      2.00000
    407       1.4578      2.00000
    408       1.4855      2.00000
    409       1.4905      2.00000
    410       1.5305      2.00000
    411       1.5386      2.00000
    412       1.5395      2.00000
    413       1.5689      2.00000
    414       1.5707      2.00000
    415       1.6324      2.00000
    416       1.6356      2.00000
    417       1.6460      2.00000
    418       1.6540      2.00000
    419       1.6586      2.00000
    420       1.6799      2.00000
    421       1.6879      2.00000
    422       1.6885      2.00000
    423       1.6987      2.00000
    424       1.7087      2.00000
    425       1.7174      2.00000
    426       1.7281      2.00000
    427       1.7367      2.00000
    428       1.7442      2.00000
    429       1.7677      2.00000
    430       1.7834      2.00000
    431       1.8017      2.00000
    432       1.8070      2.00000
    433       7.1154      0.00000
    434       7.7027      0.00000
    435       7.8084      0.00000
    436       8.1710      0.00000
    437       8.3839      0.00000
    438       8.4684      0.00000
    439       8.4941      0.00000
    440       8.5156      0.00000
    441       8.5381      0.00000
    442       8.5620      0.00000
    443       8.5660      0.00000
    444       8.5782      0.00000
    445       8.5859      0.00000
    446       8.5996      0.00000
    447       8.6351      0.00000
    448       8.6471      0.00000
    449       8.6723      0.00000
    450       8.6961      0.00000
    451       8.7211      0.00000
    452       8.7269      0.00000
    453       8.7341      0.00000
    454       8.7411      0.00000
    455       8.7826      0.00000
    456       8.8055      0.00000
    457       8.8886      0.00000
    458       8.9244      0.00000
    459       8.9338      0.00000
    460       8.9825      0.00000
    461       9.0192      0.00000
    462       9.0318      0.00000
    463       9.0353      0.00000
    464       9.0503      0.00000
    465       9.0546      0.00000
    466       9.0637      0.00000
    467       9.0752      0.00000
    468       9.0826      0.00000
    469       9.0905      0.00000
    470       9.1277      0.00000
    471       9.1391      0.00000
    472       9.1599      0.00000
    473       9.1912      0.00000
    474       9.2018      0.00000
    475       9.2188      0.00000
    476       9.2355      0.00000
    477       9.2427      0.00000
    478       9.2447      0.00000
    479       9.2587      0.00000
    480       9.2604      0.00000
    481       9.2648      0.00000
    482       9.2797      0.00000
    483       9.2858      0.00000
    484       9.2965      0.00000
    485       9.3262      0.00000
    486       9.3380      0.00000
    487       9.3574      0.00000
    488       9.3722      0.00000
    489       9.3813      0.00000
    490       9.4681      0.00000
    491       9.4932      0.00000
    492       9.5002      0.00000
    493       9.5082      0.00000
    494       9.5218      0.00000
    495       9.5251      0.00000
    496       9.5360      0.00000
    497       9.5397      0.00000
    498       9.5493      0.00000
    499       9.5554      0.00000
    500       9.5666      0.00000
    501       9.5716      0.00000
    502       9.5785      0.00000
    503       9.5891      0.00000
    504       9.5953      0.00000
    505       9.6096      0.00000
    506       9.6153      0.00000
    507       9.6331      0.00000
    508       9.6469      0.00000
    509       9.6628      0.00000
    510       9.6672      0.00000
    511       9.6749      0.00000
    512       9.6776      0.00000
    513       9.6969      0.00000
    514       9.6982      0.00000
    515       9.7064      0.00000
    516       9.7255      0.00000
    517       9.7373      0.00000
    518       9.7459      0.00000
    519       9.7856      0.00000
    520       9.8002      0.00000
    521       9.8017      0.00000
    522       9.8225      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0862      2.00000
      2     -36.0649      2.00000
      3     -36.0291      2.00000
      4     -35.9922      2.00000
      5     -35.9876      2.00000
      6     -35.9785      2.00000
      7     -35.9719      2.00000
      8     -35.9692      2.00000
      9     -35.9644      2.00000
     10     -35.9551      2.00000
     11     -35.9429      2.00000
     12     -35.8991      2.00000
     13     -35.8646      2.00000
     14     -35.8243      2.00000
     15     -35.7971      2.00000
     16     -35.7702      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7394      2.00000
     20     -35.7391      2.00000
     21     -35.7363      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7278      2.00000
     26     -35.7263      2.00000
     27     -35.7259      2.00000
     28     -35.7232      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3191      2.00000
     32     -18.3035      2.00000
     33     -18.2921      2.00000
     34     -18.2893      2.00000
     35     -18.2813      2.00000
     36     -18.2779      2.00000
     37     -18.2582      2.00000
     38     -18.2484      2.00000
     39     -18.2340      2.00000
     40     -18.2266      2.00000
     41     -18.2177      2.00000
     42     -18.2061      2.00000
     43     -18.1642      2.00000
     44     -18.1620      2.00000
     45     -18.1274      2.00000
     46     -18.1225      2.00000
     47     -18.1161      2.00000
     48     -18.0243      2.00000
     49     -17.4192      2.00000
     50     -17.3957      2.00000
     51     -17.3689      2.00000
     52     -17.3657      2.00000
     53     -17.3489      2.00000
     54     -17.3429      2.00000
     55     -17.2811      2.00000
     56     -17.2529      2.00000
     57     -17.2428      2.00000
     58     -17.2271      2.00000
     59     -17.2241      2.00000
     60     -17.2223      2.00000
     61     -17.2101      2.00000
     62     -17.2026      2.00000
     63     -17.1939      2.00000
     64     -17.1807      2.00000
     65     -17.1723      2.00000
     66     -17.1620      2.00000
     67     -17.1555      2.00000
     68     -17.1490      2.00000
     69     -17.1405      2.00000
     70     -17.1311      2.00000
     71     -17.1232      2.00000
     72     -17.1204      2.00000
     73     -17.1112      2.00000
     74     -17.1079      2.00000
     75     -17.1013      2.00000
     76     -17.0897      2.00000
     77     -17.0774      2.00000
     78     -17.0581      2.00000
     79     -17.0561      2.00000
     80     -17.0527      2.00000
     81     -17.0455      2.00000
     82     -17.0426      2.00000
     83     -17.0377      2.00000
     84     -17.0349      2.00000
     85     -17.0182      2.00000
     86     -17.0161      2.00000
     87     -17.0030      2.00000
     88     -16.9944      2.00000
     89     -16.9891      2.00000
     90     -16.9751      2.00000
     91     -16.9638      2.00000
     92     -16.9510      2.00000
     93     -16.9392      2.00000
     94     -16.9362      2.00000
     95     -16.9228      2.00000
     96     -16.9207      2.00000
     97     -16.9145      2.00000
     98     -16.9094      2.00000
     99     -16.9012      2.00000
    100     -16.8967      2.00000
    101     -16.8893      2.00000
    102     -16.8862      2.00000
    103     -16.8856      2.00000
    104     -16.8853      2.00000
    105     -16.8696      2.00000
    106     -16.8669      2.00000
    107     -16.8624      2.00000
    108     -16.8601      2.00000
    109     -16.8583      2.00000
    110     -16.8508      2.00000
    111     -16.8449      2.00000
    112     -16.8416      2.00000
    113     -16.8346      2.00000
    114     -16.8274      2.00000
    115     -16.8244      2.00000
    116     -16.8051      2.00000
    117     -16.7968      2.00000
    118     -16.7942      2.00000
    119     -16.7887      2.00000
    120     -16.7837      2.00000
    121     -16.7819      2.00000
    122     -16.7633      2.00000
    123     -16.7393      2.00000
    124     -16.7306      2.00000
    125     -16.7160      2.00000
    126     -16.7103      2.00000
    127     -16.6883      2.00000
    128     -16.6778      2.00000
    129     -16.6609      2.00000
    130     -16.6582      2.00000
    131     -16.6442      2.00000
    132     -16.6360      2.00000
    133     -16.6262      2.00000
    134     -16.6241      2.00000
    135     -16.6204      2.00000
    136     -16.6185      2.00000
    137     -16.6019      2.00000
    138     -16.6000      2.00000
    139     -15.5171      2.00000
    140     -15.4816      2.00000
    141     -15.4311      2.00000
    142     -15.4254      2.00000
    143     -15.4204      2.00000
    144     -15.4171      2.00000
    145     -15.3853      2.00000
    146     -15.3829      2.00000
    147     -15.3722      2.00000
    148     -15.3535      2.00000
    149     -15.3501      2.00000
    150     -15.3446      2.00000
    151     -15.3419      2.00000
    152     -15.3254      2.00000
    153     -15.3158      2.00000
    154     -15.3106      2.00000
    155     -15.3058      2.00000
    156     -15.3022      2.00000
    157     -15.2614      2.00000
    158     -15.2576      2.00000
    159     -15.2527      2.00000
    160     -15.2510      2.00000
    161     -15.2184      2.00000
    162     -15.2165      2.00000
    163     -15.2090      2.00000
    164     -15.2062      2.00000
    165     -15.2004      2.00000
    166     -15.1945      2.00000
    167     -15.1800      2.00000
    168     -15.1761      2.00000
    169     -15.1665      2.00000
    170     -15.1621      2.00000
    171     -15.1335      2.00000
    172     -15.1244      2.00000
    173     -15.1155      2.00000
    174     -15.1106      2.00000
    175     -15.1049      2.00000
    176     -15.0903      2.00000
    177     -15.0834      2.00000
    178     -15.0786      2.00000
    179     -15.0738      2.00000
    180     -15.0675      2.00000
    181     -15.0654      2.00000
    182     -15.0627      2.00000
    183     -15.0581      2.00000
    184     -15.0491      2.00000
    185     -15.0457      2.00000
    186     -15.0400      2.00000
    187     -15.0367      2.00000
    188     -15.0021      2.00000
    189     -14.9969      2.00000
    190     -14.9727      2.00000
    191     -14.9532      2.00000
    192     -14.9488      2.00000
    193     -14.9041      2.00000
    194     -14.7873      2.00000
    195     -14.7765      2.00000
    196     -14.6682      2.00000
    197     -14.6364      2.00000
    198     -14.5901      2.00000
    199      -5.1921      2.00000
    200      -5.1261      2.00000
    201      -5.0832      2.00000
    202      -5.0759      2.00000
    203      -5.0088      2.00000
    204      -5.0046      2.00000
    205      -4.9963      2.00000
    206      -4.9340      2.00000
    207      -4.9276      2.00000
    208      -4.9227      2.00000
    209      -4.9188      2.00000
    210      -4.9028      2.00000
    211      -4.8451      2.00000
    212      -4.8444      2.00000
    213      -4.8229      2.00000
    214      -4.7905      2.00000
    215      -4.7872      2.00000
    216      -4.7383      2.00000
    217      -3.3130      2.00000
    218      -3.2689      2.00000
    219      -3.2516      2.00000
    220      -3.2213      2.00000
    221      -3.2103      2.00000
    222      -3.1926      2.00000
    223      -3.1894      2.00000
    224      -3.0133      2.00000
    225      -2.9974      2.00000
    226      -2.9816      2.00000
    227      -2.9698      2.00000
    228      -2.9616      2.00000
    229      -2.9520      2.00000
    230      -2.9352      2.00000
    231      -2.8929      2.00000
    232      -2.8852      2.00000
    233      -2.8751      2.00000
    234      -2.8651      2.00000
    235      -2.8624      2.00000
    236      -2.8503      2.00000
    237      -2.8438      2.00000
    238      -2.8214      2.00000
    239      -2.8111      2.00000
    240      -2.8003      2.00000
    241      -2.7909      2.00000
    242      -2.7878      2.00000
    243      -2.7376      2.00000
    244      -2.7198      2.00000
    245      -2.6668      2.00000
    246      -2.6480      2.00000
    247      -2.6409      2.00000
    248      -2.6184      2.00000
    249      -2.6144      2.00000
    250      -2.6127      2.00000
    251      -2.5886      2.00000
    252      -2.5775      2.00000
    253      -2.5597      2.00000
    254      -2.5364      2.00000
    255      -2.4877      2.00000
    256      -2.4706      2.00000
    257      -2.4556      2.00000
    258      -2.4496      2.00000
    259      -2.4440      2.00000
    260      -2.4336      2.00000
    261      -2.4282      2.00000
    262      -2.4174      2.00000
    263      -2.4154      2.00000
    264      -2.3794      2.00000
    265      -2.3707      2.00000
    266      -2.3533      2.00000
    267      -2.3393      2.00000
    268      -2.3350      2.00000
    269      -2.3285      2.00000
    270      -2.3203      2.00000
    271      -2.2825      2.00000
    272      -2.2582      2.00000
    273      -2.2179      2.00000
    274      -2.0422      2.00000
    275      -1.8983      2.00000
    276      -1.7200      2.00000
    277      -1.0569      2.00000
    278      -0.9891      2.00000
    279      -0.9832      2.00000
    280      -0.9823      2.00000
    281      -0.9771      2.00000
    282      -0.9674      2.00000
    283      -0.9484      2.00000
    284      -0.8414      2.00000
    285      -0.8399      2.00000
    286      -0.8249      2.00000
    287      -0.8001      2.00000
    288      -0.7954      2.00000
    289      -0.7889      2.00000
    290      -0.7761      2.00000
    291      -0.7546      2.00000
    292      -0.6706      2.00000
    293      -0.6675      2.00000
    294      -0.6179      2.00000
    295      -0.6134      2.00000
    296      -0.5863      2.00000
    297      -0.5743      2.00000
    298      -0.5716      2.00000
    299      -0.5555      2.00000
    300      -0.5526      2.00000
    301      -0.5524      2.00000
    302      -0.5495      2.00000
    303      -0.5332      2.00000
    304      -0.4940      2.00000
    305      -0.4902      2.00000
    306      -0.4815      2.00000
    307      -0.4741      2.00000
    308      -0.4701      2.00000
    309      -0.4575      2.00000
    310      -0.4504      2.00000
    311      -0.4449      2.00000
    312      -0.4387      2.00000
    313      -0.4058      2.00000
    314      -0.3942      2.00000
    315      -0.3913      2.00000
    316      -0.3543      2.00000
    317      -0.3475      2.00000
    318      -0.3275      2.00000
    319      -0.3236      2.00000
    320      -0.3147      2.00000
    321      -0.3079      2.00000
    322      -0.2967      2.00000
    323      -0.2757      2.00000
    324      -0.2538      2.00000
    325      -0.2484      2.00000
    326      -0.2460      2.00000
    327      -0.2155      2.00000
    328      -0.1949      2.00000
    329      -0.1908      2.00000
    330      -0.1483      2.00000
    331      -0.1062      2.00000
    332      -0.0896      2.00000
    333      -0.0535      2.00000
    334      -0.0514      2.00000
    335      -0.0395      2.00000
    336      -0.0343      2.00000
    337       0.0329      2.00000
    338       0.0486      2.00000
    339       0.0682      2.00000
    340       0.0936      2.00000
    341       0.1042      2.00000
    342       0.1072      2.00000
    343       0.1414      2.00000
    344       0.1452      2.00000
    345       0.1596      2.00000
    346       0.1721      2.00000
    347       0.1744      2.00000
    348       0.1871      2.00000
    349       0.2127      2.00000
    350       0.2173      2.00000
    351       0.2295      2.00000
    352       0.2342      2.00000
    353       0.2789      2.00000
    354       0.3065      2.00000
    355       0.3218      2.00000
    356       0.3302      2.00000
    357       0.3343      2.00000
    358       0.4246      2.00000
    359       0.4322      2.00000
    360       0.4466      2.00000
    361       0.4812      2.00000
    362       0.4872      2.00000
    363       0.5006      2.00000
    364       0.5087      2.00000
    365       0.5193      2.00000
    366       0.5703      2.00000
    367       0.8388      2.00000
    368       0.8858      2.00000
    369       0.9097      2.00000
    370       0.9293      2.00000
    371       0.9448      2.00000
    372       0.9688      2.00000
    373       1.0050      2.00000
    374       1.0339      2.00000
    375       1.0515      2.00000
    376       1.0866      2.00000
    377       1.0962      2.00000
    378       1.0965      2.00000
    379       1.1228      2.00000
    380       1.1403      2.00000
    381       1.1595      2.00000
    382       1.1705      2.00000
    383       1.1832      2.00000
    384       1.1996      2.00000
    385       1.2075      2.00000
    386       1.2112      2.00000
    387       1.2252      2.00000
    388       1.2326      2.00000
    389       1.2458      2.00000
    390       1.2614      2.00000
    391       1.2660      2.00000
    392       1.2769      2.00000
    393       1.2917      2.00000
    394       1.3066      2.00000
    395       1.3141      2.00000
    396       1.3205      2.00000
    397       1.3436      2.00000
    398       1.3471      2.00000
    399       1.3547      2.00000
    400       1.3692      2.00000
    401       1.3778      2.00000
    402       1.3840      2.00000
    403       1.4074      2.00000
    404       1.4162      2.00000
    405       1.4354      2.00000
    406       1.4425      2.00000
    407       1.4682      2.00000
    408       1.4746      2.00000
    409       1.4832      2.00000
    410       1.4921      2.00000
    411       1.5039      2.00000
    412       1.5193      2.00000
    413       1.5396      2.00000
    414       1.5456      2.00000
    415       1.5552      2.00000
    416       1.5637      2.00000
    417       1.5772      2.00000
    418       1.5810      2.00000
    419       1.5871      2.00000
    420       1.6003      2.00000
    421       1.6140      2.00000
    422       1.6334      2.00000
    423       1.6356      2.00000
    424       1.6719      2.00000
    425       1.6739      2.00000
    426       1.7348      2.00000
    427       1.7660      2.00000
    428       1.7756      2.00000
    429       1.7914      2.00000
    430       1.7965      2.00000
    431       1.8056      2.00000
    432       1.8215      2.00000
    433       7.6680      0.00000
    434       8.0944      0.00000
    435       8.1079      0.00000
    436       8.1517      0.00000
    437       8.2611      0.00000
    438       8.4186      0.00000
    439       8.4350      0.00000
    440       8.4512      0.00000
    441       8.4662      0.00000
    442       8.4900      0.00000
    443       8.5137      0.00000
    444       8.5602      0.00000
    445       8.5679      0.00000
    446       8.6117      0.00000
    447       8.6300      0.00000
    448       8.6550      0.00000
    449       8.6996      0.00000
    450       8.7495      0.00000
    451       8.7742      0.00000
    452       8.7853      0.00000
    453       8.8136      0.00000
    454       8.8462      0.00000
    455       8.8687      0.00000
    456       8.8721      0.00000
    457       8.8803      0.00000
    458       8.9008      0.00000
    459       8.9145      0.00000
    460       8.9432      0.00000
    461       8.9492      0.00000
    462       8.9811      0.00000
    463       8.9892      0.00000
    464       8.9934      0.00000
    465       9.0085      0.00000
    466       9.0543      0.00000
    467       9.0753      0.00000
    468       9.0919      0.00000
    469       9.1270      0.00000
    470       9.1364      0.00000
    471       9.1414      0.00000
    472       9.1555      0.00000
    473       9.1679      0.00000
    474       9.1973      0.00000
    475       9.2189      0.00000
    476       9.2266      0.00000
    477       9.2420      0.00000
    478       9.2543      0.00000
    479       9.2677      0.00000
    480       9.2764      0.00000
    481       9.3108      0.00000
    482       9.3185      0.00000
    483       9.3307      0.00000
    484       9.3455      0.00000
    485       9.3481      0.00000
    486       9.3574      0.00000
    487       9.3689      0.00000
    488       9.3770      0.00000
    489       9.3839      0.00000
    490       9.3946      0.00000
    491       9.4077      0.00000
    492       9.4153      0.00000
    493       9.4156      0.00000
    494       9.4317      0.00000
    495       9.4420      0.00000
    496       9.4466      0.00000
    497       9.4606      0.00000
    498       9.4668      0.00000
    499       9.4748      0.00000
    500       9.4830      0.00000
    501       9.4948      0.00000
    502       9.5142      0.00000
    503       9.5213      0.00000
    504       9.5349      0.00000
    505       9.5598      0.00000
    506       9.5895      0.00000
    507       9.5939      0.00000
    508       9.5986      0.00000
    509       9.6444      0.00000
    510       9.6465      0.00000
    511       9.6689      0.00000
    512       9.6800      0.00000
    513       9.7039      0.00000
    514       9.7220      0.00000
    515       9.7358      0.00000
    516       9.7493      0.00000
    517       9.7559      0.00000
    518       9.7989      0.00000
    519       9.8078      0.00000
    520       9.8309      0.00000
    521       9.8359      0.00000
    522       9.8671      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0862      2.00000
      2     -36.0649      2.00000
      3     -36.0291      2.00000
      4     -35.9922      2.00000
      5     -35.9876      2.00000
      6     -35.9785      2.00000
      7     -35.9719      2.00000
      8     -35.9692      2.00000
      9     -35.9644      2.00000
     10     -35.9551      2.00000
     11     -35.9429      2.00000
     12     -35.8991      2.00000
     13     -35.8646      2.00000
     14     -35.8243      2.00000
     15     -35.7971      2.00000
     16     -35.7702      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7394      2.00000
     20     -35.7391      2.00000
     21     -35.7363      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7279      2.00000
     26     -35.7263      2.00000
     27     -35.7259      2.00000
     28     -35.7232      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3227      2.00000
     32     -18.3080      2.00000
     33     -18.2985      2.00000
     34     -18.2918      2.00000
     35     -18.2830      2.00000
     36     -18.2765      2.00000
     37     -18.2602      2.00000
     38     -18.2456      2.00000
     39     -18.2273      2.00000
     40     -18.2163      2.00000
     41     -18.2048      2.00000
     42     -18.2038      2.00000
     43     -18.1638      2.00000
     44     -18.1543      2.00000
     45     -18.1343      2.00000
     46     -18.1311      2.00000
     47     -18.1152      2.00000
     48     -18.0334      2.00000
     49     -17.4148      2.00000
     50     -17.4009      2.00000
     51     -17.3703      2.00000
     52     -17.3652      2.00000
     53     -17.3499      2.00000
     54     -17.3468      2.00000
     55     -17.2769      2.00000
     56     -17.2520      2.00000
     57     -17.2447      2.00000
     58     -17.2285      2.00000
     59     -17.2245      2.00000
     60     -17.2177      2.00000
     61     -17.2116      2.00000
     62     -17.2004      2.00000
     63     -17.1946      2.00000
     64     -17.1801      2.00000
     65     -17.1747      2.00000
     66     -17.1633      2.00000
     67     -17.1535      2.00000
     68     -17.1469      2.00000
     69     -17.1390      2.00000
     70     -17.1311      2.00000
     71     -17.1249      2.00000
     72     -17.1193      2.00000
     73     -17.1140      2.00000
     74     -17.1122      2.00000
     75     -17.1045      2.00000
     76     -17.0817      2.00000
     77     -17.0767      2.00000
     78     -17.0608      2.00000
     79     -17.0572      2.00000
     80     -17.0503      2.00000
     81     -17.0451      2.00000
     82     -17.0418      2.00000
     83     -17.0407      2.00000
     84     -17.0362      2.00000
     85     -17.0156      2.00000
     86     -17.0098      2.00000
     87     -17.0040      2.00000
     88     -16.9948      2.00000
     89     -16.9877      2.00000
     90     -16.9759      2.00000
     91     -16.9623      2.00000
     92     -16.9557      2.00000
     93     -16.9475      2.00000
     94     -16.9354      2.00000
     95     -16.9237      2.00000
     96     -16.9193      2.00000
     97     -16.9184      2.00000
     98     -16.9040      2.00000
     99     -16.8994      2.00000
    100     -16.8967      2.00000
    101     -16.8916      2.00000
    102     -16.8874      2.00000
    103     -16.8861      2.00000
    104     -16.8770      2.00000
    105     -16.8700      2.00000
    106     -16.8675      2.00000
    107     -16.8616      2.00000
    108     -16.8584      2.00000
    109     -16.8550      2.00000
    110     -16.8527      2.00000
    111     -16.8482      2.00000
    112     -16.8403      2.00000
    113     -16.8369      2.00000
    114     -16.8307      2.00000
    115     -16.8177      2.00000
    116     -16.8050      2.00000
    117     -16.8011      2.00000
    118     -16.7983      2.00000
    119     -16.7929      2.00000
    120     -16.7864      2.00000
    121     -16.7805      2.00000
    122     -16.7638      2.00000
    123     -16.7308      2.00000
    124     -16.7242      2.00000
    125     -16.7178      2.00000
    126     -16.7116      2.00000
    127     -16.6881      2.00000
    128     -16.6780      2.00000
    129     -16.6631      2.00000
    130     -16.6566      2.00000
    131     -16.6434      2.00000
    132     -16.6368      2.00000
    133     -16.6253      2.00000
    134     -16.6251      2.00000
    135     -16.6216      2.00000
    136     -16.6176      2.00000
    137     -16.6030      2.00000
    138     -16.5989      2.00000
    139     -15.5219      2.00000
    140     -15.4877      2.00000
    141     -15.4305      2.00000
    142     -15.4266      2.00000
    143     -15.4223      2.00000
    144     -15.4191      2.00000
    145     -15.3908      2.00000
    146     -15.3817      2.00000
    147     -15.3648      2.00000
    148     -15.3493      2.00000
    149     -15.3460      2.00000
    150     -15.3363      2.00000
    151     -15.3342      2.00000
    152     -15.3288      2.00000
    153     -15.3178      2.00000
    154     -15.3105      2.00000
    155     -15.3066      2.00000
    156     -15.2979      2.00000
    157     -15.2700      2.00000
    158     -15.2609      2.00000
    159     -15.2506      2.00000
    160     -15.2424      2.00000
    161     -15.2214      2.00000
    162     -15.2144      2.00000
    163     -15.2097      2.00000
    164     -15.2072      2.00000
    165     -15.2014      2.00000
    166     -15.1951      2.00000
    167     -15.1708      2.00000
    168     -15.1673      2.00000
    169     -15.1648      2.00000
    170     -15.1561      2.00000
    171     -15.1386      2.00000
    172     -15.1319      2.00000
    173     -15.1181      2.00000
    174     -15.1113      2.00000
    175     -15.1044      2.00000
    176     -15.0918      2.00000
    177     -15.0819      2.00000
    178     -15.0796      2.00000
    179     -15.0768      2.00000
    180     -15.0674      2.00000
    181     -15.0666      2.00000
    182     -15.0599      2.00000
    183     -15.0534      2.00000
    184     -15.0507      2.00000
    185     -15.0484      2.00000
    186     -15.0420      2.00000
    187     -15.0322      2.00000
    188     -15.0015      2.00000
    189     -14.9970      2.00000
    190     -14.9733      2.00000
    191     -14.9615      2.00000
    192     -14.9511      2.00000
    193     -14.9050      2.00000
    194     -14.7880      2.00000
    195     -14.7793      2.00000
    196     -14.6683      2.00000
    197     -14.6362      2.00000
    198     -14.5903      2.00000
    199      -5.1991      2.00000
    200      -5.1218      2.00000
    201      -5.0860      2.00000
    202      -5.0814      2.00000
    203      -5.0029      2.00000
    204      -4.9976      2.00000
    205      -4.9939      2.00000
    206      -4.9373      2.00000
    207      -4.9243      2.00000
    208      -4.9225      2.00000
    209      -4.9156      2.00000
    210      -4.9041      2.00000
    211      -4.8509      2.00000
    212      -4.8446      2.00000
    213      -4.8234      2.00000
    214      -4.7887      2.00000
    215      -4.7873      2.00000
    216      -4.7376      2.00000
    217      -3.3016      2.00000
    218      -3.2753      2.00000
    219      -3.2438      2.00000
    220      -3.2115      2.00000
    221      -3.2096      2.00000
    222      -3.1929      2.00000
    223      -3.1871      2.00000
    224      -3.0225      2.00000
    225      -3.0042      2.00000
    226      -2.9868      2.00000
    227      -2.9703      2.00000
    228      -2.9656      2.00000
    229      -2.9518      2.00000
    230      -2.9388      2.00000
    231      -2.8882      2.00000
    232      -2.8798      2.00000
    233      -2.8750      2.00000
    234      -2.8659      2.00000
    235      -2.8617      2.00000
    236      -2.8547      2.00000
    237      -2.8404      2.00000
    238      -2.8260      2.00000
    239      -2.8068      2.00000
    240      -2.8040      2.00000
    241      -2.7971      2.00000
    242      -2.7879      2.00000
    243      -2.7255      2.00000
    244      -2.6895      2.00000
    245      -2.6620      2.00000
    246      -2.6414      2.00000
    247      -2.6342      2.00000
    248      -2.6232      2.00000
    249      -2.6146      2.00000
    250      -2.6101      2.00000
    251      -2.5913      2.00000
    252      -2.5856      2.00000
    253      -2.5471      2.00000
    254      -2.5333      2.00000
    255      -2.4940      2.00000
    256      -2.4823      2.00000
    257      -2.4610      2.00000
    258      -2.4542      2.00000
    259      -2.4440      2.00000
    260      -2.4350      2.00000
    261      -2.4299      2.00000
    262      -2.4236      2.00000
    263      -2.4059      2.00000
    264      -2.3792      2.00000
    265      -2.3694      2.00000
    266      -2.3499      2.00000
    267      -2.3444      2.00000
    268      -2.3433      2.00000
    269      -2.3251      2.00000
    270      -2.3230      2.00000
    271      -2.2897      2.00000
    272      -2.2813      2.00000
    273      -2.2199      2.00000
    274      -2.0368      2.00000
    275      -1.8968      2.00000
    276      -1.7290      2.00000
    277      -1.0628      2.00000
    278      -1.0039      2.00000
    279      -0.9950      2.00000
    280      -0.9883      2.00000
    281      -0.9732      2.00000
    282      -0.9726      2.00000
    283      -0.9524      2.00000
    284      -0.8487      2.00000
    285      -0.8354      2.00000
    286      -0.8133      2.00000
    287      -0.7991      2.00000
    288      -0.7917      2.00000
    289      -0.7827      2.00000
    290      -0.7778      2.00000
    291      -0.7593      2.00000
    292      -0.6786      2.00000
    293      -0.6714      2.00000
    294      -0.6181      2.00000
    295      -0.6122      2.00000
    296      -0.5977      2.00000
    297      -0.5803      2.00000
    298      -0.5673      2.00000
    299      -0.5634      2.00000
    300      -0.5566      2.00000
    301      -0.5479      2.00000
    302      -0.5404      2.00000
    303      -0.5307      2.00000
    304      -0.4937      2.00000
    305      -0.4920      2.00000
    306      -0.4786      2.00000
    307      -0.4715      2.00000
    308      -0.4652      2.00000
    309      -0.4561      2.00000
    310      -0.4509      2.00000
    311      -0.4357      2.00000
    312      -0.4231      2.00000
    313      -0.4093      2.00000
    314      -0.3982      2.00000
    315      -0.3925      2.00000
    316      -0.3517      2.00000
    317      -0.3463      2.00000
    318      -0.3314      2.00000
    319      -0.3214      2.00000
    320      -0.3130      2.00000
    321      -0.3094      2.00000
    322      -0.2936      2.00000
    323      -0.2726      2.00000
    324      -0.2518      2.00000
    325      -0.2503      2.00000
    326      -0.2449      2.00000
    327      -0.2165      2.00000
    328      -0.1916      2.00000
    329      -0.1897      2.00000
    330      -0.1513      2.00000
    331      -0.1037      2.00000
    332      -0.0888      2.00000
    333      -0.0499      2.00000
    334      -0.0481      2.00000
    335      -0.0422      2.00000
    336      -0.0302      2.00000
    337       0.0367      2.00000
    338       0.0414      2.00000
    339       0.0749      2.00000
    340       0.0908      2.00000
    341       0.1016      2.00000
    342       0.1123      2.00000
    343       0.1474      2.00000
    344       0.1546      2.00000
    345       0.1651      2.00000
    346       0.1728      2.00000
    347       0.1777      2.00000
    348       0.1837      2.00000
    349       0.2126      2.00000
    350       0.2167      2.00000
    351       0.2263      2.00000
    352       0.2350      2.00000
    353       0.2737      2.00000
    354       0.3116      2.00000
    355       0.3156      2.00000
    356       0.3354      2.00000
    357       0.3401      2.00000
    358       0.4192      2.00000
    359       0.4304      2.00000
    360       0.4636      2.00000
    361       0.4835      2.00000
    362       0.4949      2.00000
    363       0.5008      2.00000
    364       0.5096      2.00000
    365       0.5179      2.00000
    366       0.5636      2.00000
    367       0.8733      2.00000
    368       0.9037      2.00000
    369       0.9114      2.00000
    370       0.9205      2.00000
    371       0.9254      2.00000
    372       0.9577      2.00000
    373       0.9972      2.00000
    374       1.0356      2.00000
    375       1.0522      2.00000
    376       1.0880      2.00000
    377       1.1002      2.00000
    378       1.1088      2.00000
    379       1.1243      2.00000
    380       1.1413      2.00000
    381       1.1460      2.00000
    382       1.1637      2.00000
    383       1.1820      2.00000
    384       1.1954      2.00000
    385       1.2007      2.00000
    386       1.2127      2.00000
    387       1.2227      2.00000
    388       1.2321      2.00000
    389       1.2511      2.00000
    390       1.2555      2.00000
    391       1.2630      2.00000
    392       1.2734      2.00000
    393       1.2896      2.00000
    394       1.2922      2.00000
    395       1.3056      2.00000
    396       1.3193      2.00000
    397       1.3357      2.00000
    398       1.3412      2.00000
    399       1.3560      2.00000
    400       1.3617      2.00000
    401       1.3727      2.00000
    402       1.3876      2.00000
    403       1.4061      2.00000
    404       1.4097      2.00000
    405       1.4392      2.00000
    406       1.4457      2.00000
    407       1.4613      2.00000
    408       1.4688      2.00000
    409       1.4822      2.00000
    410       1.4986      2.00000
    411       1.5062      2.00000
    412       1.5173      2.00000
    413       1.5449      2.00000
    414       1.5489      2.00000
    415       1.5621      2.00000
    416       1.5767      2.00000
    417       1.5803      2.00000
    418       1.5848      2.00000
    419       1.5925      2.00000
    420       1.6042      2.00000
    421       1.6109      2.00000
    422       1.6284      2.00000
    423       1.6381      2.00000
    424       1.6679      2.00000
    425       1.6735      2.00000
    426       1.7402      2.00000
    427       1.7688      2.00000
    428       1.7755      2.00000
    429       1.7888      2.00000
    430       1.7990      2.00000
    431       1.8068      2.00000
    432       1.8196      2.00000
    433       7.6578      0.00000
    434       8.0761      0.00000
    435       8.1048      0.00000
    436       8.1602      0.00000
    437       8.2650      0.00000
    438       8.4064      0.00000
    439       8.4349      0.00000
    440       8.4529      0.00000
    441       8.4655      0.00000
    442       8.4834      0.00000
    443       8.5149      0.00000
    444       8.5622      0.00000
    445       8.5677      0.00000
    446       8.6159      0.00000
    447       8.6373      0.00000
    448       8.6525      0.00000
    449       8.6997      0.00000
    450       8.7443      0.00000
    451       8.7774      0.00000
    452       8.7834      0.00000
    453       8.8127      0.00000
    454       8.8332      0.00000
    455       8.8599      0.00000
    456       8.8659      0.00000
    457       8.8830      0.00000
    458       8.9127      0.00000
    459       8.9299      0.00000
    460       8.9381      0.00000
    461       8.9722      0.00000
    462       8.9832      0.00000
    463       8.9877      0.00000
    464       9.0118      0.00000
    465       9.0232      0.00000
    466       9.0558      0.00000
    467       9.0818      0.00000
    468       9.0940      0.00000
    469       9.1242      0.00000
    470       9.1326      0.00000
    471       9.1427      0.00000
    472       9.1626      0.00000
    473       9.1718      0.00000
    474       9.1790      0.00000
    475       9.2073      0.00000
    476       9.2348      0.00000
    477       9.2391      0.00000
    478       9.2518      0.00000
    479       9.2620      0.00000
    480       9.2743      0.00000
    481       9.3009      0.00000
    482       9.3070      0.00000
    483       9.3187      0.00000
    484       9.3348      0.00000
    485       9.3419      0.00000
    486       9.3586      0.00000
    487       9.3593      0.00000
    488       9.3823      0.00000
    489       9.3883      0.00000
    490       9.3972      0.00000
    491       9.4039      0.00000
    492       9.4109      0.00000
    493       9.4276      0.00000
    494       9.4290      0.00000
    495       9.4416      0.00000
    496       9.4509      0.00000
    497       9.4565      0.00000
    498       9.4664      0.00000
    499       9.4825      0.00000
    500       9.4864      0.00000
    501       9.5010      0.00000
    502       9.5162      0.00000
    503       9.5304      0.00000
    504       9.5397      0.00000
    505       9.5567      0.00000
    506       9.5695      0.00000
    507       9.5972      0.00000
    508       9.6168      0.00000
    509       9.6397      0.00000
    510       9.6607      0.00000
    511       9.6756      0.00000
    512       9.6774      0.00000
    513       9.7088      0.00000
    514       9.7240      0.00000
    515       9.7444      0.00000
    516       9.7525      0.00000
    517       9.7664      0.00000
    518       9.7983      0.00000
    519       9.8067      0.00000
    520       9.8259      0.00000
    521       9.8310      0.00000
    522       9.8633      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0862      2.00000
      2     -36.0649      2.00000
      3     -36.0291      2.00000
      4     -35.9922      2.00000
      5     -35.9876      2.00000
      6     -35.9785      2.00000
      7     -35.9719      2.00000
      8     -35.9692      2.00000
      9     -35.9644      2.00000
     10     -35.9551      2.00000
     11     -35.9429      2.00000
     12     -35.8991      2.00000
     13     -35.8646      2.00000
     14     -35.8243      2.00000
     15     -35.7971      2.00000
     16     -35.7702      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7394      2.00000
     20     -35.7391      2.00000
     21     -35.7363      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7278      2.00000
     26     -35.7263      2.00000
     27     -35.7259      2.00000
     28     -35.7232      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3296      2.00000
     32     -18.3058      2.00000
     33     -18.3004      2.00000
     34     -18.2904      2.00000
     35     -18.2837      2.00000
     36     -18.2763      2.00000
     37     -18.2392      2.00000
     38     -18.2349      2.00000
     39     -18.2266      2.00000
     40     -18.2230      2.00000
     41     -18.2192      2.00000
     42     -18.2065      2.00000
     43     -18.1701      2.00000
     44     -18.1650      2.00000
     45     -18.1260      2.00000
     46     -18.1246      2.00000
     47     -18.1218      2.00000
     48     -18.0291      2.00000
     49     -17.4182      2.00000
     50     -17.4007      2.00000
     51     -17.3685      2.00000
     52     -17.3663      2.00000
     53     -17.3508      2.00000
     54     -17.3466      2.00000
     55     -17.2571      2.00000
     56     -17.2498      2.00000
     57     -17.2438      2.00000
     58     -17.2252      2.00000
     59     -17.2236      2.00000
     60     -17.2186      2.00000
     61     -17.2107      2.00000
     62     -17.1998      2.00000
     63     -17.1952      2.00000
     64     -17.1790      2.00000
     65     -17.1753      2.00000
     66     -17.1612      2.00000
     67     -17.1544      2.00000
     68     -17.1482      2.00000
     69     -17.1431      2.00000
     70     -17.1377      2.00000
     71     -17.1282      2.00000
     72     -17.1162      2.00000
     73     -17.1155      2.00000
     74     -17.1103      2.00000
     75     -17.1059      2.00000
     76     -17.0863      2.00000
     77     -17.0768      2.00000
     78     -17.0668      2.00000
     79     -17.0572      2.00000
     80     -17.0524      2.00000
     81     -17.0510      2.00000
     82     -17.0476      2.00000
     83     -17.0354      2.00000
     84     -17.0310      2.00000
     85     -17.0189      2.00000
     86     -17.0094      2.00000
     87     -17.0073      2.00000
     88     -16.9932      2.00000
     89     -16.9882      2.00000
     90     -16.9731      2.00000
     91     -16.9577      2.00000
     92     -16.9522      2.00000
     93     -16.9393      2.00000
     94     -16.9388      2.00000
     95     -16.9308      2.00000
     96     -16.9180      2.00000
     97     -16.9110      2.00000
     98     -16.9067      2.00000
     99     -16.9019      2.00000
    100     -16.8962      2.00000
    101     -16.8910      2.00000
    102     -16.8885      2.00000
    103     -16.8853      2.00000
    104     -16.8783      2.00000
    105     -16.8732      2.00000
    106     -16.8719      2.00000
    107     -16.8673      2.00000
    108     -16.8583      2.00000
    109     -16.8552      2.00000
    110     -16.8523      2.00000
    111     -16.8491      2.00000
    112     -16.8421      2.00000
    113     -16.8362      2.00000
    114     -16.8295      2.00000
    115     -16.8206      2.00000
    116     -16.8051      2.00000
    117     -16.8019      2.00000
    118     -16.7928      2.00000
    119     -16.7875      2.00000
    120     -16.7829      2.00000
    121     -16.7788      2.00000
    122     -16.7570      2.00000
    123     -16.7292      2.00000
    124     -16.7272      2.00000
    125     -16.7123      2.00000
    126     -16.7102      2.00000
    127     -16.6928      2.00000
    128     -16.6725      2.00000
    129     -16.6700      2.00000
    130     -16.6608      2.00000
    131     -16.6453      2.00000
    132     -16.6375      2.00000
    133     -16.6269      2.00000
    134     -16.6227      2.00000
    135     -16.6193      2.00000
    136     -16.6192      2.00000
    137     -16.6034      2.00000
    138     -16.5997      2.00000
    139     -15.5216      2.00000
    140     -15.4860      2.00000
    141     -15.4391      2.00000
    142     -15.4270      2.00000
    143     -15.4182      2.00000
    144     -15.4138      2.00000
    145     -15.3921      2.00000
    146     -15.3845      2.00000
    147     -15.3716      2.00000
    148     -15.3555      2.00000
    149     -15.3536      2.00000
    150     -15.3441      2.00000
    151     -15.3373      2.00000
    152     -15.3190      2.00000
    153     -15.3087      2.00000
    154     -15.3081      2.00000
    155     -15.3017      2.00000
    156     -15.2990      2.00000
    157     -15.2628      2.00000
    158     -15.2599      2.00000
    159     -15.2560      2.00000
    160     -15.2452      2.00000
    161     -15.2136      2.00000
    162     -15.2121      2.00000
    163     -15.2098      2.00000
    164     -15.2070      2.00000
    165     -15.2014      2.00000
    166     -15.1957      2.00000
    167     -15.1767      2.00000
    168     -15.1754      2.00000
    169     -15.1690      2.00000
    170     -15.1584      2.00000
    171     -15.1281      2.00000
    172     -15.1271      2.00000
    173     -15.1167      2.00000
    174     -15.1105      2.00000
    175     -15.1041      2.00000
    176     -15.0963      2.00000
    177     -15.0921      2.00000
    178     -15.0838      2.00000
    179     -15.0723      2.00000
    180     -15.0709      2.00000
    181     -15.0657      2.00000
    182     -15.0604      2.00000
    183     -15.0529      2.00000
    184     -15.0473      2.00000
    185     -15.0426      2.00000
    186     -15.0397      2.00000
    187     -15.0372      2.00000
    188     -15.0033      2.00000
    189     -14.9991      2.00000
    190     -14.9744      2.00000
    191     -14.9535      2.00000
    192     -14.9476      2.00000
    193     -14.9053      2.00000
    194     -14.7873      2.00000
    195     -14.7758      2.00000
    196     -14.6680      2.00000
    197     -14.6363      2.00000
    198     -14.5898      2.00000
    199      -5.1945      2.00000
    200      -5.1259      2.00000
    201      -5.0848      2.00000
    202      -5.0795      2.00000
    203      -5.0096      2.00000
    204      -5.0019      2.00000
    205      -4.9957      2.00000
    206      -4.9304      2.00000
    207      -4.9263      2.00000
    208      -4.9208      2.00000
    209      -4.9108      2.00000
    210      -4.9057      2.00000
    211      -4.8561      2.00000
    212      -4.8475      2.00000
    213      -4.8226      2.00000
    214      -4.7880      2.00000
    215      -4.7854      2.00000
    216      -4.7370      2.00000
    217      -3.3417      2.00000
    218      -3.2900      2.00000
    219      -3.2473      2.00000
    220      -3.2200      2.00000
    221      -3.1985      2.00000
    222      -3.1953      2.00000
    223      -3.1706      2.00000
    224      -3.0046      2.00000
    225      -2.9835      2.00000
    226      -2.9744      2.00000
    227      -2.9688      2.00000
    228      -2.9579      2.00000
    229      -2.9551      2.00000
    230      -2.9331      2.00000
    231      -2.8987      2.00000
    232      -2.8919      2.00000
    233      -2.8767      2.00000
    234      -2.8692      2.00000
    235      -2.8622      2.00000
    236      -2.8550      2.00000
    237      -2.8467      2.00000
    238      -2.8261      2.00000
    239      -2.8180      2.00000
    240      -2.8014      2.00000
    241      -2.7943      2.00000
    242      -2.7834      2.00000
    243      -2.7339      2.00000
    244      -2.6849      2.00000
    245      -2.6588      2.00000
    246      -2.6464      2.00000
    247      -2.6405      2.00000
    248      -2.6182      2.00000
    249      -2.6120      2.00000
    250      -2.6064      2.00000
    251      -2.5881      2.00000
    252      -2.5749      2.00000
    253      -2.5620      2.00000
    254      -2.5402      2.00000
    255      -2.4960      2.00000
    256      -2.4805      2.00000
    257      -2.4698      2.00000
    258      -2.4531      2.00000
    259      -2.4454      2.00000
    260      -2.4304      2.00000
    261      -2.4237      2.00000
    262      -2.4177      2.00000
    263      -2.3957      2.00000
    264      -2.3845      2.00000
    265      -2.3689      2.00000
    266      -2.3517      2.00000
    267      -2.3449      2.00000
    268      -2.3310      2.00000
    269      -2.3264      2.00000
    270      -2.3232      2.00000
    271      -2.2822      2.00000
    272      -2.2735      2.00000
    273      -2.2137      2.00000
    274      -2.0399      2.00000
    275      -1.8997      2.00000
    276      -1.7219      2.00000
    277      -1.0617      2.00000
    278      -1.0033      2.00000
    279      -0.9927      2.00000
    280      -0.9830      2.00000
    281      -0.9774      2.00000
    282      -0.9708      2.00000
    283      -0.9534      2.00000
    284      -0.8430      2.00000
    285      -0.8342      2.00000
    286      -0.8228      2.00000
    287      -0.7976      2.00000
    288      -0.7925      2.00000
    289      -0.7775      2.00000
    290      -0.7731      2.00000
    291      -0.7479      2.00000
    292      -0.6908      2.00000
    293      -0.6683      2.00000
    294      -0.6222      2.00000
    295      -0.6135      2.00000
    296      -0.5961      2.00000
    297      -0.5737      2.00000
    298      -0.5704      2.00000
    299      -0.5614      2.00000
    300      -0.5547      2.00000
    301      -0.5503      2.00000
    302      -0.5331      2.00000
    303      -0.5309      2.00000
    304      -0.4942      2.00000
    305      -0.4867      2.00000
    306      -0.4772      2.00000
    307      -0.4733      2.00000
    308      -0.4728      2.00000
    309      -0.4539      2.00000
    310      -0.4450      2.00000
    311      -0.4388      2.00000
    312      -0.4285      2.00000
    313      -0.4083      2.00000
    314      -0.4003      2.00000
    315      -0.3944      2.00000
    316      -0.3508      2.00000
    317      -0.3429      2.00000
    318      -0.3304      2.00000
    319      -0.3222      2.00000
    320      -0.3163      2.00000
    321      -0.3049      2.00000
    322      -0.2995      2.00000
    323      -0.2845      2.00000
    324      -0.2516      2.00000
    325      -0.2472      2.00000
    326      -0.2436      2.00000
    327      -0.2126      2.00000
    328      -0.1984      2.00000
    329      -0.1945      2.00000
    330      -0.1549      2.00000
    331      -0.1024      2.00000
    332      -0.0915      2.00000
    333      -0.0505      2.00000
    334      -0.0463      2.00000
    335      -0.0408      2.00000
    336      -0.0326      2.00000
    337       0.0259      2.00000
    338       0.0519      2.00000
    339       0.0599      2.00000
    340       0.0984      2.00000
    341       0.1101      2.00000
    342       0.1149      2.00000
    343       0.1483      2.00000
    344       0.1536      2.00000
    345       0.1639      2.00000
    346       0.1673      2.00000
    347       0.1755      2.00000
    348       0.1894      2.00000
    349       0.2110      2.00000
    350       0.2145      2.00000
    351       0.2216      2.00000
    352       0.2312      2.00000
    353       0.2694      2.00000
    354       0.3094      2.00000
    355       0.3188      2.00000
    356       0.3356      2.00000
    357       0.3375      2.00000
    358       0.4225      2.00000
    359       0.4296      2.00000
    360       0.4557      2.00000
    361       0.4854      2.00000
    362       0.4879      2.00000
    363       0.5039      2.00000
    364       0.5091      2.00000
    365       0.5193      2.00000
    366       0.5644      2.00000
    367       0.8348      2.00000
    368       0.8825      2.00000
    369       0.9138      2.00000
    370       0.9346      2.00000
    371       0.9439      2.00000
    372       0.9645      2.00000
    373       0.9996      2.00000
    374       1.0421      2.00000
    375       1.0512      2.00000
    376       1.0898      2.00000
    377       1.0936      2.00000
    378       1.1009      2.00000
    379       1.1358      2.00000
    380       1.1403      2.00000
    381       1.1592      2.00000
    382       1.1790      2.00000
    383       1.1823      2.00000
    384       1.1922      2.00000
    385       1.1947      2.00000
    386       1.2074      2.00000
    387       1.2218      2.00000
    388       1.2351      2.00000
    389       1.2434      2.00000
    390       1.2581      2.00000
    391       1.2625      2.00000
    392       1.2706      2.00000
    393       1.2862      2.00000
    394       1.2929      2.00000
    395       1.3016      2.00000
    396       1.3213      2.00000
    397       1.3420      2.00000
    398       1.3472      2.00000
    399       1.3517      2.00000
    400       1.3624      2.00000
    401       1.3803      2.00000
    402       1.3888      2.00000
    403       1.4102      2.00000
    404       1.4159      2.00000
    405       1.4393      2.00000
    406       1.4483      2.00000
    407       1.4677      2.00000
    408       1.4782      2.00000
    409       1.4854      2.00000
    410       1.4909      2.00000
    411       1.5061      2.00000
    412       1.5262      2.00000
    413       1.5387      2.00000
    414       1.5456      2.00000
    415       1.5523      2.00000
    416       1.5650      2.00000
    417       1.5774      2.00000
    418       1.5896      2.00000
    419       1.5928      2.00000
    420       1.6075      2.00000
    421       1.6123      2.00000
    422       1.6277      2.00000
    423       1.6345      2.00000
    424       1.6626      2.00000
    425       1.6715      2.00000
    426       1.7390      2.00000
    427       1.7681      2.00000
    428       1.7751      2.00000
    429       1.7924      2.00000
    430       1.7988      2.00000
    431       1.8014      2.00000
    432       1.8218      2.00000
    433       7.6665      0.00000
    434       8.0878      0.00000
    435       8.1177      0.00000
    436       8.1591      0.00000
    437       8.2611      0.00000
    438       8.4122      0.00000
    439       8.4365      0.00000
    440       8.4626      0.00000
    441       8.4717      0.00000
    442       8.4829      0.00000
    443       8.5068      0.00000
    444       8.5556      0.00000
    445       8.5626      0.00000
    446       8.6085      0.00000
    447       8.6270      0.00000
    448       8.6617      0.00000
    449       8.6703      0.00000
    450       8.7509      0.00000
    451       8.7665      0.00000
    452       8.7967      0.00000
    453       8.8312      0.00000
    454       8.8561      0.00000
    455       8.8704      0.00000
    456       8.8786      0.00000
    457       8.8875      0.00000
    458       8.8994      0.00000
    459       8.9193      0.00000
    460       8.9333      0.00000
    461       8.9484      0.00000
    462       8.9775      0.00000
    463       8.9906      0.00000
    464       8.9944      0.00000
    465       9.0168      0.00000
    466       9.0639      0.00000
    467       9.0761      0.00000
    468       9.0919      0.00000
    469       9.1252      0.00000
    470       9.1325      0.00000
    471       9.1419      0.00000
    472       9.1577      0.00000
    473       9.1741      0.00000
    474       9.1860      0.00000
    475       9.2053      0.00000
    476       9.2180      0.00000
    477       9.2401      0.00000
    478       9.2471      0.00000
    479       9.2676      0.00000
    480       9.2828      0.00000
    481       9.2906      0.00000
    482       9.3129      0.00000
    483       9.3293      0.00000
    484       9.3441      0.00000
    485       9.3541      0.00000
    486       9.3599      0.00000
    487       9.3637      0.00000
    488       9.3798      0.00000
    489       9.3827      0.00000
    490       9.3956      0.00000
    491       9.4104      0.00000
    492       9.4155      0.00000
    493       9.4259      0.00000
    494       9.4359      0.00000
    495       9.4454      0.00000
    496       9.4569      0.00000
    497       9.4609      0.00000
    498       9.4699      0.00000
    499       9.4718      0.00000
    500       9.4839      0.00000
    501       9.4981      0.00000
    502       9.5063      0.00000
    503       9.5111      0.00000
    504       9.5437      0.00000
    505       9.5662      0.00000
    506       9.5751      0.00000
    507       9.5887      0.00000
    508       9.6022      0.00000
    509       9.6408      0.00000
    510       9.6502      0.00000
    511       9.6674      0.00000
    512       9.6924      0.00000
    513       9.7156      0.00000
    514       9.7168      0.00000
    515       9.7413      0.00000
    516       9.7470      0.00000
    517       9.7599      0.00000
    518       9.7847      0.00000
    519       9.8176      0.00000
    520       9.8337      0.00000
    521       9.8390      0.00000
    522       9.8543      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.033   0.086   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.086   0.030  -8.647  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.588  -0.026   0.065  10.336
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.049  -0.062  -0.026   0.065  10.336   0.034  -0.087 -12.291
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.096   0.255   0.148  -0.042   0.112   0.065
  0.521   0.137  -0.090   0.239   0.137  -0.023   0.062   0.036
 -0.096  -0.090   2.214  -0.047  -0.038   0.267  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.148   0.137  -0.038   0.103   2.248  -0.028   0.073   0.294
 -0.042  -0.023   0.267  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.26978-16858.59336-15861.56158    21.41842   -30.77986    41.55680
  Hartree  5620.44316  5605.44220  6058.08662    10.72132   -18.54302     5.55305
  E(xc)   -4053.08297 -4053.23806 -4048.51966     0.06789    -0.02333     0.26866
  Local   -2051.89723 -2013.85847 -3380.83831   -31.12645    49.37077   -30.40899
  n-local -2179.98355 -2180.93441 -2195.73919    -0.12814    -0.29418    -0.72256
  augment  1163.81394  1164.40383  1164.28877    -0.00333     0.03315    -0.98648
  Kinetic 15122.82954 15133.77917 15059.40531    -0.41020     0.27328   -15.32585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.18576   -44.03798   -45.91694     0.53950     0.03682    -0.06538
  in kB     -46.14169   -43.06356   -44.90093     0.52756     0.03600    -0.06393
  external pressure =      -44.70 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
 -----------------------------------------------------------------------------------------------
   0.878E+02 0.404E+01 0.104E+03   -.104E+03 0.641E+01 -.132E+03   0.158E+02 -.104E+02 0.274E+02   -.564E-04 -.477E-05 0.787E-04
   0.809E+02 -.165E+01 0.948E+02   -.957E+02 0.128E+02 -.123E+03   0.147E+02 -.112E+02 0.281E+02   0.196E-03 0.257E-04 -.107E-03
   0.898E+02 0.492E+01 0.111E+03   -.107E+03 0.477E+01 -.139E+03   0.167E+02 -.969E+01 0.273E+02   0.475E-04 -.359E-04 -.190E-04
   -.861E+02 -.434E+01 -.113E+03   0.101E+03 -.632E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   0.165E-03 0.139E-03 0.418E-04
   -.822E+02 0.214E+01 -.942E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.261E-04 0.336E-04 0.338E-05
   -.839E+02 0.282E+00 -.993E+02   0.993E+02 -.112E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.107E-03 0.342E-04 -.878E-04
   -.468E+02 0.775E+02 0.106E+03   0.473E+02 -.975E+02 -.133E+03   -.506E+00 0.200E+02 0.270E+02   0.472E-03 -.240E-03 0.172E-03
   -.388E+02 0.741E+02 0.866E+02   0.364E+02 -.933E+02 -.114E+03   0.238E+01 0.192E+02 0.273E+02   0.276E-04 -.158E-03 -.306E-04
   -.489E+02 0.768E+02 0.110E+03   0.491E+02 -.964E+02 -.138E+03   -.210E+00 0.197E+02 0.271E+02   0.208E-03 -.127E-03 0.814E-04
   0.451E+02 -.784E+02 -.115E+03   -.463E+02 0.986E+02 0.142E+03   0.115E+01 -.202E+02 -.270E+02   -.104E-04 0.846E-04 0.444E-04
   0.391E+02 -.743E+02 -.935E+02   -.369E+02 0.933E+02 0.121E+03   -.221E+01 -.190E+02 -.277E+02   -.105E-03 0.229E-03 -.539E-04
   0.421E+02 -.755E+02 -.952E+02   -.405E+02 0.950E+02 0.122E+03   -.157E+01 -.195E+02 -.271E+02   -.260E-03 0.275E-03 -.140E-03
   -.398E+02 -.791E+02 0.106E+03   0.564E+02 0.892E+02 -.133E+03   -.165E+02 -.101E+02 0.272E+02   -.127E-03 0.721E-03 0.275E-03
   -.433E+02 -.692E+02 0.839E+02   0.608E+02 0.765E+02 -.111E+03   -.175E+02 -.735E+01 0.272E+02   -.332E-04 0.115E-03 0.744E-04
   -.406E+02 -.801E+02 0.111E+03   0.573E+02 0.900E+02 -.138E+03   -.167E+02 -.989E+01 0.272E+02   -.630E-04 0.222E-03 0.122E-03
   0.384E+02 0.797E+02 -.115E+03   -.547E+02 -.903E+02 0.142E+03   0.163E+02 0.106E+02 -.272E+02   -.200E-04 -.203E-03 -.101E-03
   0.429E+02 0.702E+02 -.940E+02   -.602E+02 -.777E+02 0.122E+03   0.173E+02 0.748E+01 -.278E+02   0.101E-03 -.252E-03 -.157E-03
   0.430E+02 0.733E+02 -.945E+02   -.603E+02 -.816E+02 0.122E+03   0.174E+02 0.827E+01 -.272E+02   -.105E-04 -.412E-03 -.208E-03
   -.853E+02 0.215E+01 0.951E+02   0.103E+03 -.117E+02 -.121E+03   -.181E+02 0.956E+01 0.261E+02   0.125E-03 0.134E-03 0.713E-04
   -.106E+03 -.772E+01 0.103E+03   0.125E+03 -.854E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.186E-03 0.482E-04 0.640E-04
   -.977E+02 -.542E+01 0.105E+03   0.116E+03 -.317E+01 -.132E+03   -.187E+02 0.860E+01 0.265E+02   -.127E-03 -.183E-03 -.105E-03
   0.870E+02 -.486E-01 -.104E+03   -.105E+03 0.977E+01 0.130E+03   0.179E+02 -.971E+01 -.264E+02   0.347E-03 0.322E-03 0.138E-03
   0.106E+03 0.842E+01 -.107E+03   -.126E+03 -.293E+00 0.133E+03   0.192E+02 -.813E+01 -.263E+02   -.314E-03 -.223E-03 -.944E-04
   0.909E+02 0.146E+01 -.957E+02   -.108E+03 0.874E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.980E-04 0.388E-04 0.131E-04
   0.430E+02 -.735E+02 0.958E+02   -.424E+02 0.925E+02 -.124E+03   -.582E+00 -.190E+02 0.278E+02   0.185E-04 -.890E-04 0.341E-04
   0.593E+02 -.865E+02 0.104E+03   -.611E+02 0.107E+03 -.130E+03   0.179E+01 -.203E+02 0.266E+02   0.274E-03 -.158E-03 -.762E-04
   0.534E+02 -.804E+02 0.105E+03   -.545E+02 0.100E+03 -.132E+03   0.107E+01 -.199E+02 0.268E+02   0.178E-03 -.130E-03 -.839E-04
   -.452E+02 0.737E+02 -.102E+03   0.450E+02 -.930E+02 0.130E+03   0.177E+00 0.193E+02 -.276E+02   -.451E-03 0.427E-03 0.201E-03
   -.596E+02 0.865E+02 -.106E+03   0.611E+02 -.107E+03 0.133E+03   -.159E+01 0.202E+02 -.266E+02   -.227E-03 0.158E-03 0.880E-04
   -.468E+02 0.766E+02 -.966E+02   0.464E+02 -.962E+02 0.124E+03   0.444E+00 0.196E+02 -.273E+02   -.220E-03 0.179E-03 0.861E-04
   0.429E+02 0.781E+02 0.950E+02   -.603E+02 -.876E+02 -.122E+03   0.174E+02 0.953E+01 0.274E+02   -.285E-04 0.136E-03 -.134E-03
   0.456E+02 0.961E+02 0.104E+03   -.624E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.636E-04 0.218E-03 -.134E-03
   0.439E+02 0.877E+02 0.105E+03   -.610E+02 -.988E+02 -.131E+03   0.170E+02 0.111E+02 0.266E+02   -.839E-04 0.221E-03 -.143E-03
   -.425E+02 -.784E+02 -.101E+03   0.599E+02 0.881E+02 0.128E+03   -.174E+02 -.974E+01 -.272E+02   0.501E-04 -.570E-03 0.218E-03
   -.459E+02 -.971E+02 -.106E+03   0.630E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   0.894E-04 -.358E-03 0.184E-03
   -.437E+02 -.795E+02 -.965E+02   0.611E+02 0.890E+02 0.124E+03   -.174E+02 -.948E+01 -.272E+02   -.474E-07 -.307E-03 0.126E-03
   -.615E+02 -.282E+02 0.390E+01   0.869E+02 0.480E+02 -.450E+01   -.254E+02 -.198E+02 0.605E+00   -.820E-04 0.139E-03 0.323E-04
   -.659E+02 -.244E+02 -.934E+00   0.920E+02 0.433E+02 -.404E+00   -.261E+02 -.189E+02 0.134E+01   0.406E-04 -.239E-04 -.433E-04
   -.634E+02 -.254E+02 0.101E+02   0.890E+02 0.448E+02 -.105E+02   -.257E+02 -.194E+02 0.454E+00   -.558E-04 0.409E-04 0.323E-04
   0.585E+02 0.312E+02 -.116E+02   -.838E+02 -.514E+02 0.120E+02   0.252E+02 0.202E+02 -.432E+00   -.213E-04 0.227E-04 0.613E-04
   0.642E+02 0.218E+02 0.125E+01   -.899E+02 -.407E+02 -.309E+00   0.258E+02 0.189E+02 -.944E+00   0.933E-05 0.555E-04 0.618E-04
   0.643E+02 0.262E+02 -.345E+00   -.902E+02 -.455E+02 0.116E+01   0.259E+02 0.194E+02 -.812E+00   -.929E-04 0.111E-03 -.346E-04
   0.562E+02 -.446E+02 -.148E+01   -.860E+02 0.569E+02 0.151E+01   0.298E+02 -.123E+02 -.343E-01   -.583E-04 0.462E-04 0.155E-03
   0.515E+02 -.432E+02 -.926E+01   -.807E+02 0.562E+02 0.863E+01   0.293E+02 -.130E+02 0.634E+00   0.302E-04 0.652E-05 0.164E-03
   0.542E+02 -.428E+02 0.786E+01   -.839E+02 0.554E+02 -.804E+01   0.297E+02 -.126E+02 0.177E+00   -.347E-04 -.623E-04 0.985E-04
   -.560E+02 0.460E+02 -.841E+01   0.860E+02 -.581E+02 0.840E+01   -.300E+02 0.121E+02 0.771E-02   -.180E-04 0.115E-04 -.128E-03
   -.513E+02 0.461E+02 0.467E+01   0.805E+02 -.590E+02 -.410E+01   -.293E+02 0.129E+02 -.581E+00   -.375E-04 -.504E-06 -.190E-03
   -.533E+02 0.412E+02 0.506E+01   0.830E+02 -.539E+02 -.476E+01   -.297E+02 0.127E+02 -.300E+00   -.369E-04 -.891E-04 -.141E-03
   0.550E+01 0.664E+02 0.208E+00   -.170E+01 -.985E+02 -.597E+00   -.379E+01 0.321E+02 0.390E+00   -.450E-04 0.536E-04 0.625E-04
   0.155E+02 0.677E+02 -.800E+01   -.119E+02 -.993E+02 0.755E+01   -.358E+01 0.316E+02 0.446E+00   0.821E-04 -.272E-04 0.413E-05
   0.848E+01 0.671E+02 0.802E+01   -.447E+01 -.991E+02 -.831E+01   -.401E+01 0.320E+02 0.288E+00   0.689E-04 0.305E-04 0.331E-04
   -.369E+01 -.657E+02 -.899E+01   -.513E-01 0.979E+02 0.946E+01   0.374E+01 -.321E+02 -.476E+00   -.174E-03 -.528E-04 -.159E-04
   -.122E+02 -.659E+02 0.398E+01   0.867E+01 0.977E+02 -.322E+01   0.350E+01 -.318E+02 -.764E+00   0.898E-04 0.643E-04 0.979E-05
   -.112E+02 -.681E+02 0.420E+01   0.718E+01 0.100E+03 -.384E+01   0.400E+01 -.319E+02 -.355E+00   0.105E-03 0.134E-05 -.317E-04
   -.872E+02 0.140E+02 -.847E+01   0.116E+03 0.649E+00 0.985E+01   -.285E+02 -.146E+02 -.138E+01   0.682E-04 -.103E-04 -.421E-03
   -.858E+02 0.113E+02 -.208E+02   0.114E+03 0.340E+01 0.236E+02   -.285E+02 -.147E+02 -.276E+01   -.536E-04 0.462E-04 0.269E-03
   -.849E+02 0.120E+02 0.421E+01   0.113E+03 0.298E+01 -.396E+01   -.283E+02 -.149E+02 -.253E+00   0.188E-05 0.654E-04 -.927E-04
   0.894E+02 -.153E+02 0.286E+01   -.118E+03 0.958E+00 -.491E+01   0.287E+02 0.143E+02 0.205E+01   0.108E-03 -.866E-04 0.645E-04
   0.884E+02 -.125E+02 0.148E+02   -.117E+03 -.213E+01 -.171E+02   0.287E+02 0.146E+02 0.227E+01   0.446E-04 0.694E-04 -.563E-04
   0.845E+02 -.109E+02 0.136E+02   -.113E+03 -.411E+01 -.154E+02   0.283E+02 0.150E+02 0.188E+01   -.647E-04 0.540E-04 0.232E-03
   0.344E+02 -.751E+02 0.564E+01   -.617E+02 0.916E+02 -.628E+01   0.273E+02 -.165E+02 0.632E+00   -.638E-04 -.850E-04 -.625E-03
   0.323E+02 -.837E+02 -.130E+02   -.594E+02 0.101E+03 0.147E+02   0.271E+02 -.177E+02 -.169E+01   -.439E-04 0.958E-04 -.161E-03
   0.326E+02 -.790E+02 0.785E+01   -.597E+02 0.961E+02 -.808E+01   0.271E+02 -.170E+02 0.226E+00   -.543E-04 -.618E-04 -.285E-03
   -.351E+02 0.717E+02 -.171E+02   0.623E+02 -.879E+02 0.183E+02   -.273E+02 0.162E+02 -.121E+01   -.251E-05 -.665E-04 0.168E-03
   -.341E+02 0.825E+02 0.116E+02   0.611E+02 -.100E+03 -.135E+02   -.270E+02 0.176E+02 0.187E+01   0.621E-04 -.290E-04 0.322E-03
   -.322E+02 0.810E+02 0.671E+01   0.594E+02 -.983E+02 -.762E+01   -.272E+02 0.173E+02 0.924E+00   -.727E-04 0.279E-04 0.331E-03
   0.478E+02 0.668E+02 -.110E+01   -.486E+02 -.987E+02 0.994E+00   0.762E+00 0.319E+02 0.947E-01   -.749E-05 0.453E-04 -.659E-03
   0.561E+02 0.738E+02 -.153E+02   -.578E+02 -.106E+03 0.172E+02   0.177E+01 0.324E+02 -.197E+01   0.729E-05 -.456E-04 -.145E-03
   0.524E+02 0.677E+02 0.621E+01   -.536E+02 -.997E+02 -.620E+01   0.123E+01 0.319E+02 -.161E-01   0.319E-04 -.457E-04 -.230E-03
   -.437E+02 -.666E+02 -.583E+01   0.441E+02 0.983E+02 0.606E+01   -.428E+00 -.317E+02 -.228E+00   -.135E-04 -.344E-05 0.132E-03
   -.541E+02 -.710E+02 0.125E+02   0.557E+02 0.103E+03 -.145E+02   -.165E+01 -.322E+02 0.207E+01   -.104E-04 -.250E-04 0.183E-03
   -.539E+02 -.704E+02 0.960E+01   0.552E+02 0.103E+03 -.109E+02   -.132E+01 -.322E+02 0.128E+01   0.334E-04 -.269E-04 0.286E-03
   0.131E+02 0.112E+01 0.430E+02   -.222E+02 -.173E+01 -.750E+02   0.913E+01 0.608E+00 0.320E+02   0.803E-04 -.627E-05 0.998E-03
   -.286E+01 -.492E+00 -.510E+02   0.429E+01 0.615E+00 0.829E+02   -.143E+01 -.123E+00 -.319E+02   -.475E-04 -.755E-05 -.631E-05
   -.232E+00 -.100E+00 0.320E+02   0.108E+00 0.149E+00 -.649E+02   0.123E+00 -.490E-01 0.329E+02   0.335E-04 -.163E-04 0.713E-03
   -.299E+02 -.351E+01 -.426E+02   0.478E+02 0.480E+01 0.706E+02   -.180E+02 -.129E+01 -.280E+02   0.268E-03 0.114E-04 0.288E-03
   0.633E-01 0.687E-01 0.465E+02   -.190E+00 -.714E-01 -.789E+02   0.127E+00 0.207E-02 0.324E+02   0.496E-04 -.409E-04 -.731E-03
   0.128E+01 0.159E+00 0.372E+02   -.227E+01 -.235E+00 -.694E+02   0.990E+00 0.760E-01 0.322E+02   -.423E-05 -.375E-04 -.112E-02
   0.101E+03 0.490E+02 0.498E+01   -.993E+02 -.493E+02 -.508E+01   -.202E+01 0.343E+00 0.101E+00   0.152E-03 -.211E-03 0.471E-04
   0.108E+03 0.496E+02 -.243E+02   -.106E+03 -.506E+02 0.243E+02   -.187E+01 0.108E+01 0.321E-01   -.288E-04 -.377E-04 -.316E-04
   0.106E+03 0.494E+02 0.159E+02   -.104E+03 -.500E+02 -.157E+02   -.199E+01 0.616E+00 -.167E+00   0.713E-04 0.315E-04 0.400E-04
   -.956E+02 -.530E+02 -.187E+02   0.936E+02 0.529E+02 0.188E+02   0.200E+01 0.465E-01 -.129E+00   0.743E-04 0.553E-05 0.199E-03
   -.109E+03 -.525E+02 0.208E+02   0.107E+03 0.535E+02 -.206E+02   0.186E+01 -.100E+01 -.145E+00   0.398E-04 0.205E-04 -.486E-04
   -.106E+03 -.479E+02 0.106E+02   0.104E+03 0.487E+02 -.106E+02   0.193E+01 -.789E+00 -.384E-02   0.435E-04 0.817E-04 -.135E-03
   -.864E+02 0.690E+02 0.486E+01   0.859E+02 -.669E+02 -.489E+01   0.411E+00 -.206E+01 0.356E-01   -.251E-03 -.617E-04 -.681E-04
   -.100E+03 0.690E+02 -.284E+02   0.100E+03 -.669E+02 0.283E+02   0.423E-02 -.208E+01 0.979E-01   -.421E-04 0.442E-04 0.512E-04
   -.938E+02 0.684E+02 0.154E+02   0.934E+02 -.663E+02 -.152E+02   0.412E+00 -.205E+01 -.166E+00   -.860E-04 0.174E-04 0.165E-03
   0.875E+02 -.693E+02 -.211E+02   -.868E+02 0.672E+02 0.207E+02   -.652E+00 0.210E+01 0.331E+00   0.154E-03 0.387E-04 0.397E-04
   0.974E+02 -.705E+02 0.220E+02   -.974E+02 0.684E+02 -.218E+02   -.205E-01 0.216E+01 -.166E+00   -.365E-04 -.315E-04 -.180E-03
   0.974E+02 -.674E+02 0.130E+02   -.970E+02 0.654E+02 -.130E+02   -.326E+00 0.201E+01 -.500E-01   -.115E-03 -.117E-04 -.161E-03
   -.985E+01 -.112E+03 0.507E+01   0.845E+01 0.110E+03 -.534E+01   0.140E+01 0.149E+01 0.268E+00   -.411E-04 0.638E-04 0.785E-04
   -.134E+02 -.120E+03 -.265E+02   0.116E+02 0.118E+03 0.264E+02   0.186E+01 0.107E+01 0.129E+00   0.149E-04 0.279E-04 0.143E-04
   -.106E+02 -.117E+03 0.149E+02   0.905E+01 0.116E+03 -.148E+02   0.154E+01 0.142E+01 -.118E+00   0.163E-04 -.774E-04 0.489E-04
   0.721E+01 0.110E+03 -.178E+02   -.591E+01 -.108E+03 0.182E+02   -.130E+01 -.168E+01 -.343E+00   0.348E-05 -.405E-04 0.977E-04
   0.998E+01 0.121E+03 0.217E+02   -.815E+01 -.120E+03 -.216E+02   -.183E+01 -.112E+01 -.180E+00   0.475E-04 -.819E-04 -.534E-04
   0.118E+02 0.116E+03 0.123E+02   -.101E+02 -.115E+03 -.122E+02   -.163E+01 -.127E+01 -.937E-01   0.794E-04 -.129E-03 -.141E-03
   0.123E+02 0.543E+01 -.675E+02   -.120E+02 -.525E+01 0.677E+02   -.321E+00 -.180E+00 -.184E+00   0.117E-04 -.326E-04 0.144E-03
   -.916E+00 0.186E+00 -.336E+02   0.909E+00 -.171E+00 0.340E+02   0.810E-02 -.141E-01 -.454E+00   0.120E-03 0.151E-03 0.124E-03
   -.205E+01 -.663E+00 -.469E+02   0.202E+01 0.734E+00 0.472E+02   0.280E-01 -.698E-01 -.252E+00   0.133E-04 0.122E-03 0.195E-03
   0.319E+01 0.227E+01 0.288E+02   -.315E+01 -.242E+01 -.293E+02   -.419E-01 0.147E+00 0.467E+00   -.186E-03 -.159E-03 -.511E-04
   0.576E+00 -.250E+00 0.644E+02   -.573E+00 0.235E+00 -.645E+02   -.395E-02 0.132E-01 0.122E+00   -.111E-03 -.162E-03 -.629E-04
   -.681E+01 -.432E+01 0.550E+02   0.662E+01 0.422E+01 -.553E+02   0.186E+00 0.101E+00 0.276E+00   -.254E-03 -.401E-03 -.280E-03
   0.410E+01 0.696E+01 -.569E+02   -.401E+01 -.696E+01 0.571E+02   -.831E-01 0.213E-02 -.205E+00   0.438E-04 0.139E-03 -.307E-03
   0.110E+01 0.484E+01 -.504E+02   -.111E+01 -.480E+01 0.504E+02   0.160E-01 -.317E-01 -.250E-01   0.171E-03 0.409E-03 -.774E-04
   -.537E+00 0.120E+01 -.432E+02   0.527E+00 -.116E+01 0.434E+02   0.118E-01 -.432E-01 -.161E+00   0.654E-04 0.124E-03 -.236E-03
   -.668E+01 -.602E+01 0.425E+02   0.651E+01 0.607E+01 -.428E+02   0.171E+00 -.527E-01 0.255E+00   -.457E-04 -.282E-03 0.912E-04
   0.174E+01 -.124E+01 0.467E+02   -.170E+01 0.119E+01 -.467E+02   -.413E-01 0.530E-01 -.406E-01   -.158E-03 -.232E-03 0.129E-03
   -.162E+01 -.289E+01 0.595E+02   0.160E+01 0.287E+01 -.596E+02   0.151E-01 0.138E-01 0.161E+00   -.546E-04 0.314E-04 0.158E-03
   0.844E+01 0.406E+02 -.205E+01   -.936E+01 -.400E+02 0.203E+01   0.920E+00 -.603E+00 0.199E-01   0.871E-04 0.106E-03 -.413E-04
   0.971E+01 0.382E+02 -.838E+01   -.109E+02 -.374E+02 0.827E+01   0.117E+01 -.790E+00 0.107E+00   -.219E-04 -.342E-04 0.265E-04
   0.970E+01 0.410E+02 0.665E+01   -.108E+02 -.403E+02 -.648E+01   0.109E+01 -.677E+00 -.173E+00   0.468E-04 0.361E-04 -.138E-04
   -.725E+01 -.388E+02 -.379E+01   0.807E+01 0.383E+02 0.400E+01   -.824E+00 0.489E+00 -.209E+00   0.708E-04 0.439E-04 0.290E-04
   -.868E+01 -.396E+02 0.632E+01   0.973E+01 0.388E+02 -.619E+01   -.106E+01 0.794E+00 -.135E+00   0.642E-04 0.654E-04 0.914E-05
   -.988E+01 -.396E+02 0.551E+01   0.109E+02 0.390E+02 -.544E+01   -.104E+01 0.675E+00 -.721E-01   0.446E-05 -.297E-05 -.122E-05
   -.384E+02 -.108E+02 0.266E+01   0.384E+02 0.955E+01 -.254E+01   -.542E-02 0.127E+01 -.120E+00   -.544E-04 0.431E-04 -.693E-04
   -.404E+02 -.142E+02 -.850E+01   0.402E+02 0.130E+02 0.840E+01   0.220E+00 0.128E+01 0.982E-01   -.705E-04 0.151E-04 -.452E-04
   -.404E+02 -.115E+02 0.736E+01   0.404E+02 0.102E+02 -.720E+01   0.523E-01 0.131E+01 -.164E+00   -.424E-04 0.958E-05 -.161E-04
   0.363E+02 0.107E+02 -.105E+02   -.364E+02 -.930E+01 0.103E+02   0.110E+00 -.139E+01 0.136E+00   -.204E-04 -.144E-04 0.851E-04
   0.390E+02 0.116E+02 0.551E+01   -.388E+02 -.103E+02 -.536E+01   -.162E+00 -.136E+01 -.154E+00   0.400E-04 0.215E-04 0.828E-04
   0.408E+02 0.131E+02 0.473E+01   -.407E+02 -.119E+02 -.462E+01   -.129E+00 -.118E+01 -.111E+00   -.912E-04 0.458E-04 0.321E-04
   0.309E+02 -.295E+02 0.103E+01   -.298E+02 0.301E+02 -.907E+00   -.116E+01 -.586E+00 -.123E+00   -.144E-04 0.405E-04 -.487E-06
   0.311E+02 -.281E+02 -.100E+02   -.299E+02 0.285E+02 0.998E+01   -.119E+01 -.396E+00 0.514E-01   0.369E-04 -.746E-04 0.706E-04
   0.310E+02 -.292E+02 0.680E+01   -.298E+02 0.298E+02 -.667E+01   -.117E+01 -.608E+00 -.130E+00   -.993E-05 -.571E-04 0.396E-04
   -.294E+02 0.305E+02 -.818E+01   0.283E+02 -.312E+02 0.802E+01   0.115E+01 0.711E+00 0.156E+00   -.181E-04 -.199E-04 -.769E-04
   -.303E+02 0.281E+02 0.598E+01   0.290E+02 -.286E+02 -.581E+01   0.128E+01 0.536E+00 -.166E+00   0.103E-04 -.251E-04 -.785E-04
   -.307E+02 0.289E+02 0.590E+01   0.297E+02 -.293E+02 -.577E+01   0.106E+01 0.452E+00 -.124E+00   0.423E-06 -.807E-04 -.525E-04
   0.278E+02 0.759E+00 0.600E+02   -.320E+02 -.108E+01 -.665E+02   0.426E+01 0.323E+00 0.652E+01   0.484E-04 0.221E-05 0.448E-04
   -.257E+00 -.162E-01 -.697E+02   0.285E+00 0.176E-01 0.776E+02   -.275E-01 -.167E-02 -.789E+01   0.388E-05 -.220E-05 -.100E-03
   -.152E+01 -.806E-01 -.712E+02   0.175E+01 0.929E-01 0.790E+02   -.228E+00 -.127E-01 -.785E+01   0.248E-05 -.211E-05 -.161E-03
   -.154E+02 -.814E+00 -.685E+02   0.176E+02 0.963E+00 0.759E+02   -.217E+01 -.149E+00 -.747E+01   0.269E-04 0.110E-05 0.107E-03
   0.205E+01 0.209E-01 0.677E+02   -.239E+01 -.415E-01 -.755E+02   0.337E+00 0.199E-01 0.784E+01   0.147E-05 -.136E-05 -.275E-04
   -.322E+00 0.647E-01 -.757E+02   0.350E+00 -.769E-01 0.835E+02   -.258E-01 0.124E-01 -.786E+01   0.332E-05 -.116E-05 0.103E-03
 -----------------------------------------------------------------------------------------------
   0.659E+01 0.224E+00 -.519E+02   0.653E-13 0.345E-12 -.185E-12   -.659E+01 -.226E+00 0.519E+02   0.400E-03 -.699E-04 -.244E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93360      0.73163      0.42470        -0.003091     -0.001070      0.001850
      2.97610      0.75015      7.31120         0.003240      0.000343     -0.001324
      2.87318      0.69772     14.27566        -0.000072     -0.000985     -0.000752
      1.83840      7.53303      6.45074         0.001363      0.001719      0.001185
      1.80392      7.51640     13.35873        -0.000144      0.000650      0.000625
      1.84019      7.53102     20.26755         0.002086      0.000547     -0.000816
      7.54813      2.09925      0.47083         0.007980     -0.004041      0.003038
      7.41555      2.18448      7.34743         0.000830     -0.002032      0.000020
      7.52880      2.12077     14.28389         0.004289     -0.003038      0.001591
     -2.79558      6.19332      6.38414         0.000240      0.000710      0.000637
     -2.64304      6.09054     13.35517        -0.001810      0.003862     -0.000938
     -2.66615      6.11237     20.24440        -0.004553      0.004449     -0.001044
      3.94571      5.46271      0.47368        -0.001322      0.012405      0.004597
      3.94412      5.30830      7.35840        -0.000746      0.001929      0.001294
      3.94598      5.45448     14.28614        -0.001196      0.004696      0.001699
      0.84458      2.78864      6.38726        -0.000328     -0.002907     -0.002016
      0.83552      2.93853     13.35318         0.000550     -0.004114     -0.002151
      0.83827      2.91362     20.24096        -0.000836     -0.006983     -0.002137
      2.00472      7.60526      3.95177         0.003006      0.002133      0.001162
      1.99614      7.62823     10.86710         0.002478      0.000561      0.000961
      1.99736      7.62525     17.76997        -0.002542     -0.002948     -0.001433
      2.82263      0.68525      2.92612         0.005158      0.003741      0.001815
      2.74806      0.62732      9.80455        -0.004242     -0.003414     -0.002554
      2.86848      0.70373     16.77880         0.001516      0.000746     -0.000346
     -2.71625      6.11708      3.88241         0.001281     -0.002048      0.000595
     -2.81315      6.17684     10.86090         0.005035     -0.003119     -0.001832
     -2.77283      6.14751     17.74618         0.004127     -0.003356     -0.001914
      7.51479      2.15404      2.97691        -0.006484      0.006275      0.002998
      7.58158      2.10913      9.83914        -0.003792      0.002122      0.000540
      7.49948      2.14129     16.78737        -0.003329      0.003385      0.001418
      0.82630      2.86041      3.88513        -0.000441      0.003003     -0.001855
      0.82570      2.73999     10.85931        -0.001062      0.004064     -0.002992
      0.83408      2.78753     17.74241        -0.001818      0.005373     -0.002337
      3.95998      5.42151      2.97880         0.000416     -0.008991      0.003682
      3.95209      5.50901      9.84924         0.000934     -0.005015      0.002047
      3.96301      5.42675     16.78916        -0.000141     -0.005356      0.001451
     -0.85099      4.03501      1.69099        -0.000923      0.001489      0.000782
     -0.83087      4.02514      8.58217        -0.000124     -0.000840     -0.001713
     -0.84706      4.02870     15.52528        -0.000536      0.000830     -0.000160
      5.63635      4.23990      5.16815        -0.000088     -0.000221      0.001547
      5.61816      4.24769     12.10648         0.000367      0.001255      0.001564
      5.62990      4.23809     19.01100        -0.001772      0.001590      0.000527
      1.71318      5.51563      1.73011        -0.000717      0.001029      0.003095
      1.71225      5.52319      8.61783         0.000306      0.000379      0.002641
      1.71505      5.52761     15.54312        -0.000623     -0.000922      0.001467
      3.07775      2.77155      5.13488        -0.000389      0.000726     -0.001857
      3.06670      2.73550     12.08712        -0.000465     -0.000544     -0.004265
      3.07464      2.76141     18.98306        -0.000825     -0.000704     -0.002490
     -0.86585      6.98910      1.68907        -0.000240      0.000376      0.002013
     -0.87236      6.98556      8.58474         0.002069     -0.000395     -0.000435
     -0.85848      6.99117     15.52934         0.001063      0.000334      0.000610
      5.66731      1.28918      5.17867        -0.002384     -0.000274     -0.000234
      5.64634      1.28732     12.10003         0.001412      0.000869     -0.000346
      5.64041      1.27976     19.00761         0.002102     -0.000575     -0.001463
      5.03514      1.01798      1.76435         0.001381     -0.000221     -0.005978
      5.01402      1.02250      8.73656        -0.000887      0.000158      0.004866
      5.02513      1.03192     15.53923         0.000580      0.000407     -0.001691
     -0.23865      7.26404      5.07299         0.002388     -0.001703      0.000302
     -0.25559      7.25697     11.96300         0.001198      0.000800     -0.000968
     -0.23338      7.23784     18.89924        -0.000241     -0.000423      0.004328
      6.14866      3.81003      1.67826        -0.000959     -0.000150     -0.010706
      6.15869      3.86462      8.70640        -0.000073      0.001127     -0.003855
      6.14868      3.82961     15.51861        -0.000550     -0.000813     -0.005492
     -1.36425      4.47858      5.20970         0.000117     -0.000615      0.002722
     -1.37642      4.42441     11.98377         0.000735     -0.000530      0.005664
     -1.36389      4.42404     18.93453        -0.000962      0.000023      0.006283
      3.17499      3.40765      1.70561        -0.001480      0.001078     -0.009316
      3.13475      3.38909      8.73400        -0.000048     -0.001016     -0.003621
      3.16326      3.40957     15.53178        -0.000045     -0.000574     -0.004207
      1.60229      4.86459      5.17168        -0.000458      0.000201      0.002351
      1.63408      4.86470     11.97170        -0.000680      0.000217      0.003311
      1.63043      4.87864     18.91282         0.000117     -0.000451      0.005277
      0.04130      0.00049      1.80056         0.002913     -0.000449      0.008536
      4.75254      8.27027      8.21746        -0.001885      0.000341      0.000019
      0.00385     -0.00005     15.71642        -0.000582     -0.000365      0.005289
      4.71004      8.26939      5.03151         0.000757      0.000164      0.003639
      0.00067     -0.00068     12.47267         0.000435     -0.000600     -0.005625
     -4.75558      8.27289     19.27831        -0.000594      0.000176     -0.008682
      1.21022      2.11862      1.66286        -0.000018     -0.003114      0.000053
      1.16616      2.03524      8.61649        -0.000690     -0.000462     -0.000830
      1.20466      2.08142     15.51297         0.000028     -0.000729     -0.000517
      3.58426      6.10679      5.21741         0.001213     -0.001178      0.002248
      3.59323      6.23137     12.07648        -0.000177     -0.000552      0.000282
      3.59794      6.20790     18.98663        -0.001828     -0.000179     -0.000641
      2.40352      8.26274      1.70061        -0.000829     -0.000658     -0.000888
      7.17912      0.01088      8.63376        -0.000918      0.001092      0.000476
      2.37674      8.26803     15.52116         0.000914      0.000034     -0.000228
      2.36060      0.00981      5.13861         0.002677      0.000540     -0.001308
     -2.41852      8.27149     12.06275         0.000787     -0.000369     -0.002738
     -2.37204      8.26675     18.97151        -0.000065      0.000231     -0.000081
      5.99435      6.15976      1.67030        -0.001527      0.003238      0.001556
      5.94499      6.24417      8.62639        -0.000034      0.001108      0.000470
     -3.56860      6.19060     15.51632        -0.000122      0.000272      0.000728
     -1.21500      2.14159      5.20188         0.000471      0.000769      0.000362
     -1.17617      2.04300     12.07190         0.000241     -0.000143     -0.000431
     -1.18231      2.05743     18.97902        -0.001204      0.000442     -0.000801
      0.03494      5.57161      6.88638         0.000745     -0.000322      0.001406
      0.00728      5.51868     13.77842         0.001580      0.001493      0.001628
      0.01761      5.52496     20.69456         0.000501      0.001425      0.002682
      4.77007      2.74309      6.91682        -0.002008     -0.001807     -0.000851
      4.76944      2.75125     13.80605        -0.000840     -0.001758     -0.001558
      4.76068      2.72440     20.70894        -0.001228     -0.003836     -0.003533
      4.80445      2.76348      3.45247         0.000180      0.001047     -0.002830
      4.79164      2.77266     10.39990         0.002191      0.004325     -0.001554
      4.79014      2.76360     17.27429         0.001467      0.001039     -0.002934
     -0.02444      5.49923      3.41037        -0.001413     -0.003295      0.001444
     -0.01041      5.50832     10.29787        -0.001448     -0.002350      0.000764
     -0.00796      5.50105     17.21743        -0.000460      0.000313      0.001938
      3.67577      0.24804      1.70361         0.001028      0.000584     -0.000294
      3.66356      0.24621      8.61040         0.000089     -0.000649      0.000085
      3.67215      0.24871     15.53163         0.000662      0.000249     -0.000597
      1.12204      8.02953      5.16151         0.001379      0.000400      0.000392
      1.09954      8.02642     12.07127         0.001052      0.000758     -0.000047
      1.11493      8.02272     18.98414         0.000159     -0.000672     -0.000159
      7.51061      3.04313      1.70377        -0.000744      0.000852     -0.001193
      7.50019      3.07025      8.62134        -0.000915     -0.000053     -0.001323
      7.50367      3.04991     15.52903         0.000006      0.000231     -0.000692
     -2.73037      5.23808      5.16185         0.000077     -0.000584      0.001679
     -2.72154      5.21376     12.07617         0.000934      0.000325      0.001601
     -2.71407      5.20768     18.98250        -0.001045      0.000443      0.001574
      3.16474      4.97073      1.72382        -0.000264      0.000892      0.000046
      3.15066      4.94732      8.64449         0.000018     -0.000759      0.000686
      3.16246      4.97287     15.53912        -0.000499     -0.000609      0.000207
      1.62131      3.30072      5.14336        -0.000324      0.000340     -0.001054
      1.62387      3.30517     12.06609        -0.000202     -0.000142     -0.001143
      1.62942      3.31784     18.96691        -0.000816     -0.000768     -0.000112
      4.17929      8.22973      4.21036         0.000191     -0.001031      0.005086
     -4.77189      8.27191     13.45127         0.000846     -0.000269     -0.006233
      0.04948      0.00211     20.25812        -0.001681     -0.000479     -0.009456
      0.31177      0.01892      2.74119        -0.003108      0.000286      0.010623
      4.71007      8.26772      7.23763        -0.002435     -0.000672     -0.000350
     -4.76885      8.27082     16.69450         0.001421      0.000229      0.005864
 -----------------------------------------------------------------------------------
    total drift:                                0.001072     -0.002042     -0.006590


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63846286 eV

  energy  without entropy=     -934.63846286  energy(sigma->0) =     -934.63846286
 
 d Force = 0.4141414E-04[ 0.412E-04, 0.417E-04]  d Energy = 0.4128570E-04 0.128E-06
 d Force =-0.8635598E-02[-0.862E-02,-0.865E-02]  d Ewald  =-0.8636099E-02 0.501E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.18576      0.53950     -0.06538
      0.53950    -44.03798      0.03682
     -0.06538      0.03682    -45.91694
  FORCES: max atom, RMS     0.013295    0.004343
  FORCE total and by dimension    0.049903    0.012405
  Stress total and by dimension   79.213626   47.185763
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.481E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8328
 eigenvalue spectrum of G is  0.8272  6.8384


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61312.38 KBytes
  max/ min on nodes  :       5744.30       4782.90

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    7.52: real time    7.55


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.81
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.89

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.5638435E-04  (-0.1192369E-02)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602427 magnetization 

 Broyden mixing:
  rms(total) = 0.18594E-02    rms(broyden)= 0.18386E-02
  rms(prec ) = 0.18930E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95227363
  -Hartree energ DENC   =    -17283.97532620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55703638
  PAW double counting   =    101739.34479467  -101735.61207756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64807542
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63851937 eV

  energy without entropy =     -934.63851937  energy(sigma->0) =     -934.63851937


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




----------------------------------------- Iteration   18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.2566830E-04  (-0.2833516E-04)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602465 magnetization 

 Broyden mixing:
  rms(total) = 0.89779E-03    rms(broyden)= 0.89311E-03
  rms(prec ) = 0.94165E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9067
  0.9067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95227363
  -Hartree energ DENC   =    -17283.97358650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55688479
  PAW double counting   =    101739.33892360  -101735.60623238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64966330
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63854504 eV

  energy without entropy =     -934.63854504  energy(sigma->0) =     -934.63854504


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




----------------------------------------- Iteration   18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.1936787E-05  (-0.8612233E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602387 magnetization 

 Broyden mixing:
  rms(total) = 0.58057E-03    rms(broyden)= 0.58010E-03
  rms(prec ) = 0.61223E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6667
  1.0296  2.3038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95227363
  -Hartree energ DENC   =    -17283.97493286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55695282
  PAW double counting   =    101739.33808269  -101735.60535415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64842035
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63854310 eV

  energy without entropy =     -934.63854310  energy(sigma->0) =     -934.63854310


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




----------------------------------------- Iteration   18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.65: real time    0.65
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  3521
 total energy-change (2. order) : 0.4679750E-06  (-0.5331328E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602387 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.95227363
  -Hartree energ DENC   =    -17283.97639990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55701628
  PAW double counting   =    101739.33483287  -101735.60198281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64713783
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63854263 eV

  energy without entropy =     -934.63854263  energy(sigma->0) =     -934.63854263


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




 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 -71.4996       2 -71.4752       3 -71.4852       4 -71.4987       5 -71.4756
       6 -71.4837       7 -71.5199       8 -71.5037       9 -71.4824      10 -71.5377
      11 -71.4688      12 -71.4924      13 -71.5048      14 -71.5279      15 -71.4808
      16 -71.5212      17 -71.4640      18 -71.4996      19 -71.5262      20 -71.4934
      21 -71.4866      22 -71.4927      23 -71.4882      24 -71.4546      25 -71.5119
      26 -71.4876      27 -71.4989      28 -71.4972      29 -71.5025      30 -71.4523
      31 -71.4964      32 -71.4810      33 -71.5043      34 -71.4840      35 -71.5118
      36 -71.4517      37 -71.7358      38 -71.7331      39 -71.7022      40 -71.7558
      41 -71.7298      42 -71.7070      43 -71.7236      44 -71.7505      45 -71.6988
      46 -71.7354      47 -71.7262      48 -71.7143      49 -71.7023      50 -71.7474
      51 -71.6965      52 -71.6958      53 -71.7278      54 -71.7142      55 -71.6966
      56 -71.7087      57 -71.6920      58 -71.6914      59 -71.6955      60 -71.6942
      61 -71.7327      62 -71.7015      63 -71.6920      64 -71.7761      65 -71.6948
      66 -71.6911      67 -71.7175      68 -71.7027      69 -71.6899      70 -71.7524
      71 -71.6888      72 -71.6908      73 -71.2636      74 -71.0267      75 -71.2165
      76 -71.3391      77 -71.0683      78 -71.1131      79 -44.6362      80 -44.6142
      81 -44.6019      82 -44.6967      83 -44.5945      84 -44.6077      85 -44.6760
      86 -44.6021      87 -44.6106      88 -44.7489      89 -44.6131      90 -44.5988
      91 -44.6109      92 -44.6285      93 -44.6024      94 -44.6400      95 -44.5940
      96 -44.6157      97 -44.8530      98 -44.9594      99 -44.9183     100 -44.9809
     101 -44.8270     102 -44.8412     103 -44.8518     104 -44.8434     105 -44.8752
     106 -44.8667     107 -44.8517     108 -44.7752     109 -86.5480     110 -86.5541
     111 -86.5285     112 -86.5563     113 -86.5449     114 -86.5418     115 -86.5663
     116 -86.5542     117 -86.5280     118 -86.5891     119 -86.5408     120 -86.5419
     121 -86.5543     122 -86.5669     123 -86.5276     124 -86.5706     125 -86.5378
     126 -86.5464     127 -36.2365     128 -35.7155     129 -35.7412     130 -36.0875
     131 -35.5873     132 -35.9675
 
 
 
 E-fermi :   2.0971     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0861      2.00000
      2     -36.0649      2.00000
      3     -36.0292      2.00000
      4     -35.9924      2.00000
      5     -35.9875      2.00000
      6     -35.9785      2.00000
      7     -35.9720      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9551      2.00000
     11     -35.9428      2.00000
     12     -35.8993      2.00000
     13     -35.8645      2.00000
     14     -35.8243      2.00000
     15     -35.7972      2.00000
     16     -35.7701      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7394      2.00000
     20     -35.7390      2.00000
     21     -35.7362      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7279      2.00000
     26     -35.7264      2.00000
     27     -35.7257      2.00000
     28     -35.7233      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3226      2.00000
     32     -18.2989      2.00000
     33     -18.2941      2.00000
     34     -18.2881      2.00000
     35     -18.2718      2.00000
     36     -18.2575      2.00000
     37     -18.2538      2.00000
     38     -18.2496      2.00000
     39     -18.2423      2.00000
     40     -18.2242      2.00000
     41     -18.2168      2.00000
     42     -18.1704      2.00000
     43     -18.1650      2.00000
     44     -18.1596      2.00000
     45     -18.1550      2.00000
     46     -18.1444      2.00000
     47     -18.0728      2.00000
     48     -18.0620      2.00000
     49     -17.5650      2.00000
     50     -17.4486      2.00000
     51     -17.4457      2.00000
     52     -17.3114      2.00000
     53     -17.2902      2.00000
     54     -17.2725      2.00000
     55     -17.2544      2.00000
     56     -17.2508      2.00000
     57     -17.2363      2.00000
     58     -17.2321      2.00000
     59     -17.2254      2.00000
     60     -17.2240      2.00000
     61     -17.2129      2.00000
     62     -17.1866      2.00000
     63     -17.1837      2.00000
     64     -17.1813      2.00000
     65     -17.1784      2.00000
     66     -17.1736      2.00000
     67     -17.1603      2.00000
     68     -17.1433      2.00000
     69     -17.1276      2.00000
     70     -17.1136      2.00000
     71     -17.1095      2.00000
     72     -17.1029      2.00000
     73     -17.0950      2.00000
     74     -17.0857      2.00000
     75     -17.0830      2.00000
     76     -17.0797      2.00000
     77     -17.0750      2.00000
     78     -17.0730      2.00000
     79     -17.0714      2.00000
     80     -17.0576      2.00000
     81     -17.0558      2.00000
     82     -17.0468      2.00000
     83     -17.0404      2.00000
     84     -17.0370      2.00000
     85     -17.0348      2.00000
     86     -17.0291      2.00000
     87     -17.0264      2.00000
     88     -17.0036      2.00000
     89     -16.9897      2.00000
     90     -16.9652      2.00000
     91     -16.9623      2.00000
     92     -16.9546      2.00000
     93     -16.9478      2.00000
     94     -16.9411      2.00000
     95     -16.9356      2.00000
     96     -16.9124      2.00000
     97     -16.9046      2.00000
     98     -16.8993      2.00000
     99     -16.8947      2.00000
    100     -16.8932      2.00000
    101     -16.8894      2.00000
    102     -16.8846      2.00000
    103     -16.8800      2.00000
    104     -16.8754      2.00000
    105     -16.8734      2.00000
    106     -16.8720      2.00000
    107     -16.8688      2.00000
    108     -16.8603      2.00000
    109     -16.8558      2.00000
    110     -16.8541      2.00000
    111     -16.8472      2.00000
    112     -16.8423      2.00000
    113     -16.8376      2.00000
    114     -16.8360      2.00000
    115     -16.8305      2.00000
    116     -16.8095      2.00000
    117     -16.8045      2.00000
    118     -16.7935      2.00000
    119     -16.7875      2.00000
    120     -16.7805      2.00000
    121     -16.7800      2.00000
    122     -16.7383      2.00000
    123     -16.7314      2.00000
    124     -16.7055      2.00000
    125     -16.6943      2.00000
    126     -16.6919      2.00000
    127     -16.6896      2.00000
    128     -16.6884      2.00000
    129     -16.6852      2.00000
    130     -16.6814      2.00000
    131     -16.6463      2.00000
    132     -16.6415      2.00000
    133     -16.6395      2.00000
    134     -16.6317      2.00000
    135     -16.6104      2.00000
    136     -16.6099      2.00000
    137     -16.5991      2.00000
    138     -16.5963      2.00000
    139     -15.5866      2.00000
    140     -15.4467      2.00000
    141     -15.4385      2.00000
    142     -15.4355      2.00000
    143     -15.4260      2.00000
    144     -15.3873      2.00000
    145     -15.3838      2.00000
    146     -15.3781      2.00000
    147     -15.3716      2.00000
    148     -15.3634      2.00000
    149     -15.3539      2.00000
    150     -15.3445      2.00000
    151     -15.3209      2.00000
    152     -15.3175      2.00000
    153     -15.3117      2.00000
    154     -15.3087      2.00000
    155     -15.2623      2.00000
    156     -15.2412      2.00000
    157     -15.2377      2.00000
    158     -15.2352      2.00000
    159     -15.2283      2.00000
    160     -15.2264      2.00000
    161     -15.2198      2.00000
    162     -15.2054      2.00000
    163     -15.2033      2.00000
    164     -15.1918      2.00000
    165     -15.1891      2.00000
    166     -15.1851      2.00000
    167     -15.1816      2.00000
    168     -15.1775      2.00000
    169     -15.1703      2.00000
    170     -15.1677      2.00000
    171     -15.1630      2.00000
    172     -15.1548      2.00000
    173     -15.1433      2.00000
    174     -15.1399      2.00000
    175     -15.1209      2.00000
    176     -15.0944      2.00000
    177     -15.0940      2.00000
    178     -15.0902      2.00000
    179     -15.0876      2.00000
    180     -15.0836      2.00000
    181     -15.0808      2.00000
    182     -15.0560      2.00000
    183     -15.0551      2.00000
    184     -15.0455      2.00000
    185     -15.0405      2.00000
    186     -15.0357      2.00000
    187     -15.0322      2.00000
    188     -15.0161      2.00000
    189     -15.0105      2.00000
    190     -14.9590      2.00000
    191     -14.9505      2.00000
    192     -14.9484      2.00000
    193     -14.9333      2.00000
    194     -14.8047      2.00000
    195     -14.7880      2.00000
    196     -14.6690      2.00000
    197     -14.6381      2.00000
    198     -14.5927      2.00000
    199      -5.3284      2.00000
    200      -5.1807      2.00000
    201      -5.1790      2.00000
    202      -5.0020      2.00000
    203      -4.9981      2.00000
    204      -4.9323      2.00000
    205      -4.9278      2.00000
    206      -4.9116      2.00000
    207      -4.9091      2.00000
    208      -4.9032      2.00000
    209      -4.8963      2.00000
    210      -4.8526      2.00000
    211      -4.8432      2.00000
    212      -4.8287      2.00000
    213      -4.8243      2.00000
    214      -4.8234      2.00000
    215      -4.8127      2.00000
    216      -4.8105      2.00000
    217      -3.2919      2.00000
    218      -3.1304      2.00000
    219      -3.0813      2.00000
    220      -3.0738      2.00000
    221      -3.0411      2.00000
    222      -3.0243      2.00000
    223      -3.0185      2.00000
    224      -3.0149      2.00000
    225      -3.0094      2.00000
    226      -2.9928      2.00000
    227      -2.9894      2.00000
    228      -2.9838      2.00000
    229      -2.9821      2.00000
    230      -2.9790      2.00000
    231      -2.9748      2.00000
    232      -2.9357      2.00000
    233      -2.9312      2.00000
    234      -2.9247      2.00000
    235      -2.8688      2.00000
    236      -2.8599      2.00000
    237      -2.8055      2.00000
    238      -2.7818      2.00000
    239      -2.7734      2.00000
    240      -2.7465      2.00000
    241      -2.7447      2.00000
    242      -2.7263      2.00000
    243      -2.6916      2.00000
    244      -2.6517      2.00000
    245      -2.6446      2.00000
    246      -2.6430      2.00000
    247      -2.6387      2.00000
    248      -2.6291      2.00000
    249      -2.6133      2.00000
    250      -2.6012      2.00000
    251      -2.5735      2.00000
    252      -2.5590      2.00000
    253      -2.5523      2.00000
    254      -2.5478      2.00000
    255      -2.5442      2.00000
    256      -2.5416      2.00000
    257      -2.5047      2.00000
    258      -2.4808      2.00000
    259      -2.4730      2.00000
    260      -2.4676      2.00000
    261      -2.4612      2.00000
    262      -2.4580      2.00000
    263      -2.4426      2.00000
    264      -2.4259      2.00000
    265      -2.4239      2.00000
    266      -2.4195      2.00000
    267      -2.4112      2.00000
    268      -2.4103      2.00000
    269      -2.4044      2.00000
    270      -2.3575      2.00000
    271      -2.3337      2.00000
    272      -2.3301      2.00000
    273      -2.3011      2.00000
    274      -2.0423      2.00000
    275      -1.9030      2.00000
    276      -1.7428      2.00000
    277      -1.1077      2.00000
    278      -1.0915      2.00000
    279      -1.0812      2.00000
    280      -1.0573      2.00000
    281      -1.0439      2.00000
    282      -1.0101      2.00000
    283      -0.8874      2.00000
    284      -0.8734      2.00000
    285      -0.8692      2.00000
    286      -0.8586      2.00000
    287      -0.7943      2.00000
    288      -0.7849      2.00000
    289      -0.7461      2.00000
    290      -0.7360      2.00000
    291      -0.7175      2.00000
    292      -0.6925      2.00000
    293      -0.6870      2.00000
    294      -0.6851      2.00000
    295      -0.6731      2.00000
    296      -0.6657      2.00000
    297      -0.6493      2.00000
    298      -0.6137      2.00000
    299      -0.5307      2.00000
    300      -0.5190      2.00000
    301      -0.5153      2.00000
    302      -0.5053      2.00000
    303      -0.5038      2.00000
    304      -0.4983      2.00000
    305      -0.4940      2.00000
    306      -0.4718      2.00000
    307      -0.4642      2.00000
    308      -0.4616      2.00000
    309      -0.4533      2.00000
    310      -0.4451      2.00000
    311      -0.4357      2.00000
    312      -0.4025      2.00000
    313      -0.3985      2.00000
    314      -0.3901      2.00000
    315      -0.3800      2.00000
    316      -0.3611      2.00000
    317      -0.3520      2.00000
    318      -0.3471      2.00000
    319      -0.3341      2.00000
    320      -0.3244      2.00000
    321      -0.3157      2.00000
    322      -0.2984      2.00000
    323      -0.2957      2.00000
    324      -0.2790      2.00000
    325      -0.2701      2.00000
    326      -0.2620      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0618      2.00000
    330      -0.0577      2.00000
    331       0.0078      2.00000
    332       0.0179      2.00000
    333       0.0394      2.00000
    334       0.0434      2.00000
    335       0.0463      2.00000
    336       0.0494      2.00000
    337       0.0519      2.00000
    338       0.0990      2.00000
    339       0.1046      2.00000
    340       0.1169      2.00000
    341       0.1226      2.00000
    342       0.1297      2.00000
    343       0.1378      2.00000
    344       0.1740      2.00000
    345       0.1836      2.00000
    346       0.1894      2.00000
    347       0.1916      2.00000
    348       0.1962      2.00000
    349       0.2041      2.00000
    350       0.2057      2.00000
    351       0.2387      2.00000
    352       0.2455      2.00000
    353       0.2561      2.00000
    354       0.2625      2.00000
    355       0.2761      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2957      2.00000
    359       0.3757      2.00000
    360       0.3897      2.00000
    361       0.4080      2.00000
    362       0.4128      2.00000
    363       0.4215      2.00000
    364       0.4566      2.00000
    365       0.4722      2.00000
    366       0.6856      2.00000
    367       0.8721      2.00000
    368       0.8956      2.00000
    369       0.9256      2.00000
    370       0.9449      2.00000
    371       0.9502      2.00000
    372       0.9607      2.00000
    373       0.9811      2.00000
    374       0.9904      2.00000
    375       0.9923      2.00000
    376       0.9966      2.00000
    377       1.0260      2.00000
    378       1.0397      2.00000
    379       1.0643      2.00000
    380       1.1283      2.00000
    381       1.1311      2.00000
    382       1.1899      2.00000
    383       1.1972      2.00000
    384       1.2048      2.00000
    385       1.2416      2.00000
    386       1.2422      2.00000
    387       1.2499      2.00000
    388       1.2529      2.00000
    389       1.2563      2.00000
    390       1.2590      2.00000
    391       1.2669      2.00000
    392       1.2701      2.00000
    393       1.2963      2.00000
    394       1.3008      2.00000
    395       1.3075      2.00000
    396       1.3087      2.00000
    397       1.3209      2.00000
    398       1.3395      2.00000
    399       1.3619      2.00000
    400       1.3767      2.00000
    401       1.3836      2.00000
    402       1.3978      2.00000
    403       1.4084      2.00000
    404       1.4268      2.00000
    405       1.4302      2.00000
    406       1.4429      2.00000
    407       1.4578      2.00000
    408       1.4855      2.00000
    409       1.4905      2.00000
    410       1.5305      2.00000
    411       1.5386      2.00000
    412       1.5395      2.00000
    413       1.5689      2.00000
    414       1.5707      2.00000
    415       1.6324      2.00000
    416       1.6356      2.00000
    417       1.6460      2.00000
    418       1.6539      2.00000
    419       1.6586      2.00000
    420       1.6799      2.00000
    421       1.6879      2.00000
    422       1.6886      2.00000
    423       1.6987      2.00000
    424       1.7087      2.00000
    425       1.7174      2.00000
    426       1.7281      2.00000
    427       1.7367      2.00000
    428       1.7442      2.00000
    429       1.7677      2.00000
    430       1.7834      2.00000
    431       1.8017      2.00000
    432       1.8070      2.00000
    433       7.1153      0.00000
    434       7.7027      0.00000
    435       7.8084      0.00000
    436       8.1710      0.00000
    437       8.3839      0.00000
    438       8.4684      0.00000
    439       8.4941      0.00000
    440       8.5156      0.00000
    441       8.5381      0.00000
    442       8.5620      0.00000
    443       8.5660      0.00000
    444       8.5782      0.00000
    445       8.5859      0.00000
    446       8.5997      0.00000
    447       8.6351      0.00000
    448       8.6471      0.00000
    449       8.6723      0.00000
    450       8.6961      0.00000
    451       8.7211      0.00000
    452       8.7269      0.00000
    453       8.7340      0.00000
    454       8.7411      0.00000
    455       8.7823      0.00000
    456       8.8055      0.00000
    457       8.8886      0.00000
    458       8.9244      0.00000
    459       8.9338      0.00000
    460       8.9826      0.00000
    461       9.0193      0.00000
    462       9.0318      0.00000
    463       9.0353      0.00000
    464       9.0503      0.00000
    465       9.0546      0.00000
    466       9.0637      0.00000
    467       9.0752      0.00000
    468       9.0826      0.00000
    469       9.0905      0.00000
    470       9.1277      0.00000
    471       9.1391      0.00000
    472       9.1599      0.00000
    473       9.1912      0.00000
    474       9.2018      0.00000
    475       9.2188      0.00000
    476       9.2355      0.00000
    477       9.2427      0.00000
    478       9.2447      0.00000
    479       9.2587      0.00000
    480       9.2604      0.00000
    481       9.2648      0.00000
    482       9.2797      0.00000
    483       9.2859      0.00000
    484       9.2965      0.00000
    485       9.3262      0.00000
    486       9.3380      0.00000
    487       9.3574      0.00000
    488       9.3722      0.00000
    489       9.3813      0.00000
    490       9.4681      0.00000
    491       9.4932      0.00000
    492       9.5002      0.00000
    493       9.5083      0.00000
    494       9.5217      0.00000
    495       9.5251      0.00000
    496       9.5360      0.00000
    497       9.5397      0.00000
    498       9.5493      0.00000
    499       9.5554      0.00000
    500       9.5666      0.00000
    501       9.5716      0.00000
    502       9.5786      0.00000
    503       9.5891      0.00000
    504       9.5953      0.00000
    505       9.6097      0.00000
    506       9.6153      0.00000
    507       9.6331      0.00000
    508       9.6469      0.00000
    509       9.6628      0.00000
    510       9.6672      0.00000
    511       9.6749      0.00000
    512       9.6777      0.00000
    513       9.6970      0.00000
    514       9.6982      0.00000
    515       9.7064      0.00000
    516       9.7254      0.00000
    517       9.7373      0.00000
    518       9.7459      0.00000
    519       9.7856      0.00000
    520       9.8002      0.00000
    521       9.8017      0.00000
    522       9.8226      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0861      2.00000
      2     -36.0649      2.00000
      3     -36.0292      2.00000
      4     -35.9924      2.00000
      5     -35.9875      2.00000
      6     -35.9785      2.00000
      7     -35.9720      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9551      2.00000
     11     -35.9428      2.00000
     12     -35.8993      2.00000
     13     -35.8645      2.00000
     14     -35.8243      2.00000
     15     -35.7972      2.00000
     16     -35.7701      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7394      2.00000
     20     -35.7390      2.00000
     21     -35.7362      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7279      2.00000
     26     -35.7263      2.00000
     27     -35.7257      2.00000
     28     -35.7233      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3191      2.00000
     32     -18.3035      2.00000
     33     -18.2921      2.00000
     34     -18.2893      2.00000
     35     -18.2814      2.00000
     36     -18.2779      2.00000
     37     -18.2582      2.00000
     38     -18.2483      2.00000
     39     -18.2339      2.00000
     40     -18.2266      2.00000
     41     -18.2177      2.00000
     42     -18.2061      2.00000
     43     -18.1642      2.00000
     44     -18.1620      2.00000
     45     -18.1274      2.00000
     46     -18.1225      2.00000
     47     -18.1160      2.00000
     48     -18.0243      2.00000
     49     -17.4192      2.00000
     50     -17.3957      2.00000
     51     -17.3689      2.00000
     52     -17.3657      2.00000
     53     -17.3489      2.00000
     54     -17.3430      2.00000
     55     -17.2811      2.00000
     56     -17.2528      2.00000
     57     -17.2428      2.00000
     58     -17.2270      2.00000
     59     -17.2241      2.00000
     60     -17.2223      2.00000
     61     -17.2101      2.00000
     62     -17.2026      2.00000
     63     -17.1939      2.00000
     64     -17.1807      2.00000
     65     -17.1723      2.00000
     66     -17.1620      2.00000
     67     -17.1556      2.00000
     68     -17.1490      2.00000
     69     -17.1405      2.00000
     70     -17.1311      2.00000
     71     -17.1232      2.00000
     72     -17.1204      2.00000
     73     -17.1112      2.00000
     74     -17.1079      2.00000
     75     -17.1013      2.00000
     76     -17.0897      2.00000
     77     -17.0774      2.00000
     78     -17.0581      2.00000
     79     -17.0561      2.00000
     80     -17.0527      2.00000
     81     -17.0455      2.00000
     82     -17.0427      2.00000
     83     -17.0377      2.00000
     84     -17.0349      2.00000
     85     -17.0182      2.00000
     86     -17.0161      2.00000
     87     -17.0030      2.00000
     88     -16.9944      2.00000
     89     -16.9891      2.00000
     90     -16.9751      2.00000
     91     -16.9637      2.00000
     92     -16.9510      2.00000
     93     -16.9392      2.00000
     94     -16.9362      2.00000
     95     -16.9228      2.00000
     96     -16.9207      2.00000
     97     -16.9145      2.00000
     98     -16.9094      2.00000
     99     -16.9012      2.00000
    100     -16.8967      2.00000
    101     -16.8893      2.00000
    102     -16.8862      2.00000
    103     -16.8856      2.00000
    104     -16.8853      2.00000
    105     -16.8696      2.00000
    106     -16.8669      2.00000
    107     -16.8623      2.00000
    108     -16.8601      2.00000
    109     -16.8583      2.00000
    110     -16.8508      2.00000
    111     -16.8449      2.00000
    112     -16.8416      2.00000
    113     -16.8346      2.00000
    114     -16.8274      2.00000
    115     -16.8244      2.00000
    116     -16.8051      2.00000
    117     -16.7968      2.00000
    118     -16.7942      2.00000
    119     -16.7886      2.00000
    120     -16.7837      2.00000
    121     -16.7819      2.00000
    122     -16.7633      2.00000
    123     -16.7392      2.00000
    124     -16.7306      2.00000
    125     -16.7160      2.00000
    126     -16.7103      2.00000
    127     -16.6883      2.00000
    128     -16.6777      2.00000
    129     -16.6609      2.00000
    130     -16.6582      2.00000
    131     -16.6441      2.00000
    132     -16.6360      2.00000
    133     -16.6262      2.00000
    134     -16.6241      2.00000
    135     -16.6204      2.00000
    136     -16.6185      2.00000
    137     -16.6020      2.00000
    138     -16.6000      2.00000
    139     -15.5171      2.00000
    140     -15.4816      2.00000
    141     -15.4311      2.00000
    142     -15.4254      2.00000
    143     -15.4204      2.00000
    144     -15.4171      2.00000
    145     -15.3853      2.00000
    146     -15.3828      2.00000
    147     -15.3721      2.00000
    148     -15.3535      2.00000
    149     -15.3501      2.00000
    150     -15.3446      2.00000
    151     -15.3419      2.00000
    152     -15.3254      2.00000
    153     -15.3158      2.00000
    154     -15.3106      2.00000
    155     -15.3058      2.00000
    156     -15.3022      2.00000
    157     -15.2614      2.00000
    158     -15.2576      2.00000
    159     -15.2527      2.00000
    160     -15.2510      2.00000
    161     -15.2184      2.00000
    162     -15.2165      2.00000
    163     -15.2091      2.00000
    164     -15.2062      2.00000
    165     -15.2004      2.00000
    166     -15.1945      2.00000
    167     -15.1800      2.00000
    168     -15.1761      2.00000
    169     -15.1665      2.00000
    170     -15.1621      2.00000
    171     -15.1335      2.00000
    172     -15.1243      2.00000
    173     -15.1155      2.00000
    174     -15.1106      2.00000
    175     -15.1049      2.00000
    176     -15.0903      2.00000
    177     -15.0834      2.00000
    178     -15.0786      2.00000
    179     -15.0738      2.00000
    180     -15.0675      2.00000
    181     -15.0654      2.00000
    182     -15.0627      2.00000
    183     -15.0581      2.00000
    184     -15.0491      2.00000
    185     -15.0457      2.00000
    186     -15.0400      2.00000
    187     -15.0367      2.00000
    188     -15.0021      2.00000
    189     -14.9969      2.00000
    190     -14.9727      2.00000
    191     -14.9532      2.00000
    192     -14.9488      2.00000
    193     -14.9041      2.00000
    194     -14.7873      2.00000
    195     -14.7764      2.00000
    196     -14.6684      2.00000
    197     -14.6365      2.00000
    198     -14.5899      2.00000
    199      -5.1921      2.00000
    200      -5.1260      2.00000
    201      -5.0832      2.00000
    202      -5.0759      2.00000
    203      -5.0088      2.00000
    204      -5.0046      2.00000
    205      -4.9963      2.00000
    206      -4.9340      2.00000
    207      -4.9276      2.00000
    208      -4.9227      2.00000
    209      -4.9188      2.00000
    210      -4.9028      2.00000
    211      -4.8451      2.00000
    212      -4.8444      2.00000
    213      -4.8229      2.00000
    214      -4.7905      2.00000
    215      -4.7872      2.00000
    216      -4.7383      2.00000
    217      -3.3130      2.00000
    218      -3.2690      2.00000
    219      -3.2516      2.00000
    220      -3.2213      2.00000
    221      -3.2102      2.00000
    222      -3.1926      2.00000
    223      -3.1894      2.00000
    224      -3.0133      2.00000
    225      -2.9974      2.00000
    226      -2.9817      2.00000
    227      -2.9698      2.00000
    228      -2.9616      2.00000
    229      -2.9520      2.00000
    230      -2.9352      2.00000
    231      -2.8929      2.00000
    232      -2.8852      2.00000
    233      -2.8750      2.00000
    234      -2.8651      2.00000
    235      -2.8624      2.00000
    236      -2.8503      2.00000
    237      -2.8438      2.00000
    238      -2.8214      2.00000
    239      -2.8111      2.00000
    240      -2.8003      2.00000
    241      -2.7910      2.00000
    242      -2.7878      2.00000
    243      -2.7376      2.00000
    244      -2.7197      2.00000
    245      -2.6668      2.00000
    246      -2.6480      2.00000
    247      -2.6409      2.00000
    248      -2.6184      2.00000
    249      -2.6144      2.00000
    250      -2.6127      2.00000
    251      -2.5887      2.00000
    252      -2.5775      2.00000
    253      -2.5597      2.00000
    254      -2.5364      2.00000
    255      -2.4877      2.00000
    256      -2.4706      2.00000
    257      -2.4556      2.00000
    258      -2.4496      2.00000
    259      -2.4441      2.00000
    260      -2.4336      2.00000
    261      -2.4282      2.00000
    262      -2.4174      2.00000
    263      -2.4154      2.00000
    264      -2.3794      2.00000
    265      -2.3707      2.00000
    266      -2.3533      2.00000
    267      -2.3393      2.00000
    268      -2.3350      2.00000
    269      -2.3285      2.00000
    270      -2.3203      2.00000
    271      -2.2824      2.00000
    272      -2.2582      2.00000
    273      -2.2179      2.00000
    274      -2.0424      2.00000
    275      -1.8983      2.00000
    276      -1.7202      2.00000
    277      -1.0569      2.00000
    278      -0.9891      2.00000
    279      -0.9832      2.00000
    280      -0.9823      2.00000
    281      -0.9771      2.00000
    282      -0.9674      2.00000
    283      -0.9484      2.00000
    284      -0.8414      2.00000
    285      -0.8399      2.00000
    286      -0.8248      2.00000
    287      -0.8001      2.00000
    288      -0.7954      2.00000
    289      -0.7889      2.00000
    290      -0.7761      2.00000
    291      -0.7546      2.00000
    292      -0.6706      2.00000
    293      -0.6675      2.00000
    294      -0.6179      2.00000
    295      -0.6134      2.00000
    296      -0.5864      2.00000
    297      -0.5743      2.00000
    298      -0.5716      2.00000
    299      -0.5555      2.00000
    300      -0.5527      2.00000
    301      -0.5524      2.00000
    302      -0.5495      2.00000
    303      -0.5332      2.00000
    304      -0.4940      2.00000
    305      -0.4902      2.00000
    306      -0.4815      2.00000
    307      -0.4741      2.00000
    308      -0.4701      2.00000
    309      -0.4575      2.00000
    310      -0.4504      2.00000
    311      -0.4449      2.00000
    312      -0.4387      2.00000
    313      -0.4058      2.00000
    314      -0.3942      2.00000
    315      -0.3912      2.00000
    316      -0.3543      2.00000
    317      -0.3475      2.00000
    318      -0.3275      2.00000
    319      -0.3236      2.00000
    320      -0.3147      2.00000
    321      -0.3079      2.00000
    322      -0.2967      2.00000
    323      -0.2757      2.00000
    324      -0.2538      2.00000
    325      -0.2484      2.00000
    326      -0.2460      2.00000
    327      -0.2156      2.00000
    328      -0.1950      2.00000
    329      -0.1908      2.00000
    330      -0.1483      2.00000
    331      -0.1062      2.00000
    332      -0.0896      2.00000
    333      -0.0535      2.00000
    334      -0.0514      2.00000
    335      -0.0395      2.00000
    336      -0.0343      2.00000
    337       0.0329      2.00000
    338       0.0486      2.00000
    339       0.0683      2.00000
    340       0.0936      2.00000
    341       0.1042      2.00000
    342       0.1072      2.00000
    343       0.1415      2.00000
    344       0.1452      2.00000
    345       0.1595      2.00000
    346       0.1721      2.00000
    347       0.1744      2.00000
    348       0.1871      2.00000
    349       0.2127      2.00000
    350       0.2173      2.00000
    351       0.2295      2.00000
    352       0.2342      2.00000
    353       0.2789      2.00000
    354       0.3065      2.00000
    355       0.3218      2.00000
    356       0.3302      2.00000
    357       0.3343      2.00000
    358       0.4246      2.00000
    359       0.4322      2.00000
    360       0.4467      2.00000
    361       0.4812      2.00000
    362       0.4872      2.00000
    363       0.5006      2.00000
    364       0.5087      2.00000
    365       0.5193      2.00000
    366       0.5703      2.00000
    367       0.8389      2.00000
    368       0.8858      2.00000
    369       0.9097      2.00000
    370       0.9292      2.00000
    371       0.9448      2.00000
    372       0.9688      2.00000
    373       1.0050      2.00000
    374       1.0339      2.00000
    375       1.0515      2.00000
    376       1.0866      2.00000
    377       1.0961      2.00000
    378       1.0965      2.00000
    379       1.1228      2.00000
    380       1.1404      2.00000
    381       1.1595      2.00000
    382       1.1704      2.00000
    383       1.1832      2.00000
    384       1.1996      2.00000
    385       1.2075      2.00000
    386       1.2112      2.00000
    387       1.2252      2.00000
    388       1.2326      2.00000
    389       1.2458      2.00000
    390       1.2614      2.00000
    391       1.2659      2.00000
    392       1.2768      2.00000
    393       1.2917      2.00000
    394       1.3067      2.00000
    395       1.3141      2.00000
    396       1.3204      2.00000
    397       1.3436      2.00000
    398       1.3470      2.00000
    399       1.3547      2.00000
    400       1.3693      2.00000
    401       1.3778      2.00000
    402       1.3840      2.00000
    403       1.4074      2.00000
    404       1.4162      2.00000
    405       1.4354      2.00000
    406       1.4425      2.00000
    407       1.4682      2.00000
    408       1.4746      2.00000
    409       1.4832      2.00000
    410       1.4920      2.00000
    411       1.5039      2.00000
    412       1.5193      2.00000
    413       1.5396      2.00000
    414       1.5456      2.00000
    415       1.5552      2.00000
    416       1.5636      2.00000
    417       1.5772      2.00000
    418       1.5810      2.00000
    419       1.5871      2.00000
    420       1.6003      2.00000
    421       1.6140      2.00000
    422       1.6334      2.00000
    423       1.6356      2.00000
    424       1.6719      2.00000
    425       1.6739      2.00000
    426       1.7348      2.00000
    427       1.7660      2.00000
    428       1.7756      2.00000
    429       1.7914      2.00000
    430       1.7965      2.00000
    431       1.8056      2.00000
    432       1.8214      2.00000
    433       7.6679      0.00000
    434       8.0944      0.00000
    435       8.1079      0.00000
    436       8.1517      0.00000
    437       8.2611      0.00000
    438       8.4187      0.00000
    439       8.4350      0.00000
    440       8.4512      0.00000
    441       8.4662      0.00000
    442       8.4899      0.00000
    443       8.5138      0.00000
    444       8.5602      0.00000
    445       8.5678      0.00000
    446       8.6117      0.00000
    447       8.6300      0.00000
    448       8.6550      0.00000
    449       8.6997      0.00000
    450       8.7495      0.00000
    451       8.7742      0.00000
    452       8.7853      0.00000
    453       8.8136      0.00000
    454       8.8461      0.00000
    455       8.8688      0.00000
    456       8.8721      0.00000
    457       8.8802      0.00000
    458       8.9008      0.00000
    459       8.9146      0.00000
    460       8.9431      0.00000
    461       8.9492      0.00000
    462       8.9811      0.00000
    463       8.9892      0.00000
    464       8.9933      0.00000
    465       9.0086      0.00000
    466       9.0543      0.00000
    467       9.0753      0.00000
    468       9.0919      0.00000
    469       9.1270      0.00000
    470       9.1364      0.00000
    471       9.1414      0.00000
    472       9.1555      0.00000
    473       9.1679      0.00000
    474       9.1973      0.00000
    475       9.2189      0.00000
    476       9.2266      0.00000
    477       9.2420      0.00000
    478       9.2543      0.00000
    479       9.2677      0.00000
    480       9.2764      0.00000
    481       9.3109      0.00000
    482       9.3185      0.00000
    483       9.3306      0.00000
    484       9.3455      0.00000
    485       9.3481      0.00000
    486       9.3574      0.00000
    487       9.3689      0.00000
    488       9.3770      0.00000
    489       9.3838      0.00000
    490       9.3946      0.00000
    491       9.4077      0.00000
    492       9.4153      0.00000
    493       9.4156      0.00000
    494       9.4317      0.00000
    495       9.4420      0.00000
    496       9.4466      0.00000
    497       9.4606      0.00000
    498       9.4668      0.00000
    499       9.4748      0.00000
    500       9.4830      0.00000
    501       9.4947      0.00000
    502       9.5142      0.00000
    503       9.5214      0.00000
    504       9.5349      0.00000
    505       9.5598      0.00000
    506       9.5895      0.00000
    507       9.5939      0.00000
    508       9.5986      0.00000
    509       9.6444      0.00000
    510       9.6465      0.00000
    511       9.6690      0.00000
    512       9.6800      0.00000
    513       9.7039      0.00000
    514       9.7221      0.00000
    515       9.7358      0.00000
    516       9.7493      0.00000
    517       9.7559      0.00000
    518       9.7989      0.00000
    519       9.8078      0.00000
    520       9.8309      0.00000
    521       9.8359      0.00000
    522       9.8671      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0861      2.00000
      2     -36.0649      2.00000
      3     -36.0292      2.00000
      4     -35.9924      2.00000
      5     -35.9875      2.00000
      6     -35.9785      2.00000
      7     -35.9720      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9551      2.00000
     11     -35.9428      2.00000
     12     -35.8993      2.00000
     13     -35.8645      2.00000
     14     -35.8243      2.00000
     15     -35.7972      2.00000
     16     -35.7701      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7394      2.00000
     20     -35.7390      2.00000
     21     -35.7362      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7279      2.00000
     26     -35.7263      2.00000
     27     -35.7257      2.00000
     28     -35.7233      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3227      2.00000
     32     -18.3079      2.00000
     33     -18.2985      2.00000
     34     -18.2919      2.00000
     35     -18.2830      2.00000
     36     -18.2765      2.00000
     37     -18.2602      2.00000
     38     -18.2456      2.00000
     39     -18.2273      2.00000
     40     -18.2163      2.00000
     41     -18.2049      2.00000
     42     -18.2038      2.00000
     43     -18.1639      2.00000
     44     -18.1543      2.00000
     45     -18.1343      2.00000
     46     -18.1311      2.00000
     47     -18.1152      2.00000
     48     -18.0334      2.00000
     49     -17.4148      2.00000
     50     -17.4009      2.00000
     51     -17.3703      2.00000
     52     -17.3652      2.00000
     53     -17.3500      2.00000
     54     -17.3468      2.00000
     55     -17.2768      2.00000
     56     -17.2520      2.00000
     57     -17.2447      2.00000
     58     -17.2285      2.00000
     59     -17.2246      2.00000
     60     -17.2176      2.00000
     61     -17.2116      2.00000
     62     -17.2004      2.00000
     63     -17.1946      2.00000
     64     -17.1801      2.00000
     65     -17.1747      2.00000
     66     -17.1633      2.00000
     67     -17.1535      2.00000
     68     -17.1469      2.00000
     69     -17.1391      2.00000
     70     -17.1311      2.00000
     71     -17.1249      2.00000
     72     -17.1193      2.00000
     73     -17.1140      2.00000
     74     -17.1122      2.00000
     75     -17.1045      2.00000
     76     -17.0817      2.00000
     77     -17.0767      2.00000
     78     -17.0608      2.00000
     79     -17.0572      2.00000
     80     -17.0503      2.00000
     81     -17.0451      2.00000
     82     -17.0418      2.00000
     83     -17.0407      2.00000
     84     -17.0362      2.00000
     85     -17.0156      2.00000
     86     -17.0098      2.00000
     87     -17.0040      2.00000
     88     -16.9948      2.00000
     89     -16.9877      2.00000
     90     -16.9760      2.00000
     91     -16.9623      2.00000
     92     -16.9557      2.00000
     93     -16.9475      2.00000
     94     -16.9354      2.00000
     95     -16.9237      2.00000
     96     -16.9192      2.00000
     97     -16.9183      2.00000
     98     -16.9040      2.00000
     99     -16.8994      2.00000
    100     -16.8967      2.00000
    101     -16.8916      2.00000
    102     -16.8874      2.00000
    103     -16.8861      2.00000
    104     -16.8770      2.00000
    105     -16.8700      2.00000
    106     -16.8675      2.00000
    107     -16.8616      2.00000
    108     -16.8584      2.00000
    109     -16.8550      2.00000
    110     -16.8526      2.00000
    111     -16.8481      2.00000
    112     -16.8402      2.00000
    113     -16.8369      2.00000
    114     -16.8307      2.00000
    115     -16.8177      2.00000
    116     -16.8050      2.00000
    117     -16.8011      2.00000
    118     -16.7983      2.00000
    119     -16.7928      2.00000
    120     -16.7864      2.00000
    121     -16.7804      2.00000
    122     -16.7638      2.00000
    123     -16.7308      2.00000
    124     -16.7242      2.00000
    125     -16.7178      2.00000
    126     -16.7115      2.00000
    127     -16.6881      2.00000
    128     -16.6780      2.00000
    129     -16.6630      2.00000
    130     -16.6566      2.00000
    131     -16.6434      2.00000
    132     -16.6368      2.00000
    133     -16.6253      2.00000
    134     -16.6251      2.00000
    135     -16.6216      2.00000
    136     -16.6176      2.00000
    137     -16.6031      2.00000
    138     -16.5989      2.00000
    139     -15.5219      2.00000
    140     -15.4877      2.00000
    141     -15.4304      2.00000
    142     -15.4266      2.00000
    143     -15.4224      2.00000
    144     -15.4191      2.00000
    145     -15.3908      2.00000
    146     -15.3817      2.00000
    147     -15.3648      2.00000
    148     -15.3493      2.00000
    149     -15.3460      2.00000
    150     -15.3364      2.00000
    151     -15.3342      2.00000
    152     -15.3288      2.00000
    153     -15.3178      2.00000
    154     -15.3105      2.00000
    155     -15.3066      2.00000
    156     -15.2979      2.00000
    157     -15.2700      2.00000
    158     -15.2609      2.00000
    159     -15.2506      2.00000
    160     -15.2424      2.00000
    161     -15.2214      2.00000
    162     -15.2144      2.00000
    163     -15.2097      2.00000
    164     -15.2072      2.00000
    165     -15.2014      2.00000
    166     -15.1951      2.00000
    167     -15.1708      2.00000
    168     -15.1673      2.00000
    169     -15.1648      2.00000
    170     -15.1561      2.00000
    171     -15.1386      2.00000
    172     -15.1319      2.00000
    173     -15.1181      2.00000
    174     -15.1113      2.00000
    175     -15.1044      2.00000
    176     -15.0918      2.00000
    177     -15.0819      2.00000
    178     -15.0796      2.00000
    179     -15.0768      2.00000
    180     -15.0674      2.00000
    181     -15.0667      2.00000
    182     -15.0599      2.00000
    183     -15.0534      2.00000
    184     -15.0507      2.00000
    185     -15.0484      2.00000
    186     -15.0420      2.00000
    187     -15.0322      2.00000
    188     -15.0015      2.00000
    189     -14.9970      2.00000
    190     -14.9733      2.00000
    191     -14.9615      2.00000
    192     -14.9511      2.00000
    193     -14.9050      2.00000
    194     -14.7880      2.00000
    195     -14.7793      2.00000
    196     -14.6686      2.00000
    197     -14.6363      2.00000
    198     -14.5901      2.00000
    199      -5.1991      2.00000
    200      -5.1218      2.00000
    201      -5.0860      2.00000
    202      -5.0814      2.00000
    203      -5.0029      2.00000
    204      -4.9976      2.00000
    205      -4.9939      2.00000
    206      -4.9373      2.00000
    207      -4.9243      2.00000
    208      -4.9225      2.00000
    209      -4.9156      2.00000
    210      -4.9042      2.00000
    211      -4.8509      2.00000
    212      -4.8446      2.00000
    213      -4.8234      2.00000
    214      -4.7886      2.00000
    215      -4.7873      2.00000
    216      -4.7377      2.00000
    217      -3.3015      2.00000
    218      -3.2753      2.00000
    219      -3.2438      2.00000
    220      -3.2114      2.00000
    221      -3.2096      2.00000
    222      -3.1929      2.00000
    223      -3.1871      2.00000
    224      -3.0224      2.00000
    225      -3.0042      2.00000
    226      -2.9867      2.00000
    227      -2.9703      2.00000
    228      -2.9656      2.00000
    229      -2.9518      2.00000
    230      -2.9388      2.00000
    231      -2.8882      2.00000
    232      -2.8798      2.00000
    233      -2.8750      2.00000
    234      -2.8659      2.00000
    235      -2.8617      2.00000
    236      -2.8547      2.00000
    237      -2.8404      2.00000
    238      -2.8260      2.00000
    239      -2.8068      2.00000
    240      -2.8040      2.00000
    241      -2.7971      2.00000
    242      -2.7879      2.00000
    243      -2.7255      2.00000
    244      -2.6894      2.00000
    245      -2.6620      2.00000
    246      -2.6414      2.00000
    247      -2.6342      2.00000
    248      -2.6233      2.00000
    249      -2.6147      2.00000
    250      -2.6101      2.00000
    251      -2.5913      2.00000
    252      -2.5856      2.00000
    253      -2.5471      2.00000
    254      -2.5333      2.00000
    255      -2.4940      2.00000
    256      -2.4823      2.00000
    257      -2.4610      2.00000
    258      -2.4543      2.00000
    259      -2.4440      2.00000
    260      -2.4350      2.00000
    261      -2.4299      2.00000
    262      -2.4237      2.00000
    263      -2.4058      2.00000
    264      -2.3791      2.00000
    265      -2.3694      2.00000
    266      -2.3499      2.00000
    267      -2.3444      2.00000
    268      -2.3433      2.00000
    269      -2.3251      2.00000
    270      -2.3231      2.00000
    271      -2.2897      2.00000
    272      -2.2813      2.00000
    273      -2.2199      2.00000
    274      -2.0370      2.00000
    275      -1.8968      2.00000
    276      -1.7292      2.00000
    277      -1.0628      2.00000
    278      -1.0038      2.00000
    279      -0.9950      2.00000
    280      -0.9883      2.00000
    281      -0.9733      2.00000
    282      -0.9726      2.00000
    283      -0.9524      2.00000
    284      -0.8487      2.00000
    285      -0.8354      2.00000
    286      -0.8133      2.00000
    287      -0.7990      2.00000
    288      -0.7917      2.00000
    289      -0.7827      2.00000
    290      -0.7778      2.00000
    291      -0.7593      2.00000
    292      -0.6786      2.00000
    293      -0.6714      2.00000
    294      -0.6180      2.00000
    295      -0.6122      2.00000
    296      -0.5977      2.00000
    297      -0.5803      2.00000
    298      -0.5673      2.00000
    299      -0.5633      2.00000
    300      -0.5566      2.00000
    301      -0.5479      2.00000
    302      -0.5404      2.00000
    303      -0.5307      2.00000
    304      -0.4937      2.00000
    305      -0.4920      2.00000
    306      -0.4786      2.00000
    307      -0.4715      2.00000
    308      -0.4653      2.00000
    309      -0.4561      2.00000
    310      -0.4509      2.00000
    311      -0.4357      2.00000
    312      -0.4231      2.00000
    313      -0.4094      2.00000
    314      -0.3982      2.00000
    315      -0.3925      2.00000
    316      -0.3517      2.00000
    317      -0.3463      2.00000
    318      -0.3314      2.00000
    319      -0.3214      2.00000
    320      -0.3130      2.00000
    321      -0.3094      2.00000
    322      -0.2936      2.00000
    323      -0.2726      2.00000
    324      -0.2518      2.00000
    325      -0.2503      2.00000
    326      -0.2449      2.00000
    327      -0.2165      2.00000
    328      -0.1916      2.00000
    329      -0.1897      2.00000
    330      -0.1513      2.00000
    331      -0.1037      2.00000
    332      -0.0888      2.00000
    333      -0.0499      2.00000
    334      -0.0481      2.00000
    335      -0.0422      2.00000
    336      -0.0302      2.00000
    337       0.0367      2.00000
    338       0.0413      2.00000
    339       0.0749      2.00000
    340       0.0908      2.00000
    341       0.1016      2.00000
    342       0.1123      2.00000
    343       0.1474      2.00000
    344       0.1545      2.00000
    345       0.1651      2.00000
    346       0.1727      2.00000
    347       0.1777      2.00000
    348       0.1837      2.00000
    349       0.2126      2.00000
    350       0.2167      2.00000
    351       0.2263      2.00000
    352       0.2350      2.00000
    353       0.2737      2.00000
    354       0.3116      2.00000
    355       0.3155      2.00000
    356       0.3354      2.00000
    357       0.3401      2.00000
    358       0.4192      2.00000
    359       0.4304      2.00000
    360       0.4636      2.00000
    361       0.4835      2.00000
    362       0.4949      2.00000
    363       0.5007      2.00000
    364       0.5096      2.00000
    365       0.5179      2.00000
    366       0.5636      2.00000
    367       0.8733      2.00000
    368       0.9037      2.00000
    369       0.9113      2.00000
    370       0.9205      2.00000
    371       0.9254      2.00000
    372       0.9577      2.00000
    373       0.9972      2.00000
    374       1.0356      2.00000
    375       1.0522      2.00000
    376       1.0880      2.00000
    377       1.1002      2.00000
    378       1.1088      2.00000
    379       1.1242      2.00000
    380       1.1413      2.00000
    381       1.1460      2.00000
    382       1.1637      2.00000
    383       1.1820      2.00000
    384       1.1954      2.00000
    385       1.2007      2.00000
    386       1.2127      2.00000
    387       1.2227      2.00000
    388       1.2321      2.00000
    389       1.2511      2.00000
    390       1.2555      2.00000
    391       1.2630      2.00000
    392       1.2734      2.00000
    393       1.2896      2.00000
    394       1.2922      2.00000
    395       1.3056      2.00000
    396       1.3193      2.00000
    397       1.3357      2.00000
    398       1.3412      2.00000
    399       1.3559      2.00000
    400       1.3617      2.00000
    401       1.3727      2.00000
    402       1.3876      2.00000
    403       1.4061      2.00000
    404       1.4097      2.00000
    405       1.4392      2.00000
    406       1.4457      2.00000
    407       1.4613      2.00000
    408       1.4688      2.00000
    409       1.4822      2.00000
    410       1.4986      2.00000
    411       1.5062      2.00000
    412       1.5173      2.00000
    413       1.5449      2.00000
    414       1.5489      2.00000
    415       1.5621      2.00000
    416       1.5767      2.00000
    417       1.5803      2.00000
    418       1.5848      2.00000
    419       1.5925      2.00000
    420       1.6042      2.00000
    421       1.6109      2.00000
    422       1.6284      2.00000
    423       1.6381      2.00000
    424       1.6679      2.00000
    425       1.6735      2.00000
    426       1.7402      2.00000
    427       1.7689      2.00000
    428       1.7756      2.00000
    429       1.7888      2.00000
    430       1.7990      2.00000
    431       1.8068      2.00000
    432       1.8196      2.00000
    433       7.6578      0.00000
    434       8.0761      0.00000
    435       8.1049      0.00000
    436       8.1602      0.00000
    437       8.2650      0.00000
    438       8.4064      0.00000
    439       8.4349      0.00000
    440       8.4529      0.00000
    441       8.4655      0.00000
    442       8.4834      0.00000
    443       8.5149      0.00000
    444       8.5622      0.00000
    445       8.5677      0.00000
    446       8.6158      0.00000
    447       8.6373      0.00000
    448       8.6526      0.00000
    449       8.6998      0.00000
    450       8.7443      0.00000
    451       8.7774      0.00000
    452       8.7834      0.00000
    453       8.8127      0.00000
    454       8.8331      0.00000
    455       8.8599      0.00000
    456       8.8658      0.00000
    457       8.8830      0.00000
    458       8.9127      0.00000
    459       8.9299      0.00000
    460       8.9381      0.00000
    461       8.9722      0.00000
    462       8.9832      0.00000
    463       8.9877      0.00000
    464       9.0119      0.00000
    465       9.0232      0.00000
    466       9.0558      0.00000
    467       9.0818      0.00000
    468       9.0940      0.00000
    469       9.1242      0.00000
    470       9.1326      0.00000
    471       9.1427      0.00000
    472       9.1626      0.00000
    473       9.1718      0.00000
    474       9.1790      0.00000
    475       9.2073      0.00000
    476       9.2348      0.00000
    477       9.2391      0.00000
    478       9.2519      0.00000
    479       9.2620      0.00000
    480       9.2743      0.00000
    481       9.3010      0.00000
    482       9.3069      0.00000
    483       9.3187      0.00000
    484       9.3348      0.00000
    485       9.3419      0.00000
    486       9.3586      0.00000
    487       9.3593      0.00000
    488       9.3824      0.00000
    489       9.3882      0.00000
    490       9.3972      0.00000
    491       9.4040      0.00000
    492       9.4109      0.00000
    493       9.4276      0.00000
    494       9.4290      0.00000
    495       9.4415      0.00000
    496       9.4509      0.00000
    497       9.4565      0.00000
    498       9.4664      0.00000
    499       9.4826      0.00000
    500       9.4863      0.00000
    501       9.5009      0.00000
    502       9.5162      0.00000
    503       9.5304      0.00000
    504       9.5396      0.00000
    505       9.5567      0.00000
    506       9.5695      0.00000
    507       9.5972      0.00000
    508       9.6168      0.00000
    509       9.6397      0.00000
    510       9.6607      0.00000
    511       9.6756      0.00000
    512       9.6774      0.00000
    513       9.7088      0.00000
    514       9.7240      0.00000
    515       9.7444      0.00000
    516       9.7525      0.00000
    517       9.7664      0.00000
    518       9.7983      0.00000
    519       9.8068      0.00000
    520       9.8259      0.00000
    521       9.8310      0.00000
    522       9.8629      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0861      2.00000
      2     -36.0649      2.00000
      3     -36.0292      2.00000
      4     -35.9924      2.00000
      5     -35.9875      2.00000
      6     -35.9785      2.00000
      7     -35.9720      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9551      2.00000
     11     -35.9428      2.00000
     12     -35.8993      2.00000
     13     -35.8645      2.00000
     14     -35.8243      2.00000
     15     -35.7972      2.00000
     16     -35.7701      2.00000
     17     -35.7633      2.00000
     18     -35.7496      2.00000
     19     -35.7394      2.00000
     20     -35.7390      2.00000
     21     -35.7362      2.00000
     22     -35.7350      2.00000
     23     -35.7343      2.00000
     24     -35.7310      2.00000
     25     -35.7279      2.00000
     26     -35.7263      2.00000
     27     -35.7257      2.00000
     28     -35.7233      2.00000
     29     -35.7181      2.00000
     30     -35.7161      2.00000
     31     -18.3296      2.00000
     32     -18.3058      2.00000
     33     -18.3004      2.00000
     34     -18.2904      2.00000
     35     -18.2837      2.00000
     36     -18.2764      2.00000
     37     -18.2393      2.00000
     38     -18.2349      2.00000
     39     -18.2266      2.00000
     40     -18.2230      2.00000
     41     -18.2192      2.00000
     42     -18.2065      2.00000
     43     -18.1701      2.00000
     44     -18.1650      2.00000
     45     -18.1260      2.00000
     46     -18.1246      2.00000
     47     -18.1218      2.00000
     48     -18.0292      2.00000
     49     -17.4182      2.00000
     50     -17.4007      2.00000
     51     -17.3685      2.00000
     52     -17.3663      2.00000
     53     -17.3508      2.00000
     54     -17.3466      2.00000
     55     -17.2570      2.00000
     56     -17.2497      2.00000
     57     -17.2438      2.00000
     58     -17.2252      2.00000
     59     -17.2236      2.00000
     60     -17.2186      2.00000
     61     -17.2107      2.00000
     62     -17.1998      2.00000
     63     -17.1953      2.00000
     64     -17.1790      2.00000
     65     -17.1753      2.00000
     66     -17.1612      2.00000
     67     -17.1544      2.00000
     68     -17.1482      2.00000
     69     -17.1431      2.00000
     70     -17.1377      2.00000
     71     -17.1282      2.00000
     72     -17.1162      2.00000
     73     -17.1155      2.00000
     74     -17.1104      2.00000
     75     -17.1059      2.00000
     76     -17.0863      2.00000
     77     -17.0768      2.00000
     78     -17.0667      2.00000
     79     -17.0572      2.00000
     80     -17.0524      2.00000
     81     -17.0510      2.00000
     82     -17.0476      2.00000
     83     -17.0354      2.00000
     84     -17.0310      2.00000
     85     -17.0189      2.00000
     86     -17.0094      2.00000
     87     -17.0073      2.00000
     88     -16.9932      2.00000
     89     -16.9882      2.00000
     90     -16.9731      2.00000
     91     -16.9577      2.00000
     92     -16.9522      2.00000
     93     -16.9393      2.00000
     94     -16.9388      2.00000
     95     -16.9308      2.00000
     96     -16.9180      2.00000
     97     -16.9110      2.00000
     98     -16.9067      2.00000
     99     -16.9019      2.00000
    100     -16.8962      2.00000
    101     -16.8910      2.00000
    102     -16.8885      2.00000
    103     -16.8853      2.00000
    104     -16.8783      2.00000
    105     -16.8732      2.00000
    106     -16.8719      2.00000
    107     -16.8673      2.00000
    108     -16.8582      2.00000
    109     -16.8552      2.00000
    110     -16.8523      2.00000
    111     -16.8491      2.00000
    112     -16.8421      2.00000
    113     -16.8363      2.00000
    114     -16.8294      2.00000
    115     -16.8205      2.00000
    116     -16.8052      2.00000
    117     -16.8019      2.00000
    118     -16.7928      2.00000
    119     -16.7875      2.00000
    120     -16.7829      2.00000
    121     -16.7788      2.00000
    122     -16.7570      2.00000
    123     -16.7292      2.00000
    124     -16.7272      2.00000
    125     -16.7123      2.00000
    126     -16.7102      2.00000
    127     -16.6928      2.00000
    128     -16.6725      2.00000
    129     -16.6700      2.00000
    130     -16.6608      2.00000
    131     -16.6452      2.00000
    132     -16.6375      2.00000
    133     -16.6269      2.00000
    134     -16.6227      2.00000
    135     -16.6192      2.00000
    136     -16.6191      2.00000
    137     -16.6034      2.00000
    138     -16.5997      2.00000
    139     -15.5216      2.00000
    140     -15.4860      2.00000
    141     -15.4390      2.00000
    142     -15.4270      2.00000
    143     -15.4182      2.00000
    144     -15.4138      2.00000
    145     -15.3921      2.00000
    146     -15.3845      2.00000
    147     -15.3716      2.00000
    148     -15.3555      2.00000
    149     -15.3536      2.00000
    150     -15.3441      2.00000
    151     -15.3373      2.00000
    152     -15.3190      2.00000
    153     -15.3087      2.00000
    154     -15.3081      2.00000
    155     -15.3017      2.00000
    156     -15.2991      2.00000
    157     -15.2628      2.00000
    158     -15.2599      2.00000
    159     -15.2560      2.00000
    160     -15.2452      2.00000
    161     -15.2136      2.00000
    162     -15.2122      2.00000
    163     -15.2098      2.00000
    164     -15.2071      2.00000
    165     -15.2014      2.00000
    166     -15.1957      2.00000
    167     -15.1767      2.00000
    168     -15.1754      2.00000
    169     -15.1690      2.00000
    170     -15.1584      2.00000
    171     -15.1281      2.00000
    172     -15.1271      2.00000
    173     -15.1167      2.00000
    174     -15.1105      2.00000
    175     -15.1042      2.00000
    176     -15.0963      2.00000
    177     -15.0921      2.00000
    178     -15.0838      2.00000
    179     -15.0723      2.00000
    180     -15.0709      2.00000
    181     -15.0657      2.00000
    182     -15.0604      2.00000
    183     -15.0529      2.00000
    184     -15.0473      2.00000
    185     -15.0426      2.00000
    186     -15.0397      2.00000
    187     -15.0372      2.00000
    188     -15.0032      2.00000
    189     -14.9992      2.00000
    190     -14.9744      2.00000
    191     -14.9535      2.00000
    192     -14.9476      2.00000
    193     -14.9053      2.00000
    194     -14.7873      2.00000
    195     -14.7757      2.00000
    196     -14.6683      2.00000
    197     -14.6364      2.00000
    198     -14.5896      2.00000
    199      -5.1945      2.00000
    200      -5.1259      2.00000
    201      -5.0848      2.00000
    202      -5.0795      2.00000
    203      -5.0096      2.00000
    204      -5.0019      2.00000
    205      -4.9957      2.00000
    206      -4.9305      2.00000
    207      -4.9262      2.00000
    208      -4.9208      2.00000
    209      -4.9108      2.00000
    210      -4.9057      2.00000
    211      -4.8561      2.00000
    212      -4.8475      2.00000
    213      -4.8226      2.00000
    214      -4.7880      2.00000
    215      -4.7854      2.00000
    216      -4.7371      2.00000
    217      -3.3417      2.00000
    218      -3.2900      2.00000
    219      -3.2473      2.00000
    220      -3.2200      2.00000
    221      -3.1986      2.00000
    222      -3.1954      2.00000
    223      -3.1706      2.00000
    224      -3.0046      2.00000
    225      -2.9835      2.00000
    226      -2.9743      2.00000
    227      -2.9689      2.00000
    228      -2.9578      2.00000
    229      -2.9551      2.00000
    230      -2.9331      2.00000
    231      -2.8986      2.00000
    232      -2.8919      2.00000
    233      -2.8767      2.00000
    234      -2.8692      2.00000
    235      -2.8621      2.00000
    236      -2.8550      2.00000
    237      -2.8467      2.00000
    238      -2.8261      2.00000
    239      -2.8180      2.00000
    240      -2.8014      2.00000
    241      -2.7943      2.00000
    242      -2.7835      2.00000
    243      -2.7339      2.00000
    244      -2.6848      2.00000
    245      -2.6588      2.00000
    246      -2.6464      2.00000
    247      -2.6405      2.00000
    248      -2.6183      2.00000
    249      -2.6120      2.00000
    250      -2.6064      2.00000
    251      -2.5880      2.00000
    252      -2.5749      2.00000
    253      -2.5620      2.00000
    254      -2.5402      2.00000
    255      -2.4960      2.00000
    256      -2.4805      2.00000
    257      -2.4698      2.00000
    258      -2.4531      2.00000
    259      -2.4454      2.00000
    260      -2.4304      2.00000
    261      -2.4237      2.00000
    262      -2.4177      2.00000
    263      -2.3957      2.00000
    264      -2.3845      2.00000
    265      -2.3689      2.00000
    266      -2.3517      2.00000
    267      -2.3449      2.00000
    268      -2.3310      2.00000
    269      -2.3265      2.00000
    270      -2.3232      2.00000
    271      -2.2822      2.00000
    272      -2.2735      2.00000
    273      -2.2137      2.00000
    274      -2.0401      2.00000
    275      -1.8997      2.00000
    276      -1.7220      2.00000
    277      -1.0617      2.00000
    278      -1.0033      2.00000
    279      -0.9927      2.00000
    280      -0.9830      2.00000
    281      -0.9774      2.00000
    282      -0.9708      2.00000
    283      -0.9534      2.00000
    284      -0.8430      2.00000
    285      -0.8342      2.00000
    286      -0.8227      2.00000
    287      -0.7976      2.00000
    288      -0.7925      2.00000
    289      -0.7776      2.00000
    290      -0.7731      2.00000
    291      -0.7479      2.00000
    292      -0.6908      2.00000
    293      -0.6683      2.00000
    294      -0.6222      2.00000
    295      -0.6135      2.00000
    296      -0.5961      2.00000
    297      -0.5737      2.00000
    298      -0.5703      2.00000
    299      -0.5614      2.00000
    300      -0.5547      2.00000
    301      -0.5503      2.00000
    302      -0.5331      2.00000
    303      -0.5309      2.00000
    304      -0.4942      2.00000
    305      -0.4867      2.00000
    306      -0.4772      2.00000
    307      -0.4732      2.00000
    308      -0.4728      2.00000
    309      -0.4539      2.00000
    310      -0.4450      2.00000
    311      -0.4388      2.00000
    312      -0.4285      2.00000
    313      -0.4083      2.00000
    314      -0.4003      2.00000
    315      -0.3944      2.00000
    316      -0.3508      2.00000
    317      -0.3429      2.00000
    318      -0.3304      2.00000
    319      -0.3222      2.00000
    320      -0.3163      2.00000
    321      -0.3049      2.00000
    322      -0.2995      2.00000
    323      -0.2845      2.00000
    324      -0.2515      2.00000
    325      -0.2472      2.00000
    326      -0.2436      2.00000
    327      -0.2126      2.00000
    328      -0.1984      2.00000
    329      -0.1945      2.00000
    330      -0.1549      2.00000
    331      -0.1024      2.00000
    332      -0.0915      2.00000
    333      -0.0506      2.00000
    334      -0.0463      2.00000
    335      -0.0408      2.00000
    336      -0.0327      2.00000
    337       0.0259      2.00000
    338       0.0519      2.00000
    339       0.0599      2.00000
    340       0.0984      2.00000
    341       0.1100      2.00000
    342       0.1149      2.00000
    343       0.1483      2.00000
    344       0.1536      2.00000
    345       0.1639      2.00000
    346       0.1673      2.00000
    347       0.1755      2.00000
    348       0.1894      2.00000
    349       0.2110      2.00000
    350       0.2145      2.00000
    351       0.2216      2.00000
    352       0.2312      2.00000
    353       0.2694      2.00000
    354       0.3094      2.00000
    355       0.3188      2.00000
    356       0.3356      2.00000
    357       0.3375      2.00000
    358       0.4225      2.00000
    359       0.4296      2.00000
    360       0.4557      2.00000
    361       0.4854      2.00000
    362       0.4879      2.00000
    363       0.5039      2.00000
    364       0.5091      2.00000
    365       0.5193      2.00000
    366       0.5644      2.00000
    367       0.8348      2.00000
    368       0.8825      2.00000
    369       0.9138      2.00000
    370       0.9346      2.00000
    371       0.9439      2.00000
    372       0.9646      2.00000
    373       0.9996      2.00000
    374       1.0421      2.00000
    375       1.0512      2.00000
    376       1.0898      2.00000
    377       1.0935      2.00000
    378       1.1009      2.00000
    379       1.1358      2.00000
    380       1.1402      2.00000
    381       1.1591      2.00000
    382       1.1790      2.00000
    383       1.1822      2.00000
    384       1.1922      2.00000
    385       1.1947      2.00000
    386       1.2074      2.00000
    387       1.2218      2.00000
    388       1.2351      2.00000
    389       1.2434      2.00000
    390       1.2581      2.00000
    391       1.2625      2.00000
    392       1.2706      2.00000
    393       1.2862      2.00000
    394       1.2930      2.00000
    395       1.3016      2.00000
    396       1.3213      2.00000
    397       1.3420      2.00000
    398       1.3472      2.00000
    399       1.3517      2.00000
    400       1.3624      2.00000
    401       1.3803      2.00000
    402       1.3888      2.00000
    403       1.4102      2.00000
    404       1.4160      2.00000
    405       1.4393      2.00000
    406       1.4482      2.00000
    407       1.4677      2.00000
    408       1.4782      2.00000
    409       1.4854      2.00000
    410       1.4909      2.00000
    411       1.5061      2.00000
    412       1.5262      2.00000
    413       1.5387      2.00000
    414       1.5456      2.00000
    415       1.5523      2.00000
    416       1.5649      2.00000
    417       1.5774      2.00000
    418       1.5896      2.00000
    419       1.5928      2.00000
    420       1.6075      2.00000
    421       1.6123      2.00000
    422       1.6277      2.00000
    423       1.6345      2.00000
    424       1.6626      2.00000
    425       1.6716      2.00000
    426       1.7390      2.00000
    427       1.7681      2.00000
    428       1.7751      2.00000
    429       1.7924      2.00000
    430       1.7988      2.00000
    431       1.8014      2.00000
    432       1.8217      2.00000
    433       7.6664      0.00000
    434       8.0878      0.00000
    435       8.1177      0.00000
    436       8.1591      0.00000
    437       8.2610      0.00000
    438       8.4122      0.00000
    439       8.4365      0.00000
    440       8.4625      0.00000
    441       8.4717      0.00000
    442       8.4829      0.00000
    443       8.5069      0.00000
    444       8.5557      0.00000
    445       8.5626      0.00000
    446       8.6086      0.00000
    447       8.6270      0.00000
    448       8.6617      0.00000
    449       8.6703      0.00000
    450       8.7509      0.00000
    451       8.7666      0.00000
    452       8.7966      0.00000
    453       8.8312      0.00000
    454       8.8561      0.00000
    455       8.8703      0.00000
    456       8.8786      0.00000
    457       8.8875      0.00000
    458       8.8994      0.00000
    459       8.9193      0.00000
    460       8.9332      0.00000
    461       8.9484      0.00000
    462       8.9776      0.00000
    463       8.9906      0.00000
    464       8.9944      0.00000
    465       9.0168      0.00000
    466       9.0639      0.00000
    467       9.0761      0.00000
    468       9.0919      0.00000
    469       9.1252      0.00000
    470       9.1326      0.00000
    471       9.1419      0.00000
    472       9.1577      0.00000
    473       9.1741      0.00000
    474       9.1861      0.00000
    475       9.2052      0.00000
    476       9.2181      0.00000
    477       9.2401      0.00000
    478       9.2471      0.00000
    479       9.2677      0.00000
    480       9.2828      0.00000
    481       9.2906      0.00000
    482       9.3129      0.00000
    483       9.3293      0.00000
    484       9.3441      0.00000
    485       9.3541      0.00000
    486       9.3599      0.00000
    487       9.3637      0.00000
    488       9.3798      0.00000
    489       9.3827      0.00000
    490       9.3956      0.00000
    491       9.4104      0.00000
    492       9.4155      0.00000
    493       9.4259      0.00000
    494       9.4359      0.00000
    495       9.4454      0.00000
    496       9.4568      0.00000
    497       9.4609      0.00000
    498       9.4700      0.00000
    499       9.4718      0.00000
    500       9.4839      0.00000
    501       9.4981      0.00000
    502       9.5063      0.00000
    503       9.5110      0.00000
    504       9.5437      0.00000
    505       9.5662      0.00000
    506       9.5751      0.00000
    507       9.5887      0.00000
    508       9.6022      0.00000
    509       9.6408      0.00000
    510       9.6502      0.00000
    511       9.6674      0.00000
    512       9.6924      0.00000
    513       9.7156      0.00000
    514       9.7168      0.00000
    515       9.7413      0.00000
    516       9.7470      0.00000
    517       9.7599      0.00000
    518       9.7847      0.00000
    519       9.8176      0.00000
    520       9.8337      0.00000
    521       9.8390      0.00000
    522       9.8543      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.033   0.085   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.085   0.030  -8.648  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.588  -0.026   0.065  10.336
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.049  -0.062  -0.026   0.065  10.336   0.034  -0.087 -12.291
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.096   0.255   0.148  -0.042   0.112   0.065
  0.521   0.137  -0.090   0.239   0.137  -0.023   0.062   0.036
 -0.096  -0.090   2.214  -0.047  -0.038   0.267  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.148   0.137  -0.038   0.103   2.248  -0.028   0.073   0.294
 -0.042  -0.023   0.267  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.26222-16858.56935-15861.58974    21.42727   -30.87052    41.50218
  Hartree  5620.44270  5605.46653  6058.06550    10.72535   -18.59180     5.54924
  E(xc)   -4053.08306 -4053.23814 -4048.51983     0.06789    -0.02340     0.26857
  Local   -2051.90406 -2013.90925 -3380.78675   -31.13813    49.50891   -30.35676
  n-local -2179.98411 -2180.93548 -2195.73968    -0.12756    -0.29556    -0.72490
  augment  1163.81370  1164.40388  1164.28828    -0.00347     0.03339    -0.98601
  Kinetic 15122.83027 15133.78250 15059.40323    -0.41250     0.27714   -15.31533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.18567   -44.03818   -45.91788     0.53886     0.03817    -0.06301
  in kB     -46.14160   -43.06375   -44.90185     0.52693     0.03733    -0.06161
  external pressure =      -44.70 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
 -----------------------------------------------------------------------------------------------
   0.878E+02 0.405E+01 0.104E+03   -.104E+03 0.639E+01 -.132E+03   0.158E+02 -.104E+02 0.274E+02   -.222E-03 -.853E-04 0.189E-03
   0.809E+02 -.165E+01 0.948E+02   -.956E+02 0.128E+02 -.123E+03   0.147E+02 -.112E+02 0.281E+02   0.426E-03 0.406E-04 -.235E-03
   0.898E+02 0.493E+01 0.111E+03   -.107E+03 0.476E+01 -.139E+03   0.167E+02 -.969E+01 0.273E+02   0.134E-03 -.934E-04 -.693E-04
   -.861E+02 -.434E+01 -.113E+03   0.101E+03 -.632E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   0.301E-03 0.280E-03 0.202E-03
   -.822E+02 0.213E+01 -.942E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.701E-04 0.571E-04 0.355E-04
   -.839E+02 0.275E+00 -.993E+02   0.993E+02 -.112E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.212E-03 0.242E-04 -.113E-03
   -.468E+02 0.775E+02 0.106E+03   0.473E+02 -.975E+02 -.133E+03   -.514E+00 0.200E+02 0.270E+02   0.987E-03 -.503E-03 0.349E-03
   -.388E+02 0.741E+02 0.866E+02   0.364E+02 -.933E+02 -.114E+03   0.238E+01 0.192E+02 0.273E+02   0.138E-03 -.407E-03 -.123E-03
   -.489E+02 0.768E+02 0.110E+03   0.491E+02 -.964E+02 -.138E+03   -.213E+00 0.197E+02 0.271E+02   0.482E-03 -.356E-03 0.149E-03
   0.451E+02 -.784E+02 -.115E+03   -.463E+02 0.986E+02 0.142E+03   0.115E+01 -.202E+02 -.270E+02   -.249E-04 0.205E-03 0.194E-03
   0.391E+02 -.743E+02 -.935E+02   -.369E+02 0.933E+02 0.121E+03   -.220E+01 -.190E+02 -.277E+02   -.197E-03 0.587E-03 -.618E-04
   0.421E+02 -.755E+02 -.952E+02   -.406E+02 0.950E+02 0.122E+03   -.156E+01 -.195E+02 -.271E+02   -.539E-03 0.699E-03 -.189E-03
   -.399E+02 -.791E+02 0.106E+03   0.564E+02 0.893E+02 -.133E+03   -.165E+02 -.101E+02 0.272E+02   -.290E-03 0.165E-02 0.656E-03
   -.433E+02 -.692E+02 0.839E+02   0.608E+02 0.765E+02 -.111E+03   -.175E+02 -.736E+01 0.272E+02   -.149E-03 0.263E-03 0.202E-03
   -.406E+02 -.801E+02 0.111E+03   0.573E+02 0.900E+02 -.138E+03   -.167E+02 -.990E+01 0.272E+02   -.253E-03 0.522E-03 0.292E-03
   0.384E+02 0.797E+02 -.115E+03   -.547E+02 -.903E+02 0.142E+03   0.163E+02 0.106E+02 -.272E+02   -.677E-04 -.422E-03 -.321E-03
   0.429E+02 0.702E+02 -.940E+02   -.602E+02 -.777E+02 0.122E+03   0.173E+02 0.748E+01 -.278E+02   0.190E-03 -.486E-03 -.512E-03
   0.430E+02 0.733E+02 -.945E+02   -.603E+02 -.816E+02 0.122E+03   0.174E+02 0.828E+01 -.272E+02   -.619E-04 -.961E-03 -.412E-03
   -.853E+02 0.215E+01 0.951E+02   0.103E+03 -.117E+02 -.121E+03   -.181E+02 0.956E+01 0.261E+02   0.296E-03 0.289E-03 0.186E-03
   -.106E+03 -.771E+01 0.103E+03   0.125E+03 -.863E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.456E-03 0.862E-04 0.167E-03
   -.977E+02 -.542E+01 0.105E+03   0.116E+03 -.318E+01 -.132E+03   -.187E+02 0.860E+01 0.265E+02   -.195E-03 -.422E-03 -.188E-03
   0.870E+02 -.528E-01 -.104E+03   -.105E+03 0.977E+01 0.130E+03   0.179E+02 -.972E+01 -.264E+02   0.640E-03 0.560E-03 0.245E-03
   0.106E+03 0.841E+01 -.107E+03   -.126E+03 -.287E+00 0.133E+03   0.192E+02 -.813E+01 -.263E+02   -.698E-03 -.516E-03 -.231E-03
   0.909E+02 0.146E+01 -.957E+02   -.108E+03 0.875E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.189E-03 0.522E-04 -.669E-04
   0.430E+02 -.735E+02 0.958E+02   -.425E+02 0.925E+02 -.124E+03   -.583E+00 -.190E+02 0.278E+02   0.807E-04 -.318E-03 0.207E-03
   0.593E+02 -.864E+02 0.104E+03   -.611E+02 0.107E+03 -.130E+03   0.179E+01 -.203E+02 0.266E+02   0.666E-03 -.418E-03 -.142E-03
   0.534E+02 -.804E+02 0.105E+03   -.545E+02 0.100E+03 -.132E+03   0.107E+01 -.199E+02 0.268E+02   0.461E-03 -.361E-03 -.150E-03
   -.452E+02 0.737E+02 -.102E+03   0.450E+02 -.930E+02 0.130E+03   0.182E+00 0.193E+02 -.276E+02   -.933E-03 0.106E-02 0.310E-03
   -.596E+02 0.865E+02 -.106E+03   0.611E+02 -.107E+03 0.133E+03   -.159E+01 0.202E+02 -.266E+02   -.505E-03 0.365E-03 0.115E-03
   -.468E+02 0.765E+02 -.966E+02   0.464E+02 -.962E+02 0.124E+03   0.447E+00 0.196E+02 -.273E+02   -.434E-03 0.432E-03 0.181E-03
   0.429E+02 0.781E+02 0.950E+02   -.603E+02 -.876E+02 -.122E+03   0.174E+02 0.953E+01 0.274E+02   -.164E-03 0.336E-03 -.338E-03
   0.456E+02 0.961E+02 0.104E+03   -.624E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.221E-03 0.506E-03 -.401E-03
   0.439E+02 0.877E+02 0.105E+03   -.610E+02 -.988E+02 -.131E+03   0.170E+02 0.111E+02 0.266E+02   -.307E-03 0.505E-03 -.382E-03
   -.425E+02 -.784E+02 -.101E+03   0.599E+02 0.881E+02 0.128E+03   -.174E+02 -.973E+01 -.272E+02   0.102E-03 -.121E-02 0.490E-03
   -.459E+02 -.971E+02 -.106E+03   0.630E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   0.184E-03 -.747E-03 0.434E-03
   -.437E+02 -.795E+02 -.965E+02   0.611E+02 0.890E+02 0.124E+03   -.174E+02 -.947E+01 -.272E+02   -.127E-04 -.659E-03 0.269E-03
   -.615E+02 -.282E+02 0.391E+01   0.869E+02 0.480E+02 -.451E+01   -.254E+02 -.198E+02 0.604E+00   -.143E-03 0.270E-03 0.164E-03
   -.659E+02 -.244E+02 -.939E+00   0.920E+02 0.433E+02 -.400E+00   -.261E+02 -.189E+02 0.134E+01   0.336E-04 -.682E-04 -.110E-03
   -.634E+02 -.254E+02 0.101E+02   0.890E+02 0.448E+02 -.105E+02   -.257E+02 -.194E+02 0.453E+00   -.102E-03 0.101E-03 0.306E-04
   0.585E+02 0.312E+02 -.116E+02   -.838E+02 -.514E+02 0.120E+02   0.252E+02 0.202E+02 -.432E+00   -.112E-04 0.599E-04 0.147E-03
   0.642E+02 0.218E+02 0.124E+01   -.899E+02 -.407E+02 -.292E+00   0.258E+02 0.189E+02 -.945E+00   0.812E-04 0.161E-03 0.733E-04
   0.643E+02 0.262E+02 -.354E+00   -.902E+02 -.455E+02 0.117E+01   0.259E+02 0.194E+02 -.811E+00   -.214E-03 0.240E-03 -.539E-04
   0.562E+02 -.446E+02 -.149E+01   -.860E+02 0.569E+02 0.153E+01   0.298E+02 -.123E+02 -.370E-01   -.178E-03 0.170E-03 0.311E-03
   0.515E+02 -.432E+02 -.927E+01   -.807E+02 0.562E+02 0.864E+01   0.293E+02 -.130E+02 0.632E+00   0.790E-04 0.662E-05 0.342E-03
   0.542E+02 -.428E+02 0.785E+01   -.839E+02 0.554E+02 -.803E+01   0.297E+02 -.126E+02 0.175E+00   -.125E-03 -.982E-04 0.153E-03
   -.560E+02 0.460E+02 -.839E+01   0.860E+02 -.581E+02 0.838E+01   -.300E+02 0.121E+02 0.900E-02   -.925E-04 0.526E-04 -.218E-03
   -.513E+02 0.461E+02 0.468E+01   0.805E+02 -.590E+02 -.410E+01   -.293E+02 0.129E+02 -.579E+00   -.138E-03 -.261E-04 -.482E-03
   -.533E+02 0.412E+02 0.507E+01   0.830E+02 -.539E+02 -.477E+01   -.297E+02 0.127E+02 -.297E+00   -.125E-03 -.163E-03 -.271E-03
   0.550E+01 0.664E+02 0.198E+00   -.171E+01 -.985E+02 -.584E+00   -.379E+01 0.321E+02 0.388E+00   -.237E-04 0.137E-03 0.977E-04
   0.155E+02 0.676E+02 -.800E+01   -.119E+02 -.993E+02 0.756E+01   -.358E+01 0.316E+02 0.446E+00   0.216E-03 -.107E-03 -.342E-04
   0.849E+01 0.671E+02 0.801E+01   -.447E+01 -.991E+02 -.830E+01   -.401E+01 0.320E+02 0.286E+00   0.171E-03 0.730E-04 0.332E-04
   -.368E+01 -.657E+02 -.897E+01   -.593E-01 0.979E+02 0.944E+01   0.374E+01 -.321E+02 -.475E+00   -.340E-03 -.129E-03 0.329E-04
   -.122E+02 -.659E+02 0.399E+01   0.867E+01 0.977E+02 -.322E+01   0.350E+01 -.318E+02 -.763E+00   0.238E-03 0.157E-03 0.518E-04
   -.112E+02 -.681E+02 0.421E+01   0.718E+01 0.100E+03 -.386E+01   0.400E+01 -.319E+02 -.353E+00   0.268E-03 -.919E-04 -.662E-04
   -.872E+02 0.140E+02 -.846E+01   0.116E+03 0.653E+00 0.984E+01   -.285E+02 -.146E+02 -.138E+01   0.275E-03 -.764E-06 -.905E-03
   -.858E+02 0.113E+02 -.209E+02   0.114E+03 0.340E+01 0.236E+02   -.285E+02 -.147E+02 -.276E+01   -.101E-03 0.152E-04 0.573E-03
   -.849E+02 0.120E+02 0.421E+01   0.113E+03 0.297E+01 -.396E+01   -.283E+02 -.149E+02 -.253E+00   0.662E-04 0.138E-03 -.266E-03
   0.894E+02 -.153E+02 0.288E+01   -.118E+03 0.951E+00 -.493E+01   0.287E+02 0.143E+02 0.205E+01   0.318E-03 -.118E-03 0.139E-03
   0.884E+02 -.125E+02 0.148E+02   -.117E+03 -.213E+01 -.171E+02   0.287E+02 0.146E+02 0.227E+01   0.189E-03 0.150E-03 -.824E-04
   0.846E+02 -.109E+02 0.136E+02   -.113E+03 -.411E+01 -.154E+02   0.283E+02 0.150E+02 0.188E+01   -.795E-04 -.191E-04 0.581E-03
   0.344E+02 -.751E+02 0.568E+01   -.617E+02 0.916E+02 -.633E+01   0.273E+02 -.165E+02 0.640E+00   -.943E-04 -.141E-03 -.131E-02
   0.323E+02 -.837E+02 -.130E+02   -.594E+02 0.101E+03 0.146E+02   0.271E+02 -.177E+02 -.168E+01   -.124E-03 0.214E-03 -.315E-03
   0.326E+02 -.791E+02 0.787E+01   -.597E+02 0.961E+02 -.810E+01   0.271E+02 -.170E+02 0.230E+00   -.131E-03 -.159E-03 -.629E-03
   -.351E+02 0.717E+02 -.171E+02   0.623E+02 -.879E+02 0.183E+02   -.273E+02 0.162E+02 -.121E+01   0.801E-04 -.165E-03 0.329E-03
   -.341E+02 0.825E+02 0.116E+02   0.611E+02 -.100E+03 -.134E+02   -.270E+02 0.176E+02 0.187E+01   0.182E-03 -.104E-03 0.638E-03
   -.322E+02 0.810E+02 0.669E+01   0.594E+02 -.983E+02 -.760E+01   -.272E+02 0.173E+02 0.920E+00   -.246E-03 0.917E-04 0.721E-03
   0.478E+02 0.668E+02 -.106E+01   -.486E+02 -.987E+02 0.953E+00   0.763E+00 0.319E+02 0.102E+00   -.160E-03 0.178E-03 -.124E-02
   0.561E+02 0.738E+02 -.153E+02   -.579E+02 -.106E+03 0.172E+02   0.177E+01 0.324E+02 -.196E+01   0.282E-04 -.135E-03 -.370E-03
   0.524E+02 0.677E+02 0.622E+01   -.536E+02 -.997E+02 -.621E+01   0.123E+01 0.319E+02 -.133E-01   0.404E-04 -.151E-03 -.522E-03
   -.437E+02 -.666E+02 -.584E+01   0.441E+02 0.983E+02 0.607E+01   -.428E+00 -.317E+02 -.230E+00   -.952E-04 -.220E-05 0.281E-03
   -.541E+02 -.710E+02 0.124E+02   0.557E+02 0.103E+03 -.145E+02   -.165E+01 -.322E+02 0.207E+01   -.940E-04 -.587E-04 0.383E-03
   -.539E+02 -.704E+02 0.958E+01   0.552E+02 0.103E+03 -.109E+02   -.132E+01 -.322E+02 0.127E+01   0.722E-04 -.238E-04 0.616E-03
   0.131E+02 0.111E+01 0.430E+02   -.222E+02 -.172E+01 -.750E+02   0.912E+01 0.608E+00 0.320E+02   0.651E-03 -.595E-04 0.236E-02
   -.286E+01 -.488E+00 -.510E+02   0.430E+01 0.612E+00 0.829E+02   -.143E+01 -.124E+00 -.319E+02   -.187E-03 0.290E-04 -.145E-03
   -.236E+00 -.100E+00 0.320E+02   0.111E+00 0.148E+00 -.649E+02   0.125E+00 -.484E-01 0.329E+02   -.201E-04 -.295E-04 0.184E-02
   -.299E+02 -.351E+01 -.426E+02   0.478E+02 0.480E+01 0.706E+02   -.180E+02 -.129E+01 -.280E+02   0.614E-03 0.566E-04 0.945E-03
   0.590E-01 0.677E-01 0.465E+02   -.186E+00 -.707E-01 -.789E+02   0.128E+00 0.248E-02 0.324E+02   0.626E-04 -.720E-04 -.179E-02
   0.127E+01 0.159E+00 0.372E+02   -.226E+01 -.235E+00 -.694E+02   0.989E+00 0.758E-01 0.322E+02   -.512E-04 -.166E-04 -.271E-02
   0.101E+03 0.490E+02 0.497E+01   -.993E+02 -.493E+02 -.507E+01   -.202E+01 0.343E+00 0.101E+00   0.142E-03 -.243E-03 0.217E-03
   0.108E+03 0.496E+02 -.243E+02   -.106E+03 -.506E+02 0.243E+02   -.187E+01 0.108E+01 0.319E-01   -.723E-04 0.253E-04 0.171E-03
   0.106E+03 0.494E+02 0.159E+02   -.104E+03 -.501E+02 -.157E+02   -.199E+01 0.616E+00 -.167E+00   0.149E-03 0.117E-03 0.232E-03
   -.956E+02 -.530E+02 -.187E+02   0.936E+02 0.529E+02 0.188E+02   0.200E+01 0.470E-01 -.130E+00   0.200E-03 0.157E-04 0.339E-03
   -.109E+03 -.525E+02 0.208E+02   0.107E+03 0.535E+02 -.206E+02   0.186E+01 -.100E+01 -.145E+00   0.237E-04 0.178E-03 -.230E-03
   -.106E+03 -.479E+02 0.107E+02   0.104E+03 0.487E+02 -.106E+02   0.193E+01 -.789E+00 -.391E-02   -.349E-04 0.398E-03 -.337E-03
   -.864E+02 0.690E+02 0.482E+01   0.860E+02 -.669E+02 -.486E+01   0.411E+00 -.206E+01 0.364E-01   -.733E-03 -.215E-03 -.202E-03
   -.100E+03 0.690E+02 -.284E+02   0.100E+03 -.669E+02 0.283E+02   0.407E-02 -.208E+01 0.984E-01   -.121E-03 0.876E-04 -.586E-04
   -.938E+02 0.684E+02 0.154E+02   0.934E+02 -.663E+02 -.152E+02   0.412E+00 -.205E+01 -.165E+00   -.214E-03 0.359E-05 0.178E-03
   0.875E+02 -.693E+02 -.211E+02   -.869E+02 0.672E+02 0.207E+02   -.652E+00 0.210E+01 0.330E+00   0.177E-04 0.155E-03 0.333E-04
   0.974E+02 -.705E+02 0.220E+02   -.974E+02 0.684E+02 -.218E+02   -.204E-01 0.216E+01 -.165E+00   -.236E-03 -.439E-04 -.328E-03
   0.974E+02 -.674E+02 0.130E+02   -.970E+02 0.654E+02 -.130E+02   -.326E+00 0.201E+01 -.501E-01   -.359E-03 -.102E-03 -.118E-03
   -.986E+01 -.112E+03 0.506E+01   0.846E+01 0.110E+03 -.532E+01   0.140E+01 0.149E+01 0.269E+00   -.494E-04 0.200E-03 0.561E-05
   -.134E+02 -.120E+03 -.265E+02   0.116E+02 0.119E+03 0.264E+02   0.186E+01 0.107E+01 0.129E+00   0.987E-04 0.491E-04 -.323E-04
   -.106E+02 -.117E+03 0.149E+02   0.905E+01 0.116E+03 -.148E+02   0.154E+01 0.142E+01 -.118E+00   0.166E-03 -.138E-03 0.675E-04
   0.721E+01 0.110E+03 -.178E+02   -.592E+01 -.108E+03 0.181E+02   -.130E+01 -.168E+01 -.344E+00   0.169E-03 0.414E-04 0.328E-03
   0.997E+01 0.121E+03 0.217E+02   -.814E+01 -.120E+03 -.216E+02   -.183E+01 -.112E+01 -.181E+00   0.185E-03 -.107E-03 -.864E-04
   0.118E+02 0.116E+03 0.123E+02   -.102E+02 -.115E+03 -.122E+02   -.163E+01 -.127E+01 -.939E-01   0.216E-03 -.377E-03 -.289E-03
   0.123E+02 0.543E+01 -.675E+02   -.120E+02 -.525E+01 0.677E+02   -.320E+00 -.180E+00 -.184E+00   0.154E-04 -.402E-04 0.249E-03
   -.908E+00 0.192E+00 -.336E+02   0.902E+00 -.177E+00 0.340E+02   0.778E-02 -.142E-01 -.454E+00   0.237E-03 0.243E-03 0.216E-03
   -.204E+01 -.647E+00 -.469E+02   0.202E+01 0.718E+00 0.472E+02   0.281E-01 -.698E-01 -.252E+00   0.833E-04 0.403E-03 0.413E-03
   0.318E+01 0.227E+01 0.288E+02   -.314E+01 -.241E+01 -.293E+02   -.414E-01 0.147E+00 0.467E+00   -.319E-03 -.277E-03 0.899E-05
   0.585E+00 -.257E+00 0.644E+02   -.581E+00 0.242E+00 -.645E+02   -.420E-02 0.135E-01 0.122E+00   -.130E-03 -.436E-03 0.271E-04
   -.682E+01 -.435E+01 0.550E+02   0.663E+01 0.425E+01 -.553E+02   0.186E+00 0.101E+00 0.276E+00   -.179E-03 -.757E-03 -.280E-03
   0.409E+01 0.695E+01 -.569E+02   -.401E+01 -.695E+01 0.571E+02   -.833E-01 0.202E-02 -.206E+00   0.117E-03 0.164E-03 -.458E-03
   0.111E+01 0.485E+01 -.504E+02   -.113E+01 -.481E+01 0.504E+02   0.158E-01 -.318E-01 -.246E-01   0.272E-03 0.720E-03 -.240E-03
   -.532E+00 0.120E+01 -.432E+02   0.522E+00 -.116E+01 0.434E+02   0.116E-01 -.434E-01 -.160E+00   0.211E-03 0.214E-03 -.566E-03
   -.669E+01 -.604E+01 0.425E+02   0.652E+01 0.609E+01 -.428E+02   0.171E+00 -.521E-01 0.255E+00   -.641E-04 -.724E-03 0.475E-04
   0.173E+01 -.125E+01 0.467E+02   -.169E+01 0.119E+01 -.467E+02   -.414E-01 0.528E-01 -.404E-01   -.254E-03 -.514E-03 0.162E-03
   -.161E+01 -.288E+01 0.595E+02   0.160E+01 0.287E+01 -.596E+02   0.151E-01 0.138E-01 0.161E+00   -.334E-04 0.122E-03 0.111E-03
   0.844E+01 0.406E+02 -.205E+01   -.936E+01 -.400E+02 0.203E+01   0.920E+00 -.603E+00 0.199E-01   0.222E-03 0.179E-03 -.791E-04
   0.971E+01 0.382E+02 -.839E+01   -.109E+02 -.374E+02 0.828E+01   0.117E+01 -.790E+00 0.107E+00   -.234E-04 -.168E-03 0.151E-04
   0.970E+01 0.410E+02 0.665E+01   -.108E+02 -.403E+02 -.648E+01   0.109E+01 -.677E+00 -.173E+00   0.167E-03 0.478E-04 -.122E-03
   -.725E+01 -.388E+02 -.378E+01   0.808E+01 0.383E+02 0.399E+01   -.824E+00 0.488E+00 -.209E+00   0.225E-03 0.777E-04 0.153E-03
   -.867E+01 -.396E+02 0.632E+01   0.973E+01 0.388E+02 -.619E+01   -.106E+01 0.794E+00 -.135E+00   0.246E-03 0.142E-03 0.192E-04
   -.987E+01 -.396E+02 0.552E+01   0.109E+02 0.390E+02 -.544E+01   -.104E+01 0.675E+00 -.722E-01   0.479E-04 -.152E-03 0.164E-04
   -.384E+02 -.108E+02 0.267E+01   0.384E+02 0.955E+01 -.255E+01   -.543E-02 0.127E+01 -.120E+00   -.716E-04 0.191E-03 -.150E-03
   -.404E+02 -.142E+02 -.850E+01   0.402E+02 0.130E+02 0.840E+01   0.221E+00 0.128E+01 0.982E-01   -.150E-03 0.410E-04 -.193E-03
   -.404E+02 -.115E+02 0.736E+01   0.404E+02 0.102E+02 -.720E+01   0.519E-01 0.131E+01 -.164E+00   -.503E-04 0.237E-04 -.101E-03
   0.363E+02 0.107E+02 -.105E+02   -.364E+02 -.930E+01 0.103E+02   0.110E+00 -.139E+01 0.136E+00   0.192E-04 -.800E-04 0.298E-03
   0.390E+02 0.116E+02 0.550E+01   -.389E+02 -.103E+02 -.535E+01   -.163E+00 -.136E+01 -.154E+00   0.212E-03 0.780E-04 0.212E-03
   0.408E+02 0.131E+02 0.473E+01   -.407E+02 -.119E+02 -.462E+01   -.129E+00 -.118E+01 -.111E+00   -.167E-03 0.183E-03 0.170E-03
   0.309E+02 -.295E+02 0.103E+01   -.298E+02 0.301E+02 -.909E+00   -.116E+01 -.587E+00 -.123E+00   -.149E-03 0.207E-03 0.103E-03
   0.311E+02 -.281E+02 -.100E+02   -.300E+02 0.285E+02 0.999E+01   -.119E+01 -.396E+00 0.520E-01   0.366E-04 -.192E-03 0.204E-03
   0.310E+02 -.291E+02 0.680E+01   -.298E+02 0.298E+02 -.666E+01   -.117E+01 -.608E+00 -.130E+00   -.123E-03 -.122E-03 0.783E-04
   -.295E+02 0.305E+02 -.817E+01   0.283E+02 -.312E+02 0.801E+01   0.115E+01 0.711E+00 0.156E+00   -.136E-03 0.146E-05 -.230E-03
   -.303E+02 0.281E+02 0.597E+01   0.290E+02 -.286E+02 -.581E+01   0.128E+01 0.535E+00 -.167E+00   -.935E-04 -.221E-04 -.322E-03
   -.307E+02 0.289E+02 0.590E+01   0.297E+02 -.293E+02 -.577E+01   0.106E+01 0.452E+00 -.124E+00   -.141E-03 -.193E-03 -.131E-03
   0.278E+02 0.760E+00 0.600E+02   -.321E+02 -.108E+01 -.665E+02   0.426E+01 0.323E+00 0.652E+01   0.925E-04 0.381E-05 0.813E-04
   -.258E+00 -.170E-01 -.697E+02   0.287E+00 0.185E-01 0.776E+02   -.276E-01 -.175E-02 -.789E+01   0.348E-05 -.291E-05 -.204E-03
   -.152E+01 -.804E-01 -.712E+02   0.174E+01 0.925E-01 0.790E+02   -.227E+00 -.126E-01 -.785E+01   0.595E-05 -.255E-05 -.328E-03
   -.154E+02 -.816E+00 -.685E+02   0.176E+02 0.966E+00 0.759E+02   -.217E+01 -.149E+00 -.747E+01   0.768E-04 0.260E-05 0.207E-03
   0.205E+01 0.230E-01 0.677E+02   -.239E+01 -.438E-01 -.755E+02   0.337E+00 0.201E-01 0.784E+01   -.492E-05 0.664E-06 -.589E-04
   -.326E+00 0.637E-01 -.757E+02   0.353E+00 -.758E-01 0.835E+02   -.263E-01 0.123E-01 -.786E+01   -.372E-06 0.570E-06 0.218E-03
 -----------------------------------------------------------------------------------------------
   0.660E+01 0.225E+00 -.519E+02   -.187E-12 -.564E-12 0.739E-12   -.660E+01 -.228E+00 0.519E+02   0.114E-02 0.329E-03 -.298E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93350      0.73159      0.42475        -0.003119     -0.001178      0.001627
      2.97621      0.75016      7.31116         0.003384      0.000268     -0.001257
      2.87317      0.69768     14.27564        -0.000025     -0.000963     -0.000662
      1.83845      7.53309      6.45077         0.001298      0.001628      0.001068
      1.80392      7.51642     13.35874        -0.000109      0.000619      0.000705
      1.84027      7.53104     20.26752         0.002071      0.000575     -0.000940
      7.54840      2.09911      0.47093         0.007769     -0.004160      0.003002
      7.41557      2.18441      7.34743         0.000717     -0.002053      0.000078
      7.52894      2.12067     14.28394         0.004332     -0.002996      0.001635
     -2.79557      6.19334      6.38416         0.000183      0.000693      0.000546
     -2.64309      6.09066     13.35515        -0.001768      0.003895     -0.000930
     -2.66629      6.11251     20.24436        -0.004574      0.004478     -0.001096
      3.94567      5.46312      0.47382        -0.001407      0.012256      0.004477
      3.94410      5.30836      7.35844        -0.000675      0.002057      0.001379
      3.94594      5.45463     14.28619        -0.001189      0.004662      0.001758
      0.84457      2.78856      6.38719        -0.000171     -0.002830     -0.002132
      0.83555      2.93839     13.35311         0.000541     -0.004275     -0.002032
      0.83825      2.91340     20.24089        -0.000685     -0.006834     -0.002209
      2.00481      7.60532      3.95180         0.003155      0.002090      0.001134
      1.99622      7.62825     10.86713         0.002510      0.000582      0.000962
      1.99727      7.62516     17.76993        -0.002685     -0.002975     -0.001485
      2.82281      0.68539      2.92617         0.005298      0.003661      0.001793
      2.74792      0.62721      9.80447        -0.004299     -0.003402     -0.002574
      2.86853      0.70376     16.77879         0.001437      0.000738     -0.000335
     -2.71621      6.11702      3.88243         0.001233     -0.001942      0.000484
     -2.81299      6.17674     10.86084         0.005033     -0.003109     -0.001801
     -2.77271      6.14741     17.74612         0.004117     -0.003280     -0.001796
      7.51457      2.15424      2.97701        -0.006552      0.006302      0.002780
      7.58147      2.10921      9.83916        -0.003668      0.002256      0.000546
      7.49937      2.14139     16.78741        -0.003402      0.003377      0.001456
      0.82628      2.86051      3.88507        -0.000476      0.003016     -0.001901
      0.82567      2.74011     10.85922        -0.001242      0.004115     -0.002877
      0.83403      2.78769     17.74233        -0.001743      0.005427     -0.002473
      3.95998      5.42122      2.97892         0.000313     -0.008991      0.003681
      3.95213      5.50884      9.84931         0.001017     -0.005019      0.002049
      3.96300      5.42659     16.78921        -0.000066     -0.005322      0.001562
     -0.85103      4.03506      1.69101        -0.000939      0.001522      0.000664
     -0.83087      4.02511      8.58212        -0.000106     -0.000892     -0.001585
     -0.84708      4.02872     15.52528        -0.000528      0.000919     -0.000175
      5.63634      4.23990      5.16820        -0.000075     -0.000214      0.001579
      5.61817      4.24773     12.10653         0.000395      0.001312      0.001552
      5.62984      4.23814     19.01102        -0.001709      0.001485      0.000597
      1.71316      5.51566      1.73022        -0.000660      0.001126      0.003191
      1.71227      5.52321      8.61792         0.000285      0.000295      0.002683
      1.71503      5.52758     15.54317        -0.000575     -0.000948      0.001540
      3.07774      2.77157      5.13482        -0.000372      0.000715     -0.001894
      3.06669      2.73549     12.08699        -0.000480     -0.000487     -0.004174
      3.07461      2.76138     18.98298        -0.000864     -0.000812     -0.002549
     -0.86587      6.98912      1.68913        -0.000195      0.000393      0.001895
     -0.87229      6.98555      8.58472         0.002041     -0.000410     -0.000427
     -0.85844      6.99118     15.52936         0.001086      0.000271      0.000597
      5.66723      1.28917      5.17866        -0.002335     -0.000248     -0.000229
      5.64639      1.28735     12.10001         0.001397      0.000795     -0.000343
      5.64048      1.27974     19.00757         0.001932     -0.000514     -0.001496
      5.03519      1.01797      1.76416         0.001314     -0.000091     -0.005837
      5.01399      1.02251      8.73671        -0.000934      0.000226      0.004781
      5.02515      1.03193     15.53918         0.000600      0.000425     -0.001717
     -0.23858      7.26398      5.07301         0.002437     -0.001665      0.000181
     -0.25555      7.25699     11.96297         0.001239      0.000770     -0.000984
     -0.23339      7.23784     18.89938        -0.000371     -0.000353      0.004156
      6.14863      3.81002      1.67792        -0.000914     -0.000031     -0.010517
      6.15869      3.86465      8.70627        -0.000203      0.001140     -0.003869
      6.14866      3.82958     15.51843        -0.000373     -0.000792     -0.005516
     -1.36425      4.47856      5.20979         0.000120     -0.000556      0.002783
     -1.37640      4.42439     11.98395         0.000783     -0.000552      0.005750
     -1.36392      4.42404     18.93474        -0.000989      0.000061      0.006473
      3.17495      3.40768      1.70529        -0.001337      0.001126     -0.009269
      3.13475      3.38906      8.73389        -0.000159     -0.001061     -0.003532
      3.16326      3.40955     15.53165        -0.000068     -0.000565     -0.004328
      1.60228      4.86460      5.17176        -0.000389      0.000164      0.002370
      1.63407      4.86470     11.97180        -0.000609      0.000260      0.003304
      1.63042      4.87862     18.91300        -0.000042     -0.000503      0.005362
      0.04134      0.00048      1.80083         0.002548     -0.000497      0.008461
      4.75249      8.27027      8.21746        -0.001748      0.000301      0.000135
      0.00384     -0.00006     15.71660        -0.000484     -0.000371      0.005195
      4.71010      8.26940      5.03164         0.000587      0.000127      0.003022
      0.00068     -0.00069     12.47247         0.000436     -0.000575     -0.005336
     -4.75559      8.27289     19.27802        -0.000702      0.000179     -0.008405
      1.21023      2.11853      1.66286        -0.000060     -0.002920     -0.000089
      1.16614      2.03523      8.61646        -0.000686     -0.000516     -0.001003
      1.20466      2.08140     15.51295        -0.000020     -0.000746     -0.000524
      3.58428      6.10676      5.21747         0.001180     -0.001221      0.002124
      3.59322      6.23135     12.07649        -0.000227     -0.000601      0.000271
      3.59789      6.20788     18.98661        -0.001689     -0.000387     -0.000564
      2.40350      8.26271      1.70059        -0.000426     -0.000660     -0.000693
      7.17910      0.01091      8.63378        -0.000949      0.001056      0.000503
      2.37677      8.26803     15.52116         0.000962      0.000037     -0.000213
      2.36069      0.00981      5.13859         0.002679      0.000458     -0.000994
     -2.41849      8.27148     12.06267         0.000868     -0.000374     -0.002648
     -2.37204      8.26675     18.97150        -0.000031      0.000197     -0.000204
      5.99431      6.15984      1.67035        -0.001465      0.002874      0.001475
      5.94499      6.24420      8.62640        -0.000068      0.001138      0.000367
     -3.56861      6.19060     15.51634        -0.000171      0.000241      0.000695
     -1.21500      2.14161      5.20189         0.000331      0.000624      0.000357
     -1.17616      2.04299     12.07188         0.000169     -0.000137     -0.000511
     -1.18234      2.05745     18.97900        -0.001175      0.000605     -0.000764
      0.03496      5.57160      6.88643         0.000724     -0.000195      0.001289
      0.00733      5.51873     13.77847         0.001566      0.001525      0.001559
      0.01762      5.52499     20.69464         0.000465      0.001355      0.002725
      4.77001      2.74303      6.91679        -0.002005     -0.001787     -0.000893
      4.76941      2.75119     13.80600        -0.000901     -0.001773     -0.001711
      4.76063      2.72428     20.70883        -0.001244     -0.003595     -0.003496
      4.80446      2.76352      3.45238         0.000253      0.001211     -0.002836
      4.79171      2.77279     10.39986         0.002235      0.004244     -0.001473
      4.79018      2.76363     17.27420         0.001421      0.001143     -0.002857
     -0.02448      5.49913      3.41042        -0.001385     -0.003181      0.001536
     -0.01046      5.50825     10.29790        -0.001487     -0.002321      0.000846
     -0.00798      5.50105     17.21750        -0.000579      0.000110      0.002010
      3.67580      0.24806      1.70361         0.000931      0.000588     -0.000141
      3.66356      0.24619      8.61040         0.000036     -0.000593      0.000014
      3.67217      0.24871     15.53161         0.000609      0.000304     -0.000664
      1.12207      8.02954      5.16152         0.001095      0.000375      0.000498
      1.09958      8.02644     12.07127         0.001046      0.000929     -0.000145
      1.11494      8.02270     18.98414         0.000346     -0.000677      0.000036
      7.51060      3.04315      1.70374        -0.000694      0.000774     -0.001130
      7.50016      3.07025      8.62129        -0.000867      0.000000     -0.001430
      7.50367      3.04992     15.52900        -0.000074      0.000202     -0.000823
     -2.73037      5.23806      5.16190         0.000074     -0.000564      0.001910
     -2.72151      5.21377     12.07621         0.000835      0.000326      0.001600
     -2.71410      5.20770     18.98255        -0.001093      0.000477      0.001431
      3.16472      4.97076      1.72383        -0.000313      0.000886      0.000253
      3.15066      4.94730      8.64451         0.000088     -0.000865      0.000647
      3.16244      4.97286     15.53912        -0.000384     -0.000635      0.000087
      1.62130      3.30072      5.14333        -0.000248      0.000263     -0.000825
      1.62386      3.30516     12.06605        -0.000081     -0.000230     -0.001449
      1.62939      3.31782     18.96690        -0.000711     -0.000893     -0.000212
      4.17930      8.22970      4.21052         0.000213     -0.001072      0.005574
     -4.77186      8.27191     13.45108         0.000917     -0.000282     -0.006459
      0.04942      0.00210     20.25783        -0.001679     -0.000476     -0.009771
      0.31164      0.01893      2.74151        -0.002902      0.000325      0.010772
      4.70999      8.26770      7.23762        -0.002420     -0.000643     -0.000403
     -4.76881      8.27082     16.69468         0.001397      0.000236      0.006039
 -----------------------------------------------------------------------------------
    total drift:                                0.000981     -0.002187     -0.006186


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63854263 eV

  energy  without entropy=     -934.63854263  energy(sigma->0) =     -934.63854263
 
 d Force = 0.7944475E-04[ 0.793E-04, 0.796E-04]  d Energy = 0.7976893E-04-0.324E-06
 d Force =-0.3424294E-02[-0.336E-02,-0.349E-02]  d Ewald  =-0.3424028E-02-0.266E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.18567      0.53886     -0.06301
      0.53886    -44.03818      0.03817
     -0.06301      0.03817    -45.91788
  FORCES: max atom, RMS     0.013124    0.004329
  FORCE total and by dimension    0.049732    0.012256
  Stress total and by dimension   79.214218   47.185672
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.477E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.1808
 eigenvalue spectrum of G is  0.7430  7.3997  7.3997


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61313.19 KBytes
  max/ min on nodes  :       5744.40       4782.61

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    7.85: real time    7.90


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.86: real time    1.87

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.1267152E-05  (-0.1297203E-01)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602851 magnetization 

 Broyden mixing:
  rms(total) = 0.60772E-02    rms(broyden)= 0.60086E-02
  rms(prec ) = 0.61852E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.92410364
  -Hartree energ DENC   =    -17283.99642265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55770710
  PAW double counting   =    101739.33292188  -101735.60005243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65599702
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63854437 eV

  energy without entropy =     -934.63854437  energy(sigma->0) =     -934.63854437


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




----------------------------------------- Iteration   19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2753912E-03  (-0.3034449E-03)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8603039 magnetization 

 Broyden mixing:
  rms(total) = 0.29536E-02    rms(broyden)= 0.29383E-02
  rms(prec ) = 0.30977E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9022
  0.9022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.92410364
  -Hartree energ DENC   =    -17283.99142452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55726143
  PAW double counting   =    101739.44051404  -101735.70786621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66060325
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63881976 eV

  energy without entropy =     -934.63881976  energy(sigma->0) =     -934.63881976


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




----------------------------------------- Iteration   19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  4886
 total energy-change (2. order) : 0.1946959E-04  (-0.9184268E-05)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602695 magnetization 

 Broyden mixing:
  rms(total) = 0.19220E-02    rms(broyden)= 0.19204E-02
  rms(prec ) = 0.20263E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6627
  1.0307  2.2948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.92410364
  -Hartree energ DENC   =    -17283.99747863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55759184
  PAW double counting   =    101739.44897266  -101735.71627618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65490873
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63880029 eV

  energy without entropy =     -934.63880029  energy(sigma->0) =     -934.63880029


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




----------------------------------------- Iteration   19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       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    1.28

 eigenvalue-minimisations  :  4074
 total energy-change (2. order) : 0.5500304E-05  (-0.5639299E-05)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602168 magnetization 

 Broyden mixing:
  rms(total) = 0.55928E-03    rms(broyden)= 0.55826E-03
  rms(prec ) = 0.59030E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3822
  2.2376  0.9545  0.9545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.92410364
  -Hartree energ DENC   =    -17284.00384959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55789190
  PAW double counting   =    101739.44687705  -101735.71383079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64918210
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63879479 eV

  energy without entropy =     -934.63879479  energy(sigma->0) =     -934.63879479


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




----------------------------------------- Iteration   19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.60: real time    0.61
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  2932
 total energy-change (2. order) : 0.1055669E-05  (-0.3107664E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602211 magnetization 

 Broyden mixing:
  rms(total) = 0.28122E-03    rms(broyden)= 0.28113E-03
  rms(prec ) = 0.29468E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4237
  2.2671  0.9383  1.2448  1.2448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.92410364
  -Hartree energ DENC   =    -17284.00164108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55774095
  PAW double counting   =    101739.43995620  -101735.70683138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65131717
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63879373 eV

  energy without entropy =     -934.63879373  energy(sigma->0) =     -934.63879373


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




----------------------------------------- Iteration   19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.53: real time    0.53
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  2714
 total energy-change (2. order) :-0.6837945E-07  (-0.2418851E-06)
 number of electron     864.0000084 magnetization 
 augmentation part      122.8602211 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.92410364
  -Hartree energ DENC   =    -17284.00038426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55765173
  PAW double counting   =    101739.43002336  -101735.69678573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65259765
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63879380 eV

  energy without entropy =     -934.63879380  energy(sigma->0) =     -934.63879380


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




 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 -71.4999       2 -71.4753       3 -71.4853       4 -71.4988       5 -71.4756
       6 -71.4841       7 -71.5195       8 -71.5041       9 -71.4825      10 -71.5379
      11 -71.4692      12 -71.4925      13 -71.5041      14 -71.5278      15 -71.4807
      16 -71.5212      17 -71.4635      18 -71.4994      19 -71.5259      20 -71.4934
      21 -71.4870      22 -71.4931      23 -71.4882      24 -71.4544      25 -71.5115
      26 -71.4876      27 -71.4988      28 -71.4966      29 -71.5024      30 -71.4521
      31 -71.4968      32 -71.4816      33 -71.5044      34 -71.4841      35 -71.5121
      36 -71.4517      37 -71.7356      38 -71.7333      39 -71.7020      40 -71.7556
      41 -71.7299      42 -71.7070      43 -71.7236      44 -71.7505      45 -71.6989
      46 -71.7351      47 -71.7264      48 -71.7142      49 -71.7024      50 -71.7475
      51 -71.6964      52 -71.6954      53 -71.7279      54 -71.7145      55 -71.6972
      56 -71.7085      57 -71.6921      58 -71.6910      59 -71.6952      60 -71.6946
      61 -71.7322      62 -71.7017      63 -71.6920      64 -71.7762      65 -71.6951
      66 -71.6908      67 -71.7171      68 -71.7030      69 -71.6901      70 -71.7524
      71 -71.6889      72 -71.6907      73 -71.2629      74 -71.0264      75 -71.2158
      76 -71.3395      77 -71.0691      78 -71.1145      79 -44.6360      80 -44.6142
      81 -44.6020      82 -44.6968      83 -44.5943      84 -44.6074      85 -44.6760
      86 -44.6018      87 -44.6105      88 -44.7490      89 -44.6130      90 -44.5989
      91 -44.6106      92 -44.6287      93 -44.6026      94 -44.6399      95 -44.5940
      96 -44.6154      97 -44.8526      98 -44.9593      99 -44.9184     100 -44.9807
     101 -44.8269     102 -44.8407     103 -44.8525     104 -44.8435     105 -44.8755
     106 -44.8661     107 -44.8521     108 -44.7757     109 -86.5483     110 -86.5541
     111 -86.5285     112 -86.5561     113 -86.5448     114 -86.5420     115 -86.5660
     116 -86.5544     117 -86.5279     118 -86.5891     119 -86.5409     120 -86.5418
     121 -86.5541     122 -86.5670     123 -86.5276     124 -86.5706     125 -86.5379
     126 -86.5463     127 -36.2371     128 -35.7165     129 -35.7429     130 -36.0873
     131 -35.5866     132 -35.9669
 
 
 
 E-fermi :   2.0972     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0859      2.00000
      2     -36.0648      2.00000
      3     -36.0293      2.00000
      4     -35.9926      2.00000
      5     -35.9871      2.00000
      6     -35.9785      2.00000
      7     -35.9725      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9548      2.00000
     11     -35.9428      2.00000
     12     -35.8998      2.00000
     13     -35.8647      2.00000
     14     -35.8244      2.00000
     15     -35.7972      2.00000
     16     -35.7700      2.00000
     17     -35.7631      2.00000
     18     -35.7497      2.00000
     19     -35.7391      2.00000
     20     -35.7387      2.00000
     21     -35.7362      2.00000
     22     -35.7349      2.00000
     23     -35.7343      2.00000
     24     -35.7307      2.00000
     25     -35.7280      2.00000
     26     -35.7264      2.00000
     27     -35.7255      2.00000
     28     -35.7235      2.00000
     29     -35.7180      2.00000
     30     -35.7161      2.00000
     31     -18.3226      2.00000
     32     -18.2989      2.00000
     33     -18.2942      2.00000
     34     -18.2881      2.00000
     35     -18.2717      2.00000
     36     -18.2574      2.00000
     37     -18.2538      2.00000
     38     -18.2496      2.00000
     39     -18.2423      2.00000
     40     -18.2243      2.00000
     41     -18.2168      2.00000
     42     -18.1704      2.00000
     43     -18.1649      2.00000
     44     -18.1596      2.00000
     45     -18.1552      2.00000
     46     -18.1443      2.00000
     47     -18.0728      2.00000
     48     -18.0621      2.00000
     49     -17.5650      2.00000
     50     -17.4485      2.00000
     51     -17.4457      2.00000
     52     -17.3114      2.00000
     53     -17.2901      2.00000
     54     -17.2725      2.00000
     55     -17.2542      2.00000
     56     -17.2508      2.00000
     57     -17.2364      2.00000
     58     -17.2321      2.00000
     59     -17.2254      2.00000
     60     -17.2239      2.00000
     61     -17.2130      2.00000
     62     -17.1866      2.00000
     63     -17.1838      2.00000
     64     -17.1812      2.00000
     65     -17.1784      2.00000
     66     -17.1736      2.00000
     67     -17.1602      2.00000
     68     -17.1433      2.00000
     69     -17.1277      2.00000
     70     -17.1137      2.00000
     71     -17.1095      2.00000
     72     -17.1029      2.00000
     73     -17.0950      2.00000
     74     -17.0857      2.00000
     75     -17.0830      2.00000
     76     -17.0798      2.00000
     77     -17.0751      2.00000
     78     -17.0731      2.00000
     79     -17.0714      2.00000
     80     -17.0575      2.00000
     81     -17.0557      2.00000
     82     -17.0468      2.00000
     83     -17.0404      2.00000
     84     -17.0370      2.00000
     85     -17.0348      2.00000
     86     -17.0290      2.00000
     87     -17.0264      2.00000
     88     -17.0036      2.00000
     89     -16.9897      2.00000
     90     -16.9652      2.00000
     91     -16.9623      2.00000
     92     -16.9546      2.00000
     93     -16.9478      2.00000
     94     -16.9411      2.00000
     95     -16.9356      2.00000
     96     -16.9124      2.00000
     97     -16.9045      2.00000
     98     -16.8993      2.00000
     99     -16.8947      2.00000
    100     -16.8932      2.00000
    101     -16.8893      2.00000
    102     -16.8846      2.00000
    103     -16.8800      2.00000
    104     -16.8754      2.00000
    105     -16.8733      2.00000
    106     -16.8720      2.00000
    107     -16.8687      2.00000
    108     -16.8603      2.00000
    109     -16.8558      2.00000
    110     -16.8540      2.00000
    111     -16.8472      2.00000
    112     -16.8423      2.00000
    113     -16.8376      2.00000
    114     -16.8359      2.00000
    115     -16.8304      2.00000
    116     -16.8095      2.00000
    117     -16.8044      2.00000
    118     -16.7934      2.00000
    119     -16.7875      2.00000
    120     -16.7804      2.00000
    121     -16.7800      2.00000
    122     -16.7383      2.00000
    123     -16.7314      2.00000
    124     -16.7055      2.00000
    125     -16.6943      2.00000
    126     -16.6919      2.00000
    127     -16.6896      2.00000
    128     -16.6883      2.00000
    129     -16.6851      2.00000
    130     -16.6814      2.00000
    131     -16.6463      2.00000
    132     -16.6415      2.00000
    133     -16.6395      2.00000
    134     -16.6316      2.00000
    135     -16.6103      2.00000
    136     -16.6099      2.00000
    137     -16.5991      2.00000
    138     -16.5963      2.00000
    139     -15.5866      2.00000
    140     -15.4466      2.00000
    141     -15.4386      2.00000
    142     -15.4355      2.00000
    143     -15.4259      2.00000
    144     -15.3872      2.00000
    145     -15.3837      2.00000
    146     -15.3782      2.00000
    147     -15.3716      2.00000
    148     -15.3634      2.00000
    149     -15.3539      2.00000
    150     -15.3444      2.00000
    151     -15.3210      2.00000
    152     -15.3175      2.00000
    153     -15.3117      2.00000
    154     -15.3087      2.00000
    155     -15.2624      2.00000
    156     -15.2413      2.00000
    157     -15.2377      2.00000
    158     -15.2351      2.00000
    159     -15.2283      2.00000
    160     -15.2264      2.00000
    161     -15.2198      2.00000
    162     -15.2054      2.00000
    163     -15.2031      2.00000
    164     -15.1918      2.00000
    165     -15.1891      2.00000
    166     -15.1852      2.00000
    167     -15.1816      2.00000
    168     -15.1775      2.00000
    169     -15.1703      2.00000
    170     -15.1677      2.00000
    171     -15.1630      2.00000
    172     -15.1549      2.00000
    173     -15.1433      2.00000
    174     -15.1399      2.00000
    175     -15.1210      2.00000
    176     -15.0945      2.00000
    177     -15.0940      2.00000
    178     -15.0902      2.00000
    179     -15.0876      2.00000
    180     -15.0837      2.00000
    181     -15.0808      2.00000
    182     -15.0560      2.00000
    183     -15.0551      2.00000
    184     -15.0455      2.00000
    185     -15.0406      2.00000
    186     -15.0357      2.00000
    187     -15.0322      2.00000
    188     -15.0162      2.00000
    189     -15.0105      2.00000
    190     -14.9592      2.00000
    191     -14.9505      2.00000
    192     -14.9484      2.00000
    193     -14.9333      2.00000
    194     -14.8045      2.00000
    195     -14.7877      2.00000
    196     -14.6699      2.00000
    197     -14.6387      2.00000
    198     -14.5924      2.00000
    199      -5.3283      2.00000
    200      -5.1807      2.00000
    201      -5.1790      2.00000
    202      -5.0020      2.00000
    203      -4.9981      2.00000
    204      -4.9324      2.00000
    205      -4.9278      2.00000
    206      -4.9116      2.00000
    207      -4.9091      2.00000
    208      -4.9033      2.00000
    209      -4.8962      2.00000
    210      -4.8525      2.00000
    211      -4.8432      2.00000
    212      -4.8287      2.00000
    213      -4.8243      2.00000
    214      -4.8235      2.00000
    215      -4.8127      2.00000
    216      -4.8105      2.00000
    217      -3.2919      2.00000
    218      -3.1304      2.00000
    219      -3.0813      2.00000
    220      -3.0738      2.00000
    221      -3.0410      2.00000
    222      -3.0243      2.00000
    223      -3.0185      2.00000
    224      -3.0149      2.00000
    225      -3.0093      2.00000
    226      -2.9929      2.00000
    227      -2.9894      2.00000
    228      -2.9838      2.00000
    229      -2.9821      2.00000
    230      -2.9789      2.00000
    231      -2.9747      2.00000
    232      -2.9356      2.00000
    233      -2.9312      2.00000
    234      -2.9247      2.00000
    235      -2.8687      2.00000
    236      -2.8599      2.00000
    237      -2.8053      2.00000
    238      -2.7818      2.00000
    239      -2.7735      2.00000
    240      -2.7466      2.00000
    241      -2.7448      2.00000
    242      -2.7263      2.00000
    243      -2.6916      2.00000
    244      -2.6517      2.00000
    245      -2.6446      2.00000
    246      -2.6429      2.00000
    247      -2.6387      2.00000
    248      -2.6289      2.00000
    249      -2.6132      2.00000
    250      -2.6012      2.00000
    251      -2.5735      2.00000
    252      -2.5590      2.00000
    253      -2.5523      2.00000
    254      -2.5478      2.00000
    255      -2.5443      2.00000
    256      -2.5416      2.00000
    257      -2.5047      2.00000
    258      -2.4808      2.00000
    259      -2.4731      2.00000
    260      -2.4675      2.00000
    261      -2.4613      2.00000
    262      -2.4580      2.00000
    263      -2.4426      2.00000
    264      -2.4259      2.00000
    265      -2.4239      2.00000
    266      -2.4195      2.00000
    267      -2.4112      2.00000
    268      -2.4103      2.00000
    269      -2.4044      2.00000
    270      -2.3575      2.00000
    271      -2.3338      2.00000
    272      -2.3300      2.00000
    273      -2.3011      2.00000
    274      -2.0432      2.00000
    275      -1.9032      2.00000
    276      -1.7434      2.00000
    277      -1.1077      2.00000
    278      -1.0915      2.00000
    279      -1.0810      2.00000
    280      -1.0573      2.00000
    281      -1.0440      2.00000
    282      -1.0102      2.00000
    283      -0.8873      2.00000
    284      -0.8735      2.00000
    285      -0.8692      2.00000
    286      -0.8586      2.00000
    287      -0.7942      2.00000
    288      -0.7849      2.00000
    289      -0.7461      2.00000
    290      -0.7360      2.00000
    291      -0.7175      2.00000
    292      -0.6925      2.00000
    293      -0.6870      2.00000
    294      -0.6851      2.00000
    295      -0.6731      2.00000
    296      -0.6657      2.00000
    297      -0.6494      2.00000
    298      -0.6137      2.00000
    299      -0.5307      2.00000
    300      -0.5191      2.00000
    301      -0.5153      2.00000
    302      -0.5053      2.00000
    303      -0.5038      2.00000
    304      -0.4983      2.00000
    305      -0.4940      2.00000
    306      -0.4718      2.00000
    307      -0.4642      2.00000
    308      -0.4616      2.00000
    309      -0.4533      2.00000
    310      -0.4451      2.00000
    311      -0.4358      2.00000
    312      -0.4025      2.00000
    313      -0.3986      2.00000
    314      -0.3900      2.00000
    315      -0.3799      2.00000
    316      -0.3612      2.00000
    317      -0.3520      2.00000
    318      -0.3471      2.00000
    319      -0.3340      2.00000
    320      -0.3244      2.00000
    321      -0.3158      2.00000
    322      -0.2984      2.00000
    323      -0.2956      2.00000
    324      -0.2790      2.00000
    325      -0.2700      2.00000
    326      -0.2620      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0618      2.00000
    330      -0.0577      2.00000
    331       0.0078      2.00000
    332       0.0180      2.00000
    333       0.0394      2.00000
    334       0.0434      2.00000
    335       0.0462      2.00000
    336       0.0494      2.00000
    337       0.0519      2.00000
    338       0.0989      2.00000
    339       0.1045      2.00000
    340       0.1169      2.00000
    341       0.1227      2.00000
    342       0.1297      2.00000
    343       0.1379      2.00000
    344       0.1741      2.00000
    345       0.1835      2.00000
    346       0.1893      2.00000
    347       0.1916      2.00000
    348       0.1962      2.00000
    349       0.2041      2.00000
    350       0.2057      2.00000
    351       0.2387      2.00000
    352       0.2453      2.00000
    353       0.2561      2.00000
    354       0.2624      2.00000
    355       0.2761      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2957      2.00000
    359       0.3757      2.00000
    360       0.3897      2.00000
    361       0.4080      2.00000
    362       0.4127      2.00000
    363       0.4216      2.00000
    364       0.4566      2.00000
    365       0.4722      2.00000
    366       0.6856      2.00000
    367       0.8721      2.00000
    368       0.8958      2.00000
    369       0.9257      2.00000
    370       0.9449      2.00000
    371       0.9502      2.00000
    372       0.9606      2.00000
    373       0.9811      2.00000
    374       0.9901      2.00000
    375       0.9922      2.00000
    376       0.9965      2.00000
    377       1.0258      2.00000
    378       1.0396      2.00000
    379       1.0643      2.00000
    380       1.1283      2.00000
    381       1.1311      2.00000
    382       1.1897      2.00000
    383       1.1971      2.00000
    384       1.2048      2.00000
    385       1.2416      2.00000
    386       1.2422      2.00000
    387       1.2499      2.00000
    388       1.2529      2.00000
    389       1.2563      2.00000
    390       1.2589      2.00000
    391       1.2670      2.00000
    392       1.2701      2.00000
    393       1.2963      2.00000
    394       1.3008      2.00000
    395       1.3074      2.00000
    396       1.3087      2.00000
    397       1.3208      2.00000
    398       1.3394      2.00000
    399       1.3619      2.00000
    400       1.3766      2.00000
    401       1.3835      2.00000
    402       1.3977      2.00000
    403       1.4084      2.00000
    404       1.4268      2.00000
    405       1.4302      2.00000
    406       1.4429      2.00000
    407       1.4577      2.00000
    408       1.4855      2.00000
    409       1.4905      2.00000
    410       1.5304      2.00000
    411       1.5386      2.00000
    412       1.5395      2.00000
    413       1.5688      2.00000
    414       1.5708      2.00000
    415       1.6323      2.00000
    416       1.6356      2.00000
    417       1.6460      2.00000
    418       1.6539      2.00000
    419       1.6585      2.00000
    420       1.6798      2.00000
    421       1.6878      2.00000
    422       1.6886      2.00000
    423       1.6987      2.00000
    424       1.7086      2.00000
    425       1.7174      2.00000
    426       1.7280      2.00000
    427       1.7367      2.00000
    428       1.7442      2.00000
    429       1.7677      2.00000
    430       1.7834      2.00000
    431       1.8017      2.00000
    432       1.8070      2.00000
    433       7.1153      0.00000
    434       7.7028      0.00000
    435       7.8083      0.00000
    436       8.1710      0.00000
    437       8.3842      0.00000
    438       8.4684      0.00000
    439       8.4942      0.00000
    440       8.5154      0.00000
    441       8.5382      0.00000
    442       8.5621      0.00000
    443       8.5661      0.00000
    444       8.5783      0.00000
    445       8.5859      0.00000
    446       8.6001      0.00000
    447       8.6351      0.00000
    448       8.6471      0.00000
    449       8.6724      0.00000
    450       8.6962      0.00000
    451       8.7210      0.00000
    452       8.7270      0.00000
    453       8.7340      0.00000
    454       8.7410      0.00000
    455       8.7816      0.00000
    456       8.8056      0.00000
    457       8.8884      0.00000
    458       8.9243      0.00000
    459       8.9338      0.00000
    460       8.9828      0.00000
    461       9.0194      0.00000
    462       9.0317      0.00000
    463       9.0353      0.00000
    464       9.0503      0.00000
    465       9.0545      0.00000
    466       9.0637      0.00000
    467       9.0752      0.00000
    468       9.0827      0.00000
    469       9.0905      0.00000
    470       9.1277      0.00000
    471       9.1392      0.00000
    472       9.1599      0.00000
    473       9.1912      0.00000
    474       9.2019      0.00000
    475       9.2188      0.00000
    476       9.2355      0.00000
    477       9.2428      0.00000
    478       9.2448      0.00000
    479       9.2587      0.00000
    480       9.2604      0.00000
    481       9.2649      0.00000
    482       9.2797      0.00000
    483       9.2860      0.00000
    484       9.2966      0.00000
    485       9.3261      0.00000
    486       9.3380      0.00000
    487       9.3573      0.00000
    488       9.3724      0.00000
    489       9.3813      0.00000
    490       9.4679      0.00000
    491       9.4932      0.00000
    492       9.5002      0.00000
    493       9.5085      0.00000
    494       9.5217      0.00000
    495       9.5249      0.00000
    496       9.5360      0.00000
    497       9.5398      0.00000
    498       9.5492      0.00000
    499       9.5554      0.00000
    500       9.5667      0.00000
    501       9.5717      0.00000
    502       9.5786      0.00000
    503       9.5891      0.00000
    504       9.5954      0.00000
    505       9.6097      0.00000
    506       9.6154      0.00000
    507       9.6329      0.00000
    508       9.6469      0.00000
    509       9.6630      0.00000
    510       9.6673      0.00000
    511       9.6749      0.00000
    512       9.6777      0.00000
    513       9.6972      0.00000
    514       9.6982      0.00000
    515       9.7064      0.00000
    516       9.7253      0.00000
    517       9.7372      0.00000
    518       9.7458      0.00000
    519       9.7855      0.00000
    520       9.8003      0.00000
    521       9.8016      0.00000
    522       9.8228      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0859      2.00000
      2     -36.0648      2.00000
      3     -36.0293      2.00000
      4     -35.9926      2.00000
      5     -35.9871      2.00000
      6     -35.9785      2.00000
      7     -35.9725      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9548      2.00000
     11     -35.9428      2.00000
     12     -35.8998      2.00000
     13     -35.8647      2.00000
     14     -35.8244      2.00000
     15     -35.7972      2.00000
     16     -35.7700      2.00000
     17     -35.7631      2.00000
     18     -35.7497      2.00000
     19     -35.7391      2.00000
     20     -35.7388      2.00000
     21     -35.7362      2.00000
     22     -35.7349      2.00000
     23     -35.7343      2.00000
     24     -35.7307      2.00000
     25     -35.7280      2.00000
     26     -35.7264      2.00000
     27     -35.7255      2.00000
     28     -35.7235      2.00000
     29     -35.7180      2.00000
     30     -35.7161      2.00000
     31     -18.3191      2.00000
     32     -18.3034      2.00000
     33     -18.2921      2.00000
     34     -18.2894      2.00000
     35     -18.2814      2.00000
     36     -18.2780      2.00000
     37     -18.2582      2.00000
     38     -18.2483      2.00000
     39     -18.2338      2.00000
     40     -18.2264      2.00000
     41     -18.2178      2.00000
     42     -18.2061      2.00000
     43     -18.1643      2.00000
     44     -18.1619      2.00000
     45     -18.1275      2.00000
     46     -18.1225      2.00000
     47     -18.1160      2.00000
     48     -18.0243      2.00000
     49     -17.4191      2.00000
     50     -17.3957      2.00000
     51     -17.3689      2.00000
     52     -17.3657      2.00000
     53     -17.3489      2.00000
     54     -17.3430      2.00000
     55     -17.2811      2.00000
     56     -17.2528      2.00000
     57     -17.2428      2.00000
     58     -17.2269      2.00000
     59     -17.2241      2.00000
     60     -17.2223      2.00000
     61     -17.2101      2.00000
     62     -17.2026      2.00000
     63     -17.1939      2.00000
     64     -17.1807      2.00000
     65     -17.1723      2.00000
     66     -17.1621      2.00000
     67     -17.1556      2.00000
     68     -17.1490      2.00000
     69     -17.1404      2.00000
     70     -17.1312      2.00000
     71     -17.1231      2.00000
     72     -17.1204      2.00000
     73     -17.1112      2.00000
     74     -17.1079      2.00000
     75     -17.1012      2.00000
     76     -17.0898      2.00000
     77     -17.0774      2.00000
     78     -17.0581      2.00000
     79     -17.0560      2.00000
     80     -17.0527      2.00000
     81     -17.0456      2.00000
     82     -17.0427      2.00000
     83     -17.0378      2.00000
     84     -17.0349      2.00000
     85     -17.0182      2.00000
     86     -17.0162      2.00000
     87     -17.0030      2.00000
     88     -16.9944      2.00000
     89     -16.9891      2.00000
     90     -16.9751      2.00000
     91     -16.9637      2.00000
     92     -16.9510      2.00000
     93     -16.9392      2.00000
     94     -16.9362      2.00000
     95     -16.9228      2.00000
     96     -16.9207      2.00000
     97     -16.9146      2.00000
     98     -16.9094      2.00000
     99     -16.9011      2.00000
    100     -16.8967      2.00000
    101     -16.8893      2.00000
    102     -16.8862      2.00000
    103     -16.8856      2.00000
    104     -16.8852      2.00000
    105     -16.8695      2.00000
    106     -16.8668      2.00000
    107     -16.8622      2.00000
    108     -16.8600      2.00000
    109     -16.8583      2.00000
    110     -16.8508      2.00000
    111     -16.8449      2.00000
    112     -16.8416      2.00000
    113     -16.8345      2.00000
    114     -16.8274      2.00000
    115     -16.8243      2.00000
    116     -16.8051      2.00000
    117     -16.7968      2.00000
    118     -16.7942      2.00000
    119     -16.7886      2.00000
    120     -16.7837      2.00000
    121     -16.7819      2.00000
    122     -16.7633      2.00000
    123     -16.7392      2.00000
    124     -16.7306      2.00000
    125     -16.7160      2.00000
    126     -16.7103      2.00000
    127     -16.6882      2.00000
    128     -16.6777      2.00000
    129     -16.6609      2.00000
    130     -16.6581      2.00000
    131     -16.6441      2.00000
    132     -16.6360      2.00000
    133     -16.6262      2.00000
    134     -16.6241      2.00000
    135     -16.6204      2.00000
    136     -16.6184      2.00000
    137     -16.6020      2.00000
    138     -16.6000      2.00000
    139     -15.5171      2.00000
    140     -15.4816      2.00000
    141     -15.4312      2.00000
    142     -15.4254      2.00000
    143     -15.4204      2.00000
    144     -15.4171      2.00000
    145     -15.3854      2.00000
    146     -15.3827      2.00000
    147     -15.3721      2.00000
    148     -15.3534      2.00000
    149     -15.3502      2.00000
    150     -15.3446      2.00000
    151     -15.3418      2.00000
    152     -15.3254      2.00000
    153     -15.3158      2.00000
    154     -15.3107      2.00000
    155     -15.3059      2.00000
    156     -15.3023      2.00000
    157     -15.2614      2.00000
    158     -15.2577      2.00000
    159     -15.2527      2.00000
    160     -15.2510      2.00000
    161     -15.2185      2.00000
    162     -15.2164      2.00000
    163     -15.2091      2.00000
    164     -15.2061      2.00000
    165     -15.2004      2.00000
    166     -15.1944      2.00000
    167     -15.1800      2.00000
    168     -15.1761      2.00000
    169     -15.1665      2.00000
    170     -15.1621      2.00000
    171     -15.1336      2.00000
    172     -15.1244      2.00000
    173     -15.1155      2.00000
    174     -15.1106      2.00000
    175     -15.1049      2.00000
    176     -15.0904      2.00000
    177     -15.0834      2.00000
    178     -15.0786      2.00000
    179     -15.0739      2.00000
    180     -15.0674      2.00000
    181     -15.0654      2.00000
    182     -15.0628      2.00000
    183     -15.0581      2.00000
    184     -15.0490      2.00000
    185     -15.0457      2.00000
    186     -15.0400      2.00000
    187     -15.0367      2.00000
    188     -15.0021      2.00000
    189     -14.9970      2.00000
    190     -14.9727      2.00000
    191     -14.9533      2.00000
    192     -14.9489      2.00000
    193     -14.9041      2.00000
    194     -14.7869      2.00000
    195     -14.7761      2.00000
    196     -14.6693      2.00000
    197     -14.6370      2.00000
    198     -14.5896      2.00000
    199      -5.1921      2.00000
    200      -5.1260      2.00000
    201      -5.0833      2.00000
    202      -5.0759      2.00000
    203      -5.0088      2.00000
    204      -5.0045      2.00000
    205      -4.9963      2.00000
    206      -4.9340      2.00000
    207      -4.9276      2.00000
    208      -4.9227      2.00000
    209      -4.9187      2.00000
    210      -4.9029      2.00000
    211      -4.8452      2.00000
    212      -4.8444      2.00000
    213      -4.8230      2.00000
    214      -4.7906      2.00000
    215      -4.7872      2.00000
    216      -4.7383      2.00000
    217      -3.3130      2.00000
    218      -3.2690      2.00000
    219      -3.2515      2.00000
    220      -3.2213      2.00000
    221      -3.2102      2.00000
    222      -3.1926      2.00000
    223      -3.1894      2.00000
    224      -3.0132      2.00000
    225      -2.9973      2.00000
    226      -2.9818      2.00000
    227      -2.9698      2.00000
    228      -2.9616      2.00000
    229      -2.9520      2.00000
    230      -2.9352      2.00000
    231      -2.8929      2.00000
    232      -2.8852      2.00000
    233      -2.8749      2.00000
    234      -2.8650      2.00000
    235      -2.8623      2.00000
    236      -2.8502      2.00000
    237      -2.8438      2.00000
    238      -2.8214      2.00000
    239      -2.8112      2.00000
    240      -2.8003      2.00000
    241      -2.7911      2.00000
    242      -2.7879      2.00000
    243      -2.7374      2.00000
    244      -2.7195      2.00000
    245      -2.6667      2.00000
    246      -2.6480      2.00000
    247      -2.6409      2.00000
    248      -2.6184      2.00000
    249      -2.6145      2.00000
    250      -2.6127      2.00000
    251      -2.5887      2.00000
    252      -2.5775      2.00000
    253      -2.5597      2.00000
    254      -2.5365      2.00000
    255      -2.4878      2.00000
    256      -2.4706      2.00000
    257      -2.4556      2.00000
    258      -2.4496      2.00000
    259      -2.4441      2.00000
    260      -2.4337      2.00000
    261      -2.4282      2.00000
    262      -2.4174      2.00000
    263      -2.4154      2.00000
    264      -2.3794      2.00000
    265      -2.3707      2.00000
    266      -2.3535      2.00000
    267      -2.3393      2.00000
    268      -2.3350      2.00000
    269      -2.3284      2.00000
    270      -2.3204      2.00000
    271      -2.2824      2.00000
    272      -2.2581      2.00000
    273      -2.2178      2.00000
    274      -2.0433      2.00000
    275      -1.8984      2.00000
    276      -1.7208      2.00000
    277      -1.0570      2.00000
    278      -0.9892      2.00000
    279      -0.9832      2.00000
    280      -0.9823      2.00000
    281      -0.9771      2.00000
    282      -0.9673      2.00000
    283      -0.9484      2.00000
    284      -0.8414      2.00000
    285      -0.8399      2.00000
    286      -0.8247      2.00000
    287      -0.8001      2.00000
    288      -0.7954      2.00000
    289      -0.7888      2.00000
    290      -0.7761      2.00000
    291      -0.7546      2.00000
    292      -0.6706      2.00000
    293      -0.6675      2.00000
    294      -0.6179      2.00000
    295      -0.6134      2.00000
    296      -0.5864      2.00000
    297      -0.5744      2.00000
    298      -0.5717      2.00000
    299      -0.5556      2.00000
    300      -0.5527      2.00000
    301      -0.5524      2.00000
    302      -0.5495      2.00000
    303      -0.5331      2.00000
    304      -0.4940      2.00000
    305      -0.4901      2.00000
    306      -0.4814      2.00000
    307      -0.4741      2.00000
    308      -0.4701      2.00000
    309      -0.4575      2.00000
    310      -0.4504      2.00000
    311      -0.4449      2.00000
    312      -0.4387      2.00000
    313      -0.4059      2.00000
    314      -0.3942      2.00000
    315      -0.3912      2.00000
    316      -0.3542      2.00000
    317      -0.3476      2.00000
    318      -0.3275      2.00000
    319      -0.3236      2.00000
    320      -0.3147      2.00000
    321      -0.3079      2.00000
    322      -0.2966      2.00000
    323      -0.2758      2.00000
    324      -0.2538      2.00000
    325      -0.2484      2.00000
    326      -0.2461      2.00000
    327      -0.2156      2.00000
    328      -0.1950      2.00000
    329      -0.1908      2.00000
    330      -0.1484      2.00000
    331      -0.1062      2.00000
    332      -0.0895      2.00000
    333      -0.0535      2.00000
    334      -0.0514      2.00000
    335      -0.0395      2.00000
    336      -0.0343      2.00000
    337       0.0329      2.00000
    338       0.0485      2.00000
    339       0.0683      2.00000
    340       0.0936      2.00000
    341       0.1043      2.00000
    342       0.1072      2.00000
    343       0.1415      2.00000
    344       0.1453      2.00000
    345       0.1595      2.00000
    346       0.1721      2.00000
    347       0.1744      2.00000
    348       0.1871      2.00000
    349       0.2126      2.00000
    350       0.2173      2.00000
    351       0.2295      2.00000
    352       0.2342      2.00000
    353       0.2789      2.00000
    354       0.3065      2.00000
    355       0.3218      2.00000
    356       0.3301      2.00000
    357       0.3343      2.00000
    358       0.4246      2.00000
    359       0.4322      2.00000
    360       0.4468      2.00000
    361       0.4812      2.00000
    362       0.4872      2.00000
    363       0.5005      2.00000
    364       0.5087      2.00000
    365       0.5193      2.00000
    366       0.5703      2.00000
    367       0.8389      2.00000
    368       0.8859      2.00000
    369       0.9098      2.00000
    370       0.9291      2.00000
    371       0.9447      2.00000
    372       0.9687      2.00000
    373       1.0050      2.00000
    374       1.0340      2.00000
    375       1.0516      2.00000
    376       1.0866      2.00000
    377       1.0959      2.00000
    378       1.0964      2.00000
    379       1.1227      2.00000
    380       1.1405      2.00000
    381       1.1595      2.00000
    382       1.1703      2.00000
    383       1.1832      2.00000
    384       1.1996      2.00000
    385       1.2074      2.00000
    386       1.2109      2.00000
    387       1.2252      2.00000
    388       1.2325      2.00000
    389       1.2457      2.00000
    390       1.2614      2.00000
    391       1.2658      2.00000
    392       1.2767      2.00000
    393       1.2917      2.00000
    394       1.3068      2.00000
    395       1.3140      2.00000
    396       1.3204      2.00000
    397       1.3435      2.00000
    398       1.3469      2.00000
    399       1.3545      2.00000
    400       1.3693      2.00000
    401       1.3777      2.00000
    402       1.3840      2.00000
    403       1.4073      2.00000
    404       1.4161      2.00000
    405       1.4354      2.00000
    406       1.4425      2.00000
    407       1.4682      2.00000
    408       1.4744      2.00000
    409       1.4832      2.00000
    410       1.4920      2.00000
    411       1.5039      2.00000
    412       1.5194      2.00000
    413       1.5397      2.00000
    414       1.5457      2.00000
    415       1.5552      2.00000
    416       1.5636      2.00000
    417       1.5772      2.00000
    418       1.5811      2.00000
    419       1.5871      2.00000
    420       1.6002      2.00000
    421       1.6140      2.00000
    422       1.6333      2.00000
    423       1.6355      2.00000
    424       1.6718      2.00000
    425       1.6738      2.00000
    426       1.7347      2.00000
    427       1.7660      2.00000
    428       1.7756      2.00000
    429       1.7914      2.00000
    430       1.7966      2.00000
    431       1.8057      2.00000
    432       1.8214      2.00000
    433       7.6679      0.00000
    434       8.0945      0.00000
    435       8.1079      0.00000
    436       8.1518      0.00000
    437       8.2610      0.00000
    438       8.4187      0.00000
    439       8.4352      0.00000
    440       8.4510      0.00000
    441       8.4661      0.00000
    442       8.4899      0.00000
    443       8.5139      0.00000
    444       8.5601      0.00000
    445       8.5677      0.00000
    446       8.6118      0.00000
    447       8.6301      0.00000
    448       8.6549      0.00000
    449       8.6999      0.00000
    450       8.7496      0.00000
    451       8.7742      0.00000
    452       8.7853      0.00000
    453       8.8136      0.00000
    454       8.8460      0.00000
    455       8.8688      0.00000
    456       8.8720      0.00000
    457       8.8801      0.00000
    458       8.9008      0.00000
    459       8.9147      0.00000
    460       8.9431      0.00000
    461       8.9492      0.00000
    462       8.9812      0.00000
    463       8.9891      0.00000
    464       8.9933      0.00000
    465       9.0086      0.00000
    466       9.0545      0.00000
    467       9.0753      0.00000
    468       9.0918      0.00000
    469       9.1269      0.00000
    470       9.1365      0.00000
    471       9.1415      0.00000
    472       9.1555      0.00000
    473       9.1679      0.00000
    474       9.1974      0.00000
    475       9.2189      0.00000
    476       9.2268      0.00000
    477       9.2420      0.00000
    478       9.2542      0.00000
    479       9.2677      0.00000
    480       9.2764      0.00000
    481       9.3111      0.00000
    482       9.3186      0.00000
    483       9.3306      0.00000
    484       9.3455      0.00000
    485       9.3481      0.00000
    486       9.3575      0.00000
    487       9.3691      0.00000
    488       9.3769      0.00000
    489       9.3838      0.00000
    490       9.3946      0.00000
    491       9.4076      0.00000
    492       9.4155      0.00000
    493       9.4157      0.00000
    494       9.4317      0.00000
    495       9.4420      0.00000
    496       9.4467      0.00000
    497       9.4606      0.00000
    498       9.4668      0.00000
    499       9.4747      0.00000
    500       9.4830      0.00000
    501       9.4946      0.00000
    502       9.5142      0.00000
    503       9.5214      0.00000
    504       9.5349      0.00000
    505       9.5599      0.00000
    506       9.5895      0.00000
    507       9.5939      0.00000
    508       9.5986      0.00000
    509       9.6443      0.00000
    510       9.6464      0.00000
    511       9.6691      0.00000
    512       9.6799      0.00000
    513       9.7038      0.00000
    514       9.7222      0.00000
    515       9.7358      0.00000
    516       9.7494      0.00000
    517       9.7560      0.00000
    518       9.7989      0.00000
    519       9.8078      0.00000
    520       9.8310      0.00000
    521       9.8360      0.00000
    522       9.8671      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0859      2.00000
      2     -36.0648      2.00000
      3     -36.0293      2.00000
      4     -35.9926      2.00000
      5     -35.9871      2.00000
      6     -35.9785      2.00000
      7     -35.9725      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9548      2.00000
     11     -35.9428      2.00000
     12     -35.8998      2.00000
     13     -35.8647      2.00000
     14     -35.8244      2.00000
     15     -35.7972      2.00000
     16     -35.7700      2.00000
     17     -35.7631      2.00000
     18     -35.7497      2.00000
     19     -35.7391      2.00000
     20     -35.7388      2.00000
     21     -35.7362      2.00000
     22     -35.7349      2.00000
     23     -35.7343      2.00000
     24     -35.7307      2.00000
     25     -35.7280      2.00000
     26     -35.7264      2.00000
     27     -35.7255      2.00000
     28     -35.7235      2.00000
     29     -35.7180      2.00000
     30     -35.7161      2.00000
     31     -18.3226      2.00000
     32     -18.3080      2.00000
     33     -18.2984      2.00000
     34     -18.2919      2.00000
     35     -18.2831      2.00000
     36     -18.2765      2.00000
     37     -18.2601      2.00000
     38     -18.2456      2.00000
     39     -18.2273      2.00000
     40     -18.2164      2.00000
     41     -18.2050      2.00000
     42     -18.2038      2.00000
     43     -18.1639      2.00000
     44     -18.1543      2.00000
     45     -18.1343      2.00000
     46     -18.1310      2.00000
     47     -18.1153      2.00000
     48     -18.0334      2.00000
     49     -17.4148      2.00000
     50     -17.4009      2.00000
     51     -17.3703      2.00000
     52     -17.3652      2.00000
     53     -17.3500      2.00000
     54     -17.3468      2.00000
     55     -17.2768      2.00000
     56     -17.2519      2.00000
     57     -17.2447      2.00000
     58     -17.2284      2.00000
     59     -17.2246      2.00000
     60     -17.2176      2.00000
     61     -17.2116      2.00000
     62     -17.2005      2.00000
     63     -17.1945      2.00000
     64     -17.1801      2.00000
     65     -17.1748      2.00000
     66     -17.1634      2.00000
     67     -17.1535      2.00000
     68     -17.1469      2.00000
     69     -17.1391      2.00000
     70     -17.1311      2.00000
     71     -17.1248      2.00000
     72     -17.1193      2.00000
     73     -17.1140      2.00000
     74     -17.1122      2.00000
     75     -17.1044      2.00000
     76     -17.0818      2.00000
     77     -17.0767      2.00000
     78     -17.0608      2.00000
     79     -17.0571      2.00000
     80     -17.0503      2.00000
     81     -17.0451      2.00000
     82     -17.0418      2.00000
     83     -17.0407      2.00000
     84     -17.0363      2.00000
     85     -17.0156      2.00000
     86     -17.0098      2.00000
     87     -17.0040      2.00000
     88     -16.9948      2.00000
     89     -16.9877      2.00000
     90     -16.9760      2.00000
     91     -16.9622      2.00000
     92     -16.9557      2.00000
     93     -16.9475      2.00000
     94     -16.9354      2.00000
     95     -16.9236      2.00000
     96     -16.9192      2.00000
     97     -16.9183      2.00000
     98     -16.9040      2.00000
     99     -16.8993      2.00000
    100     -16.8967      2.00000
    101     -16.8916      2.00000
    102     -16.8874      2.00000
    103     -16.8861      2.00000
    104     -16.8770      2.00000
    105     -16.8700      2.00000
    106     -16.8675      2.00000
    107     -16.8615      2.00000
    108     -16.8583      2.00000
    109     -16.8550      2.00000
    110     -16.8526      2.00000
    111     -16.8481      2.00000
    112     -16.8402      2.00000
    113     -16.8369      2.00000
    114     -16.8307      2.00000
    115     -16.8177      2.00000
    116     -16.8050      2.00000
    117     -16.8011      2.00000
    118     -16.7983      2.00000
    119     -16.7928      2.00000
    120     -16.7863      2.00000
    121     -16.7804      2.00000
    122     -16.7638      2.00000
    123     -16.7307      2.00000
    124     -16.7242      2.00000
    125     -16.7178      2.00000
    126     -16.7115      2.00000
    127     -16.6880      2.00000
    128     -16.6779      2.00000
    129     -16.6630      2.00000
    130     -16.6565      2.00000
    131     -16.6434      2.00000
    132     -16.6368      2.00000
    133     -16.6253      2.00000
    134     -16.6251      2.00000
    135     -16.6216      2.00000
    136     -16.6175      2.00000
    137     -16.6030      2.00000
    138     -16.5989      2.00000
    139     -15.5219      2.00000
    140     -15.4877      2.00000
    141     -15.4304      2.00000
    142     -15.4266      2.00000
    143     -15.4224      2.00000
    144     -15.4191      2.00000
    145     -15.3908      2.00000
    146     -15.3817      2.00000
    147     -15.3648      2.00000
    148     -15.3493      2.00000
    149     -15.3460      2.00000
    150     -15.3365      2.00000
    151     -15.3342      2.00000
    152     -15.3288      2.00000
    153     -15.3177      2.00000
    154     -15.3106      2.00000
    155     -15.3067      2.00000
    156     -15.2980      2.00000
    157     -15.2699      2.00000
    158     -15.2609      2.00000
    159     -15.2507      2.00000
    160     -15.2423      2.00000
    161     -15.2214      2.00000
    162     -15.2144      2.00000
    163     -15.2098      2.00000
    164     -15.2073      2.00000
    165     -15.2014      2.00000
    166     -15.1951      2.00000
    167     -15.1708      2.00000
    168     -15.1673      2.00000
    169     -15.1648      2.00000
    170     -15.1561      2.00000
    171     -15.1385      2.00000
    172     -15.1319      2.00000
    173     -15.1181      2.00000
    174     -15.1112      2.00000
    175     -15.1044      2.00000
    176     -15.0918      2.00000
    177     -15.0820      2.00000
    178     -15.0796      2.00000
    179     -15.0767      2.00000
    180     -15.0674      2.00000
    181     -15.0667      2.00000
    182     -15.0599      2.00000
    183     -15.0535      2.00000
    184     -15.0508      2.00000
    185     -15.0484      2.00000
    186     -15.0421      2.00000
    187     -15.0322      2.00000
    188     -15.0015      2.00000
    189     -14.9969      2.00000
    190     -14.9732      2.00000
    191     -14.9618      2.00000
    192     -14.9511      2.00000
    193     -14.9050      2.00000
    194     -14.7877      2.00000
    195     -14.7790      2.00000
    196     -14.6695      2.00000
    197     -14.6369      2.00000
    198     -14.5898      2.00000
    199      -5.1991      2.00000
    200      -5.1218      2.00000
    201      -5.0859      2.00000
    202      -5.0813      2.00000
    203      -5.0029      2.00000
    204      -4.9977      2.00000
    205      -4.9939      2.00000
    206      -4.9372      2.00000
    207      -4.9243      2.00000
    208      -4.9226      2.00000
    209      -4.9156      2.00000
    210      -4.9042      2.00000
    211      -4.8509      2.00000
    212      -4.8446      2.00000
    213      -4.8234      2.00000
    214      -4.7887      2.00000
    215      -4.7873      2.00000
    216      -4.7377      2.00000
    217      -3.3015      2.00000
    218      -3.2755      2.00000
    219      -3.2438      2.00000
    220      -3.2114      2.00000
    221      -3.2096      2.00000
    222      -3.1929      2.00000
    223      -3.1870      2.00000
    224      -3.0223      2.00000
    225      -3.0043      2.00000
    226      -2.9867      2.00000
    227      -2.9702      2.00000
    228      -2.9655      2.00000
    229      -2.9519      2.00000
    230      -2.9388      2.00000
    231      -2.8881      2.00000
    232      -2.8798      2.00000
    233      -2.8751      2.00000
    234      -2.8658      2.00000
    235      -2.8617      2.00000
    236      -2.8547      2.00000
    237      -2.8404      2.00000
    238      -2.8260      2.00000
    239      -2.8069      2.00000
    240      -2.8040      2.00000
    241      -2.7971      2.00000
    242      -2.7879      2.00000
    243      -2.7254      2.00000
    244      -2.6893      2.00000
    245      -2.6620      2.00000
    246      -2.6414      2.00000
    247      -2.6340      2.00000
    248      -2.6233      2.00000
    249      -2.6148      2.00000
    250      -2.6102      2.00000
    251      -2.5913      2.00000
    252      -2.5855      2.00000
    253      -2.5473      2.00000
    254      -2.5333      2.00000
    255      -2.4940      2.00000
    256      -2.4822      2.00000
    257      -2.4609      2.00000
    258      -2.4543      2.00000
    259      -2.4439      2.00000
    260      -2.4350      2.00000
    261      -2.4299      2.00000
    262      -2.4237      2.00000
    263      -2.4057      2.00000
    264      -2.3791      2.00000
    265      -2.3694      2.00000
    266      -2.3499      2.00000
    267      -2.3444      2.00000
    268      -2.3434      2.00000
    269      -2.3252      2.00000
    270      -2.3231      2.00000
    271      -2.2897      2.00000
    272      -2.2813      2.00000
    273      -2.2198      2.00000
    274      -2.0380      2.00000
    275      -1.8969      2.00000
    276      -1.7298      2.00000
    277      -1.0627      2.00000
    278      -1.0038      2.00000
    279      -0.9950      2.00000
    280      -0.9883      2.00000
    281      -0.9733      2.00000
    282      -0.9726      2.00000
    283      -0.9524      2.00000
    284      -0.8486      2.00000
    285      -0.8354      2.00000
    286      -0.8133      2.00000
    287      -0.7990      2.00000
    288      -0.7918      2.00000
    289      -0.7827      2.00000
    290      -0.7778      2.00000
    291      -0.7593      2.00000
    292      -0.6786      2.00000
    293      -0.6714      2.00000
    294      -0.6180      2.00000
    295      -0.6123      2.00000
    296      -0.5976      2.00000
    297      -0.5803      2.00000
    298      -0.5673      2.00000
    299      -0.5633      2.00000
    300      -0.5566      2.00000
    301      -0.5479      2.00000
    302      -0.5404      2.00000
    303      -0.5308      2.00000
    304      -0.4936      2.00000
    305      -0.4919      2.00000
    306      -0.4784      2.00000
    307      -0.4716      2.00000
    308      -0.4653      2.00000
    309      -0.4562      2.00000
    310      -0.4509      2.00000
    311      -0.4357      2.00000
    312      -0.4230      2.00000
    313      -0.4096      2.00000
    314      -0.3982      2.00000
    315      -0.3924      2.00000
    316      -0.3516      2.00000
    317      -0.3463      2.00000
    318      -0.3313      2.00000
    319      -0.3214      2.00000
    320      -0.3131      2.00000
    321      -0.3094      2.00000
    322      -0.2935      2.00000
    323      -0.2727      2.00000
    324      -0.2519      2.00000
    325      -0.2503      2.00000
    326      -0.2449      2.00000
    327      -0.2165      2.00000
    328      -0.1917      2.00000
    329      -0.1897      2.00000
    330      -0.1513      2.00000
    331      -0.1038      2.00000
    332      -0.0888      2.00000
    333      -0.0500      2.00000
    334      -0.0480      2.00000
    335      -0.0422      2.00000
    336      -0.0302      2.00000
    337       0.0367      2.00000
    338       0.0413      2.00000
    339       0.0749      2.00000
    340       0.0908      2.00000
    341       0.1017      2.00000
    342       0.1123      2.00000
    343       0.1474      2.00000
    344       0.1545      2.00000
    345       0.1651      2.00000
    346       0.1727      2.00000
    347       0.1778      2.00000
    348       0.1837      2.00000
    349       0.2126      2.00000
    350       0.2167      2.00000
    351       0.2263      2.00000
    352       0.2350      2.00000
    353       0.2737      2.00000
    354       0.3116      2.00000
    355       0.3155      2.00000
    356       0.3354      2.00000
    357       0.3401      2.00000
    358       0.4192      2.00000
    359       0.4305      2.00000
    360       0.4635      2.00000
    361       0.4834      2.00000
    362       0.4949      2.00000
    363       0.5007      2.00000
    364       0.5097      2.00000
    365       0.5180      2.00000
    366       0.5636      2.00000
    367       0.8733      2.00000
    368       0.9038      2.00000
    369       0.9113      2.00000
    370       0.9204      2.00000
    371       0.9252      2.00000
    372       0.9576      2.00000
    373       0.9972      2.00000
    374       1.0357      2.00000
    375       1.0524      2.00000
    376       1.0879      2.00000
    377       1.1001      2.00000
    378       1.1088      2.00000
    379       1.1241      2.00000
    380       1.1413      2.00000
    381       1.1460      2.00000
    382       1.1638      2.00000
    383       1.1818      2.00000
    384       1.1953      2.00000
    385       1.2007      2.00000
    386       1.2125      2.00000
    387       1.2227      2.00000
    388       1.2319      2.00000
    389       1.2511      2.00000
    390       1.2555      2.00000
    391       1.2628      2.00000
    392       1.2735      2.00000
    393       1.2896      2.00000
    394       1.2922      2.00000
    395       1.3058      2.00000
    396       1.3192      2.00000
    397       1.3356      2.00000
    398       1.3411      2.00000
    399       1.3559      2.00000
    400       1.3615      2.00000
    401       1.3726      2.00000
    402       1.3875      2.00000
    403       1.4061      2.00000
    404       1.4096      2.00000
    405       1.4391      2.00000
    406       1.4456      2.00000
    407       1.4613      2.00000
    408       1.4688      2.00000
    409       1.4822      2.00000
    410       1.4985      2.00000
    411       1.5062      2.00000
    412       1.5173      2.00000
    413       1.5449      2.00000
    414       1.5489      2.00000
    415       1.5620      2.00000
    416       1.5766      2.00000
    417       1.5803      2.00000
    418       1.5849      2.00000
    419       1.5924      2.00000
    420       1.6042      2.00000
    421       1.6108      2.00000
    422       1.6282      2.00000
    423       1.6381      2.00000
    424       1.6679      2.00000
    425       1.6735      2.00000
    426       1.7402      2.00000
    427       1.7688      2.00000
    428       1.7756      2.00000
    429       1.7887      2.00000
    430       1.7991      2.00000
    431       1.8068      2.00000
    432       1.8196      2.00000
    433       7.6577      0.00000
    434       8.0762      0.00000
    435       8.1049      0.00000
    436       8.1602      0.00000
    437       8.2650      0.00000
    438       8.4064      0.00000
    439       8.4350      0.00000
    440       8.4529      0.00000
    441       8.4655      0.00000
    442       8.4834      0.00000
    443       8.5150      0.00000
    444       8.5621      0.00000
    445       8.5676      0.00000
    446       8.6157      0.00000
    447       8.6374      0.00000
    448       8.6526      0.00000
    449       8.7000      0.00000
    450       8.7442      0.00000
    451       8.7774      0.00000
    452       8.7833      0.00000
    453       8.8126      0.00000
    454       8.8330      0.00000
    455       8.8600      0.00000
    456       8.8655      0.00000
    457       8.8831      0.00000
    458       8.9127      0.00000
    459       8.9299      0.00000
    460       8.9381      0.00000
    461       8.9723      0.00000
    462       8.9833      0.00000
    463       8.9877      0.00000
    464       9.0120      0.00000
    465       9.0233      0.00000
    466       9.0558      0.00000
    467       9.0818      0.00000
    468       9.0940      0.00000
    469       9.1242      0.00000
    470       9.1327      0.00000
    471       9.1426      0.00000
    472       9.1627      0.00000
    473       9.1719      0.00000
    474       9.1789      0.00000
    475       9.2073      0.00000
    476       9.2348      0.00000
    477       9.2391      0.00000
    478       9.2519      0.00000
    479       9.2620      0.00000
    480       9.2743      0.00000
    481       9.3011      0.00000
    482       9.3069      0.00000
    483       9.3188      0.00000
    484       9.3349      0.00000
    485       9.3419      0.00000
    486       9.3586      0.00000
    487       9.3594      0.00000
    488       9.3824      0.00000
    489       9.3882      0.00000
    490       9.3973      0.00000
    491       9.4040      0.00000
    492       9.4111      0.00000
    493       9.4275      0.00000
    494       9.4290      0.00000
    495       9.4415      0.00000
    496       9.4509      0.00000
    497       9.4564      0.00000
    498       9.4662      0.00000
    499       9.4827      0.00000
    500       9.4863      0.00000
    501       9.5008      0.00000
    502       9.5162      0.00000
    503       9.5305      0.00000
    504       9.5396      0.00000
    505       9.5567      0.00000
    506       9.5694      0.00000
    507       9.5971      0.00000
    508       9.6169      0.00000
    509       9.6398      0.00000
    510       9.6607      0.00000
    511       9.6756      0.00000
    512       9.6773      0.00000
    513       9.7088      0.00000
    514       9.7241      0.00000
    515       9.7444      0.00000
    516       9.7524      0.00000
    517       9.7666      0.00000
    518       9.7983      0.00000
    519       9.8068      0.00000
    520       9.8259      0.00000
    521       9.8311      0.00000
    522       9.8629      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0859      2.00000
      2     -36.0648      2.00000
      3     -36.0293      2.00000
      4     -35.9926      2.00000
      5     -35.9871      2.00000
      6     -35.9785      2.00000
      7     -35.9725      2.00000
      8     -35.9692      2.00000
      9     -35.9643      2.00000
     10     -35.9548      2.00000
     11     -35.9428      2.00000
     12     -35.8998      2.00000
     13     -35.8647      2.00000
     14     -35.8244      2.00000
     15     -35.7972      2.00000
     16     -35.7700      2.00000
     17     -35.7631      2.00000
     18     -35.7497      2.00000
     19     -35.7391      2.00000
     20     -35.7387      2.00000
     21     -35.7362      2.00000
     22     -35.7349      2.00000
     23     -35.7343      2.00000
     24     -35.7307      2.00000
     25     -35.7280      2.00000
     26     -35.7264      2.00000
     27     -35.7255      2.00000
     28     -35.7235      2.00000
     29     -35.7180      2.00000
     30     -35.7161      2.00000
     31     -18.3296      2.00000
     32     -18.3056      2.00000
     33     -18.3004      2.00000
     34     -18.2904      2.00000
     35     -18.2838      2.00000
     36     -18.2764      2.00000
     37     -18.2394      2.00000
     38     -18.2349      2.00000
     39     -18.2266      2.00000
     40     -18.2230      2.00000
     41     -18.2193      2.00000
     42     -18.2065      2.00000
     43     -18.1701      2.00000
     44     -18.1649      2.00000
     45     -18.1261      2.00000
     46     -18.1246      2.00000
     47     -18.1218      2.00000
     48     -18.0292      2.00000
     49     -17.4182      2.00000
     50     -17.4007      2.00000
     51     -17.3685      2.00000
     52     -17.3663      2.00000
     53     -17.3508      2.00000
     54     -17.3466      2.00000
     55     -17.2570      2.00000
     56     -17.2497      2.00000
     57     -17.2438      2.00000
     58     -17.2252      2.00000
     59     -17.2236      2.00000
     60     -17.2186      2.00000
     61     -17.2107      2.00000
     62     -17.1998      2.00000
     63     -17.1953      2.00000
     64     -17.1790      2.00000
     65     -17.1754      2.00000
     66     -17.1612      2.00000
     67     -17.1543      2.00000
     68     -17.1483      2.00000
     69     -17.1430      2.00000
     70     -17.1377      2.00000
     71     -17.1282      2.00000
     72     -17.1161      2.00000
     73     -17.1155      2.00000
     74     -17.1104      2.00000
     75     -17.1059      2.00000
     76     -17.0864      2.00000
     77     -17.0767      2.00000
     78     -17.0667      2.00000
     79     -17.0573      2.00000
     80     -17.0524      2.00000
     81     -17.0510      2.00000
     82     -17.0477      2.00000
     83     -17.0354      2.00000
     84     -17.0309      2.00000
     85     -17.0189      2.00000
     86     -17.0094      2.00000
     87     -17.0073      2.00000
     88     -16.9932      2.00000
     89     -16.9883      2.00000
     90     -16.9731      2.00000
     91     -16.9577      2.00000
     92     -16.9521      2.00000
     93     -16.9394      2.00000
     94     -16.9388      2.00000
     95     -16.9308      2.00000
     96     -16.9180      2.00000
     97     -16.9109      2.00000
     98     -16.9067      2.00000
     99     -16.9019      2.00000
    100     -16.8962      2.00000
    101     -16.8910      2.00000
    102     -16.8884      2.00000
    103     -16.8853      2.00000
    104     -16.8782      2.00000
    105     -16.8731      2.00000
    106     -16.8719      2.00000
    107     -16.8672      2.00000
    108     -16.8582      2.00000
    109     -16.8551      2.00000
    110     -16.8523      2.00000
    111     -16.8491      2.00000
    112     -16.8420      2.00000
    113     -16.8362      2.00000
    114     -16.8294      2.00000
    115     -16.8205      2.00000
    116     -16.8052      2.00000
    117     -16.8018      2.00000
    118     -16.7927      2.00000
    119     -16.7875      2.00000
    120     -16.7829      2.00000
    121     -16.7788      2.00000
    122     -16.7570      2.00000
    123     -16.7292      2.00000
    124     -16.7271      2.00000
    125     -16.7123      2.00000
    126     -16.7102      2.00000
    127     -16.6928      2.00000
    128     -16.6724      2.00000
    129     -16.6699      2.00000
    130     -16.6607      2.00000
    131     -16.6452      2.00000
    132     -16.6375      2.00000
    133     -16.6269      2.00000
    134     -16.6227      2.00000
    135     -16.6192      2.00000
    136     -16.6191      2.00000
    137     -16.6034      2.00000
    138     -16.5997      2.00000
    139     -15.5216      2.00000
    140     -15.4859      2.00000
    141     -15.4391      2.00000
    142     -15.4270      2.00000
    143     -15.4183      2.00000
    144     -15.4138      2.00000
    145     -15.3921      2.00000
    146     -15.3845      2.00000
    147     -15.3716      2.00000
    148     -15.3555      2.00000
    149     -15.3536      2.00000
    150     -15.3441      2.00000
    151     -15.3373      2.00000
    152     -15.3190      2.00000
    153     -15.3087      2.00000
    154     -15.3082      2.00000
    155     -15.3017      2.00000
    156     -15.2992      2.00000
    157     -15.2628      2.00000
    158     -15.2599      2.00000
    159     -15.2561      2.00000
    160     -15.2452      2.00000
    161     -15.2136      2.00000
    162     -15.2123      2.00000
    163     -15.2098      2.00000
    164     -15.2070      2.00000
    165     -15.2014      2.00000
    166     -15.1956      2.00000
    167     -15.1768      2.00000
    168     -15.1754      2.00000
    169     -15.1689      2.00000
    170     -15.1583      2.00000
    171     -15.1281      2.00000
    172     -15.1270      2.00000
    173     -15.1168      2.00000
    174     -15.1106      2.00000
    175     -15.1043      2.00000
    176     -15.0963      2.00000
    177     -15.0922      2.00000
    178     -15.0838      2.00000
    179     -15.0723      2.00000
    180     -15.0709      2.00000
    181     -15.0657      2.00000
    182     -15.0604      2.00000
    183     -15.0529      2.00000
    184     -15.0473      2.00000
    185     -15.0426      2.00000
    186     -15.0397      2.00000
    187     -15.0372      2.00000
    188     -15.0033      2.00000
    189     -14.9991      2.00000
    190     -14.9744      2.00000
    191     -14.9536      2.00000
    192     -14.9477      2.00000
    193     -14.9053      2.00000
    194     -14.7869      2.00000
    195     -14.7754      2.00000
    196     -14.6692      2.00000
    197     -14.6370      2.00000
    198     -14.5893      2.00000
    199      -5.1945      2.00000
    200      -5.1259      2.00000
    201      -5.0847      2.00000
    202      -5.0796      2.00000
    203      -5.0096      2.00000
    204      -5.0019      2.00000
    205      -4.9956      2.00000
    206      -4.9305      2.00000
    207      -4.9262      2.00000
    208      -4.9208      2.00000
    209      -4.9109      2.00000
    210      -4.9057      2.00000
    211      -4.8560      2.00000
    212      -4.8475      2.00000
    213      -4.8226      2.00000
    214      -4.7880      2.00000
    215      -4.7854      2.00000
    216      -4.7371      2.00000
    217      -3.3418      2.00000
    218      -3.2900      2.00000
    219      -3.2474      2.00000
    220      -3.2199      2.00000
    221      -3.1986      2.00000
    222      -3.1954      2.00000
    223      -3.1706      2.00000
    224      -3.0045      2.00000
    225      -2.9836      2.00000
    226      -2.9743      2.00000
    227      -2.9689      2.00000
    228      -2.9579      2.00000
    229      -2.9551      2.00000
    230      -2.9330      2.00000
    231      -2.8986      2.00000
    232      -2.8919      2.00000
    233      -2.8767      2.00000
    234      -2.8691      2.00000
    235      -2.8620      2.00000
    236      -2.8550      2.00000
    237      -2.8466      2.00000
    238      -2.8261      2.00000
    239      -2.8181      2.00000
    240      -2.8014      2.00000
    241      -2.7943      2.00000
    242      -2.7835      2.00000
    243      -2.7339      2.00000
    244      -2.6845      2.00000
    245      -2.6588      2.00000
    246      -2.6465      2.00000
    247      -2.6404      2.00000
    248      -2.6183      2.00000
    249      -2.6121      2.00000
    250      -2.6065      2.00000
    251      -2.5879      2.00000
    252      -2.5749      2.00000
    253      -2.5620      2.00000
    254      -2.5403      2.00000
    255      -2.4959      2.00000
    256      -2.4804      2.00000
    257      -2.4695      2.00000
    258      -2.4533      2.00000
    259      -2.4455      2.00000
    260      -2.4305      2.00000
    261      -2.4237      2.00000
    262      -2.4178      2.00000
    263      -2.3957      2.00000
    264      -2.3844      2.00000
    265      -2.3689      2.00000
    266      -2.3518      2.00000
    267      -2.3449      2.00000
    268      -2.3310      2.00000
    269      -2.3265      2.00000
    270      -2.3232      2.00000
    271      -2.2820      2.00000
    272      -2.2735      2.00000
    273      -2.2137      2.00000
    274      -2.0411      2.00000
    275      -1.8998      2.00000
    276      -1.7226      2.00000
    277      -1.0617      2.00000
    278      -1.0033      2.00000
    279      -0.9926      2.00000
    280      -0.9830      2.00000
    281      -0.9774      2.00000
    282      -0.9708      2.00000
    283      -0.9534      2.00000
    284      -0.8430      2.00000
    285      -0.8341      2.00000
    286      -0.8227      2.00000
    287      -0.7977      2.00000
    288      -0.7926      2.00000
    289      -0.7776      2.00000
    290      -0.7731      2.00000
    291      -0.7479      2.00000
    292      -0.6908      2.00000
    293      -0.6683      2.00000
    294      -0.6222      2.00000
    295      -0.6135      2.00000
    296      -0.5960      2.00000
    297      -0.5736      2.00000
    298      -0.5704      2.00000
    299      -0.5614      2.00000
    300      -0.5548      2.00000
    301      -0.5504      2.00000
    302      -0.5331      2.00000
    303      -0.5308      2.00000
    304      -0.4942      2.00000
    305      -0.4867      2.00000
    306      -0.4771      2.00000
    307      -0.4732      2.00000
    308      -0.4727      2.00000
    309      -0.4540      2.00000
    310      -0.4451      2.00000
    311      -0.4388      2.00000
    312      -0.4284      2.00000
    313      -0.4084      2.00000
    314      -0.4003      2.00000
    315      -0.3945      2.00000
    316      -0.3508      2.00000
    317      -0.3430      2.00000
    318      -0.3304      2.00000
    319      -0.3222      2.00000
    320      -0.3163      2.00000
    321      -0.3049      2.00000
    322      -0.2994      2.00000
    323      -0.2845      2.00000
    324      -0.2515      2.00000
    325      -0.2472      2.00000
    326      -0.2436      2.00000
    327      -0.2126      2.00000
    328      -0.1985      2.00000
    329      -0.1944      2.00000
    330      -0.1550      2.00000
    331      -0.1024      2.00000
    332      -0.0915      2.00000
    333      -0.0506      2.00000
    334      -0.0463      2.00000
    335      -0.0408      2.00000
    336      -0.0327      2.00000
    337       0.0259      2.00000
    338       0.0519      2.00000
    339       0.0600      2.00000
    340       0.0984      2.00000
    341       0.1100      2.00000
    342       0.1149      2.00000
    343       0.1483      2.00000
    344       0.1537      2.00000
    345       0.1639      2.00000
    346       0.1673      2.00000
    347       0.1755      2.00000
    348       0.1893      2.00000
    349       0.2109      2.00000
    350       0.2145      2.00000
    351       0.2216      2.00000
    352       0.2313      2.00000
    353       0.2694      2.00000
    354       0.3094      2.00000
    355       0.3188      2.00000
    356       0.3356      2.00000
    357       0.3375      2.00000
    358       0.4226      2.00000
    359       0.4295      2.00000
    360       0.4557      2.00000
    361       0.4854      2.00000
    362       0.4879      2.00000
    363       0.5039      2.00000
    364       0.5091      2.00000
    365       0.5193      2.00000
    366       0.5643      2.00000
    367       0.8348      2.00000
    368       0.8826      2.00000
    369       0.9139      2.00000
    370       0.9344      2.00000
    371       0.9438      2.00000
    372       0.9646      2.00000
    373       0.9997      2.00000
    374       1.0421      2.00000
    375       1.0513      2.00000
    376       1.0898      2.00000
    377       1.0933      2.00000
    378       1.1008      2.00000
    379       1.1358      2.00000
    380       1.1402      2.00000
    381       1.1591      2.00000
    382       1.1790      2.00000
    383       1.1820      2.00000
    384       1.1921      2.00000
    385       1.1947      2.00000
    386       1.2073      2.00000
    387       1.2215      2.00000
    388       1.2351      2.00000
    389       1.2434      2.00000
    390       1.2582      2.00000
    391       1.2625      2.00000
    392       1.2705      2.00000
    393       1.2862      2.00000
    394       1.2929      2.00000
    395       1.3017      2.00000
    396       1.3211      2.00000
    397       1.3419      2.00000
    398       1.3470      2.00000
    399       1.3516      2.00000
    400       1.3623      2.00000
    401       1.3803      2.00000
    402       1.3887      2.00000
    403       1.4101      2.00000
    404       1.4160      2.00000
    405       1.4393      2.00000
    406       1.4481      2.00000
    407       1.4677      2.00000
    408       1.4782      2.00000
    409       1.4853      2.00000
    410       1.4908      2.00000
    411       1.5061      2.00000
    412       1.5261      2.00000
    413       1.5387      2.00000
    414       1.5456      2.00000
    415       1.5523      2.00000
    416       1.5649      2.00000
    417       1.5775      2.00000
    418       1.5896      2.00000
    419       1.5928      2.00000
    420       1.6075      2.00000
    421       1.6123      2.00000
    422       1.6276      2.00000
    423       1.6345      2.00000
    424       1.6625      2.00000
    425       1.6716      2.00000
    426       1.7390      2.00000
    427       1.7681      2.00000
    428       1.7750      2.00000
    429       1.7925      2.00000
    430       1.7988      2.00000
    431       1.8014      2.00000
    432       1.8217      2.00000
    433       7.6664      0.00000
    434       8.0879      0.00000
    435       8.1177      0.00000
    436       8.1591      0.00000
    437       8.2609      0.00000
    438       8.4122      0.00000
    439       8.4366      0.00000
    440       8.4624      0.00000
    441       8.4718      0.00000
    442       8.4829      0.00000
    443       8.5070      0.00000
    444       8.5558      0.00000
    445       8.5625      0.00000
    446       8.6086      0.00000
    447       8.6270      0.00000
    448       8.6617      0.00000
    449       8.6704      0.00000
    450       8.7509      0.00000
    451       8.7667      0.00000
    452       8.7965      0.00000
    453       8.8312      0.00000
    454       8.8560      0.00000
    455       8.8701      0.00000
    456       8.8787      0.00000
    457       8.8876      0.00000
    458       8.8993      0.00000
    459       8.9194      0.00000
    460       8.9331      0.00000
    461       8.9484      0.00000
    462       8.9777      0.00000
    463       8.9907      0.00000
    464       8.9945      0.00000
    465       9.0168      0.00000
    466       9.0640      0.00000
    467       9.0761      0.00000
    468       9.0919      0.00000
    469       9.1252      0.00000
    470       9.1327      0.00000
    471       9.1419      0.00000
    472       9.1577      0.00000
    473       9.1741      0.00000
    474       9.1862      0.00000
    475       9.2050      0.00000
    476       9.2183      0.00000
    477       9.2400      0.00000
    478       9.2471      0.00000
    479       9.2677      0.00000
    480       9.2829      0.00000
    481       9.2907      0.00000
    482       9.3130      0.00000
    483       9.3293      0.00000
    484       9.3441      0.00000
    485       9.3540      0.00000
    486       9.3601      0.00000
    487       9.3638      0.00000
    488       9.3797      0.00000
    489       9.3827      0.00000
    490       9.3956      0.00000
    491       9.4104      0.00000
    492       9.4153      0.00000
    493       9.4259      0.00000
    494       9.4359      0.00000
    495       9.4453      0.00000
    496       9.4567      0.00000
    497       9.4609      0.00000
    498       9.4702      0.00000
    499       9.4717      0.00000
    500       9.4838      0.00000
    501       9.4981      0.00000
    502       9.5062      0.00000
    503       9.5110      0.00000
    504       9.5438      0.00000
    505       9.5663      0.00000
    506       9.5751      0.00000
    507       9.5887      0.00000
    508       9.6022      0.00000
    509       9.6409      0.00000
    510       9.6503      0.00000
    511       9.6675      0.00000
    512       9.6924      0.00000
    513       9.7156      0.00000
    514       9.7170      0.00000
    515       9.7412      0.00000
    516       9.7470      0.00000
    517       9.7600      0.00000
    518       9.7847      0.00000
    519       9.8175      0.00000
    520       9.8337      0.00000
    521       9.8391      0.00000
    522       9.8543      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.033   0.085   0.049   0.041  -0.108  -0.062
  0.026  -0.033  -8.569   0.030   0.019  10.311  -0.041  -0.026
 -0.067   0.085   0.030  -8.648  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.588  -0.026   0.065  10.336
 -0.032   0.041  10.311  -0.041  -0.026 -12.258   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.087
  0.049  -0.062  -0.026   0.065  10.336   0.034  -0.087 -12.292
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.096   0.255   0.148  -0.042   0.112   0.065
  0.521   0.137  -0.090   0.239   0.138  -0.023   0.062   0.036
 -0.096  -0.090   2.214  -0.047  -0.038   0.267  -0.043  -0.029
  0.255   0.239  -0.047   2.386   0.103  -0.043   0.385   0.073
  0.148   0.138  -0.038   0.103   2.248  -0.028   0.073   0.294
 -0.042  -0.023   0.267  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.23177-16858.49425-15861.66704    21.45416   -31.16679    41.33406
  Hartree  5620.45051  5605.54649  6058.00434    10.73672   -18.75034     5.53558
  E(xc)   -4053.08364 -4053.23866 -4048.52069     0.06792    -0.02361     0.26830
  Local   -2051.93953 -2014.07165 -3380.63862   -31.17226    49.95748   -30.19227
  n-local -2179.98503 -2180.93793 -2195.74102    -0.12687    -0.30042    -0.73234
  augment  1163.81332  1164.40447  1164.28731    -0.00387     0.03411    -0.98463
  Kinetic 15122.83508 15133.79608 15059.40177    -0.41941     0.28724   -15.28378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.17995   -44.03433   -45.91284     0.53638     0.03767    -0.05507
  in kB     -46.13600   -43.05999   -44.89692     0.52451     0.03683    -0.05385
  external pressure =      -44.70 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
 -----------------------------------------------------------------------------------------------
   0.878E+02 0.410E+01 0.104E+03   -.104E+03 0.634E+01 -.132E+03   0.158E+02 -.104E+02 0.274E+02   -.567E-04 -.736E-05 0.381E-04
   0.809E+02 -.164E+01 0.948E+02   -.956E+02 0.128E+02 -.123E+03   0.147E+02 -.112E+02 0.281E+02   0.151E-03 0.172E-04 -.950E-04
   0.898E+02 0.494E+01 0.111E+03   -.107E+03 0.474E+01 -.139E+03   0.167E+02 -.968E+01 0.273E+02   0.551E-04 -.191E-04 -.570E-04
   -.861E+02 -.432E+01 -.113E+03   0.101E+03 -.633E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   0.707E-04 0.800E-04 0.231E-04
   -.822E+02 0.213E+01 -.942E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.337E-04 -.196E-04 -.588E-04
   -.839E+02 0.254E+00 -.993E+02   0.993E+02 -.112E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.376E-04 -.874E-05 -.103E-03
   -.468E+02 0.775E+02 0.106E+03   0.474E+02 -.975E+02 -.133E+03   -.538E+00 0.200E+02 0.270E+02   0.330E-03 -.183E-03 0.769E-04
   -.388E+02 0.741E+02 0.866E+02   0.364E+02 -.933E+02 -.114E+03   0.238E+01 0.192E+02 0.273E+02   0.468E-04 -.985E-04 0.454E-04
   -.490E+02 0.768E+02 0.110E+03   0.492E+02 -.965E+02 -.138E+03   -.224E+00 0.197E+02 0.271E+02   0.185E-03 -.766E-04 0.288E-04
   0.451E+02 -.784E+02 -.115E+03   -.463E+02 0.987E+02 0.142E+03   0.115E+01 -.202E+02 -.270E+02   0.144E-04 0.579E-04 -.175E-04
   0.391E+02 -.744E+02 -.936E+02   -.369E+02 0.934E+02 0.121E+03   -.220E+01 -.190E+02 -.277E+02   -.434E-04 0.157E-03 -.176E-03
   0.421E+02 -.755E+02 -.952E+02   -.406E+02 0.950E+02 0.122E+03   -.155E+01 -.195E+02 -.271E+02   -.155E-03 0.244E-03 -.179E-03
   -.399E+02 -.792E+02 0.106E+03   0.564E+02 0.893E+02 -.133E+03   -.165E+02 -.102E+02 0.272E+02   -.144E-03 0.595E-03 0.175E-03
   -.433E+02 -.692E+02 0.839E+02   0.608E+02 0.765E+02 -.111E+03   -.175E+02 -.736E+01 0.272E+02   -.487E-04 0.987E-04 0.186E-04
   -.406E+02 -.801E+02 0.111E+03   0.573E+02 0.900E+02 -.138E+03   -.167E+02 -.991E+01 0.272E+02   -.981E-04 0.167E-03 0.547E-05
   0.383E+02 0.797E+02 -.115E+03   -.547E+02 -.903E+02 0.142E+03   0.163E+02 0.106E+02 -.272E+02   0.719E-05 -.150E-03 -.689E-04
   0.429E+02 0.702E+02 -.940E+02   -.601E+02 -.777E+02 0.122E+03   0.173E+02 0.749E+01 -.278E+02   0.446E-04 -.183E-03 -.159E-03
   0.430E+02 0.733E+02 -.945E+02   -.603E+02 -.816E+02 0.122E+03   0.174E+02 0.829E+01 -.272E+02   0.123E-04 -.321E-03 -.202E-03
   -.853E+02 0.215E+01 0.952E+02   0.103E+03 -.117E+02 -.121E+03   -.181E+02 0.956E+01 0.261E+02   0.975E-04 0.105E-03 0.870E-04
   -.106E+03 -.768E+01 0.102E+03   0.125E+03 -.894E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.132E-03 0.357E-04 0.866E-04
   -.976E+02 -.541E+01 0.105E+03   0.116E+03 -.320E+01 -.132E+03   -.187E+02 0.860E+01 0.265E+02   -.783E-04 -.152E-03 -.143E-04
   0.870E+02 -.671E-01 -.104E+03   -.105E+03 0.980E+01 0.130E+03   0.179E+02 -.973E+01 -.264E+02   0.215E-03 0.162E-03 0.118E-03
   0.106E+03 0.838E+01 -.107E+03   -.126E+03 -.268E+00 0.133E+03   0.192E+02 -.812E+01 -.263E+02   -.226E-03 -.225E-03 -.428E-05
   0.909E+02 0.144E+01 -.957E+02   -.108E+03 0.876E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.332E-04 -.639E-05 0.674E-04
   0.430E+02 -.735E+02 0.958E+02   -.425E+02 0.925E+02 -.124E+03   -.585E+00 -.190E+02 0.278E+02   0.397E-04 0.201E-04 -.110E-04
   0.593E+02 -.864E+02 0.104E+03   -.611E+02 0.107E+03 -.130E+03   0.178E+01 -.203E+02 0.266E+02   0.238E-03 -.831E-04 -.523E-04
   0.533E+02 -.804E+02 0.105E+03   -.544E+02 0.100E+03 -.132E+03   0.105E+01 -.199E+02 0.268E+02   0.143E-03 -.605E-04 -.662E-04
   -.452E+02 0.737E+02 -.102E+03   0.449E+02 -.930E+02 0.130E+03   0.198E+00 0.193E+02 -.276E+02   -.288E-03 0.318E-03 0.178E-03
   -.596E+02 0.864E+02 -.106E+03   0.611E+02 -.107E+03 0.133E+03   -.158E+01 0.202E+02 -.266E+02   -.151E-03 0.927E-04 0.138E-03
   -.468E+02 0.765E+02 -.967E+02   0.463E+02 -.961E+02 0.124E+03   0.455E+00 0.196E+02 -.273E+02   -.144E-03 0.137E-03 0.130E-03
   0.429E+02 0.781E+02 0.950E+02   -.603E+02 -.876E+02 -.122E+03   0.174E+02 0.952E+01 0.274E+02   -.525E-05 0.834E-04 -.372E-04
   0.456E+02 0.961E+02 0.104E+03   -.624E+02 -.108E+03 -.130E+03   0.168E+02 0.118E+02 0.264E+02   -.611E-04 0.204E-03 -.300E-04
   0.439E+02 0.877E+02 0.105E+03   -.609E+02 -.988E+02 -.131E+03   0.170E+02 0.111E+02 0.266E+02   -.852E-04 0.184E-03 -.497E-04
   -.425E+02 -.783E+02 -.101E+03   0.599E+02 0.880E+02 0.128E+03   -.174E+02 -.971E+01 -.272E+02   0.518E-04 -.403E-03 0.163E-03
   -.459E+02 -.971E+02 -.106E+03   0.630E+02 0.109E+03 0.132E+03   -.171E+02 -.118E+02 -.264E+02   0.704E-04 -.259E-03 0.193E-03
   -.437E+02 -.795E+02 -.965E+02   0.611E+02 0.890E+02 0.124E+03   -.174E+02 -.946E+01 -.272E+02   0.188E-04 -.210E-03 0.129E-03
   -.615E+02 -.281E+02 0.393E+01   0.869E+02 0.480E+02 -.453E+01   -.254E+02 -.198E+02 0.599E+00   -.579E-04 0.129E-03 0.388E-04
   -.659E+02 -.244E+02 -.952E+00   0.920E+02 0.433E+02 -.387E+00   -.261E+02 -.189E+02 0.134E+01   0.401E-04 -.107E-04 -.651E-05
   -.634E+02 -.254E+02 0.101E+02   0.890E+02 0.448E+02 -.105E+02   -.257E+02 -.194E+02 0.450E+00   -.356E-04 0.338E-04 -.202E-04
   0.585E+02 0.312E+02 -.115E+02   -.838E+02 -.514E+02 0.120E+02   0.252E+02 0.202E+02 -.430E+00   -.141E-04 0.446E-04 0.533E-04
   0.642E+02 0.217E+02 0.118E+01   -.900E+02 -.406E+02 -.236E+00   0.258E+02 0.189E+02 -.947E+00   -.349E-04 0.365E-04 0.141E-04
   0.643E+02 0.262E+02 -.381E+00   -.903E+02 -.455E+02 0.119E+01   0.259E+02 0.194E+02 -.809E+00   -.793E-04 0.877E-04 -.440E-04
   0.562E+02 -.446E+02 -.151E+01   -.860E+02 0.569E+02 0.156E+01   0.298E+02 -.123E+02 -.454E-01   -.195E-04 0.569E-04 0.810E-04
   0.515E+02 -.432E+02 -.929E+01   -.807E+02 0.562E+02 0.867E+01   0.293E+02 -.130E+02 0.627E+00   -.671E-06 -.158E-04 0.136E-03
   0.542E+02 -.428E+02 0.782E+01   -.839E+02 0.554E+02 -.799E+01   0.297E+02 -.126E+02 0.170E+00   -.191E-04 -.657E-04 0.121E-04
   -.560E+02 0.460E+02 -.834E+01   0.860E+02 -.581E+02 0.832E+01   -.300E+02 0.121E+02 0.145E-01   -.267E-04 -.928E-05 -.583E-04
   -.513E+02 0.461E+02 0.468E+01   0.805E+02 -.590E+02 -.412E+01   -.292E+02 0.129E+02 -.571E+00   -.151E-04 -.665E-05 -.166E-03
   -.533E+02 0.412E+02 0.511E+01   0.830E+02 -.539E+02 -.482E+01   -.297E+02 0.127E+02 -.289E+00   -.163E-04 -.115E-03 -.736E-04
   0.552E+01 0.664E+02 0.165E+00   -.173E+01 -.985E+02 -.544E+00   -.379E+01 0.321E+02 0.380E+00   -.226E-04 0.513E-04 0.589E-04
   0.154E+02 0.676E+02 -.801E+01   -.119E+02 -.992E+02 0.757E+01   -.359E+01 0.316E+02 0.446E+00   0.720E-04 0.219E-04 0.532E-04
   0.850E+01 0.671E+02 0.799E+01   -.449E+01 -.991E+02 -.827E+01   -.401E+01 0.320E+02 0.282E+00   0.568E-04 0.313E-04 0.187E-04
   -.367E+01 -.657E+02 -.890E+01   -.844E-01 0.979E+02 0.937E+01   0.375E+01 -.321E+02 -.469E+00   -.138E-03 -.716E-04 0.183E-04
   -.121E+02 -.659E+02 0.399E+01   0.864E+01 0.977E+02 -.323E+01   0.350E+01 -.318E+02 -.759E+00   0.619E-04 0.358E-04 -.179E-04
   -.112E+02 -.682E+02 0.424E+01   0.720E+01 0.100E+03 -.389E+01   0.399E+01 -.319E+02 -.346E+00   0.604E-04 0.114E-04 -.146E-04
   -.872E+02 0.140E+02 -.844E+01   0.116E+03 0.661E+00 0.980E+01   -.285E+02 -.146E+02 -.137E+01   -.449E-04 -.318E-04 -.289E-03
   -.858E+02 0.113E+02 -.209E+02   0.114E+03 0.341E+01 0.237E+02   -.284E+02 -.147E+02 -.277E+01   -.381E-04 -.147E-04 0.217E-03
   -.849E+02 0.120E+02 0.420E+01   0.113E+03 0.296E+01 -.395E+01   -.283E+02 -.149E+02 -.251E+00   -.474E-04 0.372E-04 -.745E-04
   0.894E+02 -.153E+02 0.293E+01   -.118E+03 0.927E+00 -.498E+01   0.287E+02 0.143E+02 0.205E+01   -.112E-04 -.348E-04 0.147E-04
   0.883E+02 -.125E+02 0.148E+02   -.117E+03 -.213E+01 -.171E+02   0.287E+02 0.146E+02 0.227E+01   -.461E-04 0.147E-04 -.616E-04
   0.846E+02 -.109E+02 0.135E+02   -.113E+03 -.411E+01 -.154E+02   0.283E+02 0.150E+02 0.187E+01   -.558E-04 0.145E-04 0.172E-03
   0.345E+02 -.751E+02 0.581E+01   -.617E+02 0.916E+02 -.648E+01   0.273E+02 -.165E+02 0.666E+00   -.130E-04 -.560E-04 -.404E-03
   0.323E+02 -.837E+02 -.129E+02   -.594E+02 0.101E+03 0.146E+02   0.271E+02 -.177E+02 -.167E+01   -.281E-04 0.456E-04 -.266E-04
   0.326E+02 -.791E+02 0.793E+01   -.596E+02 0.961E+02 -.817E+01   0.271E+02 -.170E+02 0.242E+00   -.317E-04 -.555E-04 -.194E-03
   -.350E+02 0.717E+02 -.171E+02   0.623E+02 -.878E+02 0.183E+02   -.273E+02 0.162E+02 -.121E+01   0.141E-04 0.890E-05 0.815E-04
   -.341E+02 0.825E+02 0.115E+02   0.611E+02 -.100E+03 -.133E+02   -.270E+02 0.176E+02 0.186E+01   0.555E-04 0.882E-06 0.173E-03
   -.322E+02 0.810E+02 0.662E+01   0.594E+02 -.983E+02 -.752E+01   -.272E+02 0.173E+02 0.909E+00   -.305E-04 -.353E-05 0.217E-03
   0.478E+02 0.668E+02 -.952E+00   -.486E+02 -.987E+02 0.817E+00   0.765E+00 0.319E+02 0.126E+00   -.485E-04 -.341E-04 -.436E-03
   0.561E+02 0.738E+02 -.152E+02   -.579E+02 -.106E+03 0.172E+02   0.177E+01 0.324E+02 -.196E+01   0.508E-05 0.660E-05 -.101E-03
   0.524E+02 0.677E+02 0.626E+01   -.536E+02 -.997E+02 -.626E+01   0.123E+01 0.319E+02 -.435E-02   0.194E-04 -.114E-04 -.218E-03
   -.437E+02 -.666E+02 -.584E+01   0.441E+02 0.983E+02 0.608E+01   -.428E+00 -.317E+02 -.236E+00   -.187E-04 -.290E-04 0.135E-03
   -.541E+02 -.710E+02 0.124E+02   0.557E+02 0.103E+03 -.144E+02   -.165E+01 -.322E+02 0.206E+01   -.120E-04 -.230E-05 0.129E-03
   -.538E+02 -.704E+02 0.951E+01   0.552E+02 0.103E+03 -.108E+02   -.132E+01 -.322E+02 0.126E+01   0.281E-04 0.398E-04 0.207E-03
   0.131E+02 0.110E+01 0.430E+02   -.222E+02 -.171E+01 -.750E+02   0.911E+01 0.611E+00 0.320E+02   0.211E-03 -.229E-04 0.645E-03
   -.288E+01 -.478E+00 -.510E+02   0.432E+01 0.604E+00 0.829E+02   -.144E+01 -.126E+00 -.319E+02   -.468E-04 0.226E-05 -.283E-05
   -.246E+00 -.997E-01 0.320E+02   0.115E+00 0.146E+00 -.649E+02   0.131E+00 -.468E-01 0.329E+02   0.234E-04 -.156E-04 0.496E-03
   -.299E+02 -.350E+01 -.426E+02   0.478E+02 0.480E+01 0.705E+02   -.180E+02 -.130E+01 -.280E+02   0.172E-03 0.686E-05 0.145E-03
   0.456E-01 0.649E-01 0.465E+02   -.174E+00 -.689E-01 -.789E+02   0.129E+00 0.366E-02 0.324E+02   0.311E-04 -.167E-04 -.508E-03
   0.126E+01 0.159E+00 0.372E+02   -.225E+01 -.234E+00 -.694E+02   0.984E+00 0.753E-01 0.323E+02   0.102E-04 -.113E-04 -.752E-03
   0.101E+03 0.489E+02 0.494E+01   -.993E+02 -.493E+02 -.504E+01   -.202E+01 0.346E+00 0.102E+00   0.142E-03 -.874E-04 0.101E-03
   0.108E+03 0.496E+02 -.244E+02   -.106E+03 -.506E+02 0.243E+02   -.187E+01 0.108E+01 0.314E-01   0.969E-06 -.558E-05 -.315E-04
   0.106E+03 0.495E+02 0.159E+02   -.104E+03 -.501E+02 -.157E+02   -.199E+01 0.616E+00 -.167E+00   0.108E-04 -.541E-04 -.501E-04
   -.956E+02 -.530E+02 -.186E+02   0.936E+02 0.530E+02 0.187E+02   0.200E+01 0.491E-01 -.132E+00   0.572E-04 0.400E-04 0.842E-04
   -.109E+03 -.524E+02 0.207E+02   0.107E+03 0.534E+02 -.206E+02   0.186E+01 -.100E+01 -.144E+00   0.271E-04 -.134E-03 -.123E-05
   -.106E+03 -.478E+02 0.107E+02   0.104E+03 0.486E+02 -.107E+02   0.193E+01 -.789E+00 -.426E-02   -.307E-04 -.449E-04 -.134E-03
   -.864E+02 0.689E+02 0.473E+01   0.860E+02 -.669E+02 -.477E+01   0.412E+00 -.206E+01 0.387E-01   0.121E-04 -.371E-04 0.135E-03
   -.100E+03 0.691E+02 -.284E+02   0.100E+03 -.670E+02 0.283E+02   0.356E-02 -.208E+01 0.994E-01   -.342E-04 0.169E-04 0.173E-03
   -.938E+02 0.684E+02 0.154E+02   0.934E+02 -.663E+02 -.152E+02   0.411E+00 -.205E+01 -.164E+00   0.473E-04 -.585E-05 0.126E-03
   0.875E+02 -.692E+02 -.210E+02   -.869E+02 0.671E+02 0.206E+02   -.652E+00 0.210E+01 0.329E+00   0.768E-04 -.381E-04 -.188E-03
   0.974E+02 -.706E+02 0.219E+02   -.974E+02 0.684E+02 -.218E+02   -.204E-01 0.216E+01 -.164E+00   0.101E-03 0.221E-05 -.145E-03
   0.973E+02 -.674E+02 0.131E+02   -.970E+02 0.654E+02 -.130E+02   -.326E+00 0.201E+01 -.505E-01   0.589E-04 0.683E-04 -.214E-03
   -.989E+01 -.112E+03 0.501E+01   0.849E+01 0.110E+03 -.528E+01   0.140E+01 0.149E+01 0.271E+00   0.845E-04 0.106E-03 0.301E-03
   -.134E+02 -.120E+03 -.265E+02   0.115E+02 0.119E+03 0.264E+02   0.186E+01 0.107E+01 0.131E+00   -.334E-04 0.490E-04 0.221E-03
   -.106E+02 -.117E+03 0.149E+02   0.904E+01 0.116E+03 -.148E+02   0.154E+01 0.142E+01 -.118E+00   -.425E-04 0.179E-04 0.173E-03
   0.722E+01 0.110E+03 -.176E+02   -.592E+01 -.108E+03 0.180E+02   -.130E+01 -.168E+01 -.346E+00   0.836E-04 -.823E-04 -.900E-04
   0.995E+01 0.121E+03 0.217E+02   -.813E+01 -.120E+03 -.215E+02   -.183E+01 -.112E+01 -.181E+00   0.130E-04 0.317E-04 -.128E-03
   0.118E+02 0.116E+03 0.123E+02   -.102E+02 -.115E+03 -.122E+02   -.163E+01 -.127E+01 -.945E-01   -.792E-04 0.212E-04 -.187E-03
   0.123E+02 0.541E+01 -.675E+02   -.119E+02 -.523E+01 0.676E+02   -.319E+00 -.180E+00 -.183E+00   0.860E-04 -.218E-04 0.999E-04
   -.888E+00 0.214E+00 -.336E+02   0.882E+00 -.198E+00 0.340E+02   0.686E-02 -.145E-01 -.455E+00   0.651E-04 0.266E-04 -.104E-03
   -.204E+01 -.605E+00 -.469E+02   0.201E+01 0.675E+00 0.471E+02   0.286E-01 -.697E-01 -.251E+00   0.574E-05 0.124E-03 0.434E-05
   0.314E+01 0.226E+01 0.288E+02   -.310E+01 -.240E+01 -.293E+02   -.399E-01 0.148E+00 0.469E+00   -.139E-03 -.622E-04 0.960E-06
   0.609E+00 -.281E+00 0.644E+02   -.605E+00 0.265E+00 -.645E+02   -.488E-02 0.140E-01 0.120E+00   -.925E-04 0.479E-04 -.209E-03
   -.684E+01 -.444E+01 0.551E+02   0.666E+01 0.433E+01 -.553E+02   0.186E+00 0.101E+00 0.273E+00   -.141E-03 -.182E-03 -.234E-03
   0.408E+01 0.694E+01 -.568E+02   -.400E+01 -.694E+01 0.570E+02   -.840E-01 0.172E-02 -.209E+00   -.883E-04 -.592E-05 -.121E-03
   0.117E+01 0.490E+01 -.505E+02   -.118E+01 -.486E+01 0.505E+02   0.151E-01 -.317E-01 -.235E-01   0.347E-05 0.114E-03 0.123E-03
   -.517E+00 0.121E+01 -.433E+02   0.507E+00 -.116E+01 0.435E+02   0.113E-01 -.438E-01 -.159E+00   0.239E-04 -.658E-05 0.974E-05
   -.670E+01 -.611E+01 0.426E+02   0.653E+01 0.616E+01 -.428E+02   0.171E+00 -.505E-01 0.256E+00   -.133E-03 0.814E-04 0.713E-04
   0.171E+01 -.126E+01 0.467E+02   -.167E+01 0.121E+01 -.467E+02   -.416E-01 0.520E-01 -.399E-01   -.324E-04 -.455E-04 0.163E-03
   -.159E+01 -.286E+01 0.594E+02   0.158E+01 0.285E+01 -.596E+02   0.151E-01 0.138E-01 0.164E+00   -.635E-04 0.231E-04 0.165E-03
   0.844E+01 0.407E+02 -.206E+01   -.936E+01 -.401E+02 0.204E+01   0.920E+00 -.601E+00 0.177E-01   -.792E-04 -.483E-04 0.392E-04
   0.970E+01 0.382E+02 -.841E+01   -.109E+02 -.374E+02 0.830E+01   0.117E+01 -.789E+00 0.107E+00   -.132E-04 0.426E-04 0.457E-04
   0.972E+01 0.410E+02 0.663E+01   -.108E+02 -.403E+02 -.646E+01   0.109E+01 -.676E+00 -.172E+00   -.738E-04 -.164E-04 0.842E-04
   -.727E+01 -.387E+02 -.373E+01   0.809E+01 0.383E+02 0.394E+01   -.822E+00 0.488E+00 -.211E+00   -.927E-04 -.197E-05 -.621E-04
   -.866E+01 -.396E+02 0.632E+01   0.971E+01 0.388E+02 -.619E+01   -.106E+01 0.794E+00 -.134E+00   -.124E-03 -.870E-04 -.107E-04
   -.986E+01 -.397E+02 0.553E+01   0.109E+02 0.390E+02 -.546E+01   -.104E+01 0.677E+00 -.736E-01   -.395E-04 0.450E-04 -.137E-04
   -.384E+02 -.108E+02 0.269E+01   0.384E+02 0.954E+01 -.257E+01   -.593E-02 0.127E+01 -.122E+00   0.843E-05 -.266E-04 0.118E-03
   -.404E+02 -.142E+02 -.849E+01   0.402E+02 0.130E+02 0.839E+01   0.221E+00 0.128E+01 0.979E-01   0.811E-04 -.123E-04 0.214E-03
   -.405E+02 -.115E+02 0.736E+01   0.404E+02 0.102E+02 -.720E+01   0.514E-01 0.131E+01 -.163E+00   0.405E-05 0.132E-04 0.850E-04
   0.363E+02 0.107E+02 -.104E+02   -.364E+02 -.928E+01 0.103E+02   0.110E+00 -.139E+01 0.134E+00   -.268E-04 0.105E-03 -.193E-03
   0.390E+02 0.116E+02 0.546E+01   -.389E+02 -.103E+02 -.531E+01   -.163E+00 -.136E+01 -.153E+00   -.738E-04 -.154E-04 -.182E-03
   0.408E+02 0.131E+02 0.471E+01   -.407E+02 -.119E+02 -.459E+01   -.131E+00 -.118E+01 -.110E+00   0.701E-04 -.907E-05 -.189E-03
   0.309E+02 -.294E+02 0.104E+01   -.298E+02 0.300E+02 -.919E+00   -.116E+01 -.587E+00 -.122E+00   0.341E-04 -.847E-04 -.466E-04
   0.312E+02 -.281E+02 -.101E+02   -.300E+02 0.285E+02 0.100E+02   -.119E+01 -.395E+00 0.546E-01   -.200E-04 0.620E-04 -.427E-04
   0.310E+02 -.291E+02 0.679E+01   -.298E+02 0.297E+02 -.666E+01   -.117E+01 -.608E+00 -.129E+00   0.428E-04 0.339E-04 -.496E-04
   -.294E+02 0.305E+02 -.813E+01   0.283E+02 -.312E+02 0.798E+01   0.115E+01 0.710E+00 0.153E+00   0.406E-04 -.517E-04 0.113E-03
   -.303E+02 0.281E+02 0.595E+01   0.291E+02 -.286E+02 -.579E+01   0.128E+01 0.536E+00 -.167E+00   0.343E-04 0.223E-04 0.136E-03
   -.307E+02 0.289E+02 0.589E+01   0.297E+02 -.293E+02 -.577E+01   0.106E+01 0.453E+00 -.125E+00   0.740E-04 0.440E-04 0.161E-04
   0.278E+02 0.766E+00 0.600E+02   -.321E+02 -.109E+01 -.665E+02   0.426E+01 0.324E+00 0.652E+01   -.102E-04 -.306E-06 -.559E-04
   -.263E+00 -.195E-01 -.697E+02   0.292E+00 0.212E-01 0.776E+02   -.279E-01 -.202E-02 -.789E+01   0.151E-05 0.981E-06 0.577E-04
   -.151E+01 -.801E-01 -.712E+02   0.174E+01 0.921E-01 0.790E+02   -.226E+00 -.125E-01 -.785E+01   0.132E-04 0.124E-05 0.929E-04
   -.154E+02 -.824E+00 -.685E+02   0.175E+02 0.974E+00 0.759E+02   -.216E+01 -.150E+00 -.747E+01   -.666E-05 -.509E-05 -.840E-04
   0.205E+01 0.292E-01 0.677E+02   -.239E+01 -.505E-01 -.755E+02   0.338E+00 0.207E-01 0.784E+01   0.711E-05 -.337E-06 0.675E-05
   -.335E+00 0.607E-01 -.756E+02   0.363E+00 -.723E-01 0.835E+02   -.275E-01 0.118E-01 -.786E+01   0.401E-05 -.266E-05 -.480E-04
 -----------------------------------------------------------------------------------------------
   0.662E+01 0.227E+00 -.519E+02   -.575E-13 -.332E-12 -.213E-12   -.662E+01 -.229E+00 0.519E+02   0.129E-03 0.340E-03 0.113E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93320      0.73148      0.42490        -0.002667     -0.001477      0.001609
      2.97657      0.75020      7.31101         0.003175      0.000163     -0.001515
      2.87317      0.69757     14.27558        -0.000062     -0.000729     -0.000825
      1.83862      7.53327      6.45085         0.000865      0.001374      0.000956
      1.80390      7.51649     13.35881        -0.000213      0.000741      0.000241
      1.84051      7.53109     20.26743         0.002300      0.000502     -0.000599
      7.54929      2.09863      0.47126         0.006869     -0.003630      0.003228
      7.41563      2.18420      7.34745         0.000376     -0.001711      0.000256
      7.52940      2.12038     14.28410         0.004191     -0.002947      0.001376
     -2.79554      6.19342      6.38423         0.000036      0.000669      0.000582
     -2.64328      6.09107     13.35506        -0.001670      0.003348     -0.001389
     -2.66677      6.11298     20.24425        -0.004231      0.003891     -0.001578
      3.94552      5.46445      0.47429        -0.001388      0.010464      0.004393
      3.94404      5.30859      7.35859        -0.000219      0.002184      0.001134
      3.94582      5.45512     14.28639        -0.000551      0.004336      0.001121
      0.84457      2.78827      6.38697        -0.000335     -0.002840     -0.001140
      0.83562      2.93793     13.35290         0.000658     -0.004223     -0.002116
      0.83818      2.91269     20.24066        -0.000558     -0.006404     -0.001886
      2.00510      7.60553      3.95191         0.002977      0.002254      0.001524
      1.99648      7.62832     10.86722         0.002237      0.000710      0.000832
      1.99695      7.62483     17.76978        -0.002712     -0.002804     -0.001403
      2.82342      0.68583      2.92637         0.004555      0.003419      0.002252
      2.74743      0.62684      9.80419        -0.004215     -0.003286     -0.002579
      2.86868      0.70384     16.77876         0.001143      0.000714     -0.000333
     -2.71608      6.11682      3.88249         0.001109     -0.001548      0.000394
     -2.81247      6.17641     10.86067         0.004676     -0.002819     -0.001972
     -2.77229      6.14708     17.74594         0.003728     -0.002507     -0.001971
      7.51385      2.15492      2.97733        -0.006032      0.005082      0.002952
      7.58109      2.10947      9.83922        -0.003168      0.002077      0.000698
      7.49900      2.14172     16.78756        -0.003248      0.003154      0.001251
      0.82622      2.86083      3.88486        -0.000041      0.003047     -0.001111
      0.82554      2.74054     10.85893        -0.001218      0.004144     -0.002864
      0.83387      2.78825     17.74207        -0.001271      0.005178     -0.002375
      3.96000      5.42025      2.97931         0.000163     -0.007927      0.003527
      3.95225      5.50830      9.84953         0.000901     -0.004948      0.001658
      3.96299      5.42605     16.78938        -0.000185     -0.004979      0.001231
     -0.85115      4.03524      1.69108        -0.000840      0.001469      0.000307
     -0.83087      4.02501      8.58196         0.000365     -0.000570     -0.001285
     -0.84715      4.02882     15.52529        -0.000618      0.000934     -0.000299
      5.63633      4.23988      5.16837         0.000093     -0.000128      0.001664
      5.61821      4.24786     12.10669         0.000057      0.001002      0.001416
      5.62966      4.23829     19.01107        -0.001168      0.001410      0.000595
      1.71308      5.51574      1.73058        -0.000470      0.001312      0.003251
      1.71232      5.52324      8.61819         0.000071      0.000020      0.002612
      1.71497      5.52748     15.54334        -0.000376     -0.001022      0.001614
      3.07771      2.77163      5.13460        -0.000010      0.000459     -0.001666
      3.06666      2.73544     12.08658        -0.000230     -0.000372     -0.003871
      3.07453      2.76126     18.98270        -0.000892     -0.001064     -0.002556
     -0.86593      6.98917      1.68934         0.000016     -0.000025      0.001575
     -0.87209      6.98552      8.58468         0.001786     -0.000195     -0.000399
     -0.85832      6.99121     15.52942         0.001032      0.000294      0.000475
      5.66696      1.28913      5.17863        -0.001884     -0.000258     -0.000097
      5.64654      1.28744     12.09997         0.001317      0.000768     -0.000363
      5.64070      1.27972     19.00744         0.001509     -0.000502     -0.001401
      5.03537      1.01796      1.76354         0.000601     -0.000265     -0.005119
      5.01388      1.02255      8.73718        -0.000859      0.000354      0.004142
      5.02521      1.03198     15.53899         0.000267      0.000275     -0.001767
     -0.23833      7.26377      5.07306         0.001540     -0.001944     -0.000138
     -0.25542      7.25708     11.96285         0.000876      0.000643     -0.001116
     -0.23343      7.23785     18.89982        -0.000135      0.000024      0.003611
      6.14853      3.80999      1.67678        -0.000336     -0.000005     -0.009280
      6.15867      3.86479      8.70585         0.000133      0.000850     -0.004015
      6.14862      3.82952     15.51785        -0.000383     -0.000354     -0.005577
     -1.36425      4.47850      5.21009         0.000086     -0.000473      0.002935
     -1.37632      4.42434     11.98457         0.000458     -0.000378      0.005467
     -1.36402      4.42406     18.93543        -0.000576      0.000001      0.006427
      3.17485      3.40780      1.70423        -0.001038      0.000944     -0.008679
      3.13471      3.38894      8.73354        -0.000368     -0.000835     -0.003089
      3.16325      3.40949     15.53118        -0.000096     -0.000332     -0.004400
      1.60224      4.86461      5.17201        -0.000232      0.000175      0.002271
      1.63402      4.86472     11.97214        -0.000375      0.000254      0.002762
      1.63041      4.87855     18.91358        -0.000597     -0.000366      0.005324
      0.04143      0.00045      1.80175         0.001954     -0.000287      0.008122
      4.75235      8.27028      8.21744        -0.001469      0.000219      0.000208
      0.00382     -0.00009     15.71718        -0.000219     -0.000423      0.004306
      4.71032      8.26942      5.03206         0.000954      0.000122      0.002607
      0.00073     -0.00075     12.47184         0.000297     -0.000393     -0.004595
     -4.75564      8.27288     19.27708        -0.000840      0.000181     -0.007413
      1.21024      2.11824      1.66285        -0.000125     -0.002140     -0.000554
      1.16607      2.03517      8.61633        -0.000651     -0.000581     -0.001220
      1.20463      2.08132     15.51287        -0.000125     -0.000711     -0.000404
      3.58434      6.10666      5.21766         0.001053     -0.001221      0.001559
      3.59319      6.23128     12.07651        -0.000326     -0.000666      0.000373
      3.59777      6.20782     18.98658        -0.001315     -0.000845     -0.000380
      2.40350      8.26264      1.70054         0.000644     -0.000568     -0.000046
      7.17902      0.01100      8.63384        -0.001052      0.000885      0.000644
      2.37685      8.26803     15.52120         0.000995      0.000004     -0.000058
      2.36098      0.00983      5.13856         0.002576      0.000176     -0.000584
     -2.41839      8.27143     12.06245         0.001023     -0.000419     -0.002189
     -2.37202      8.26675     18.97144         0.000125      0.000174     -0.000469
      5.99420      6.16006      1.67049        -0.001154      0.001788      0.001140
      5.94498      6.24431      8.62642        -0.000185      0.001132      0.000317
     -3.56865      6.19063     15.51638        -0.000172      0.000156      0.000745
     -1.21501      2.14165      5.20193         0.000006      0.000182      0.000006
     -1.17617      2.04298     12.07182         0.000099     -0.000075     -0.000484
     -1.18241      2.05752     18.97894        -0.001165      0.000952     -0.000686
      0.03503      5.57157      6.88656         0.000781      0.000146      0.000963
      0.00749      5.51890     13.77863         0.001480      0.001466      0.001446
      0.01765      5.52509     20.69494         0.000341      0.001163      0.002484
      4.76980      2.74283      6.91668        -0.001807     -0.001703     -0.000994
      4.76930      2.75102     13.80581        -0.001058     -0.001749     -0.001895
      4.76043      2.72392     20.70847        -0.001125     -0.002831     -0.003257
      4.80450      2.76369      3.45206         0.000411      0.001497     -0.002893
      4.79195      2.77324     10.39970         0.002278      0.004011     -0.001133
      4.79030      2.76376     17.27391         0.001252      0.001263     -0.002389
     -0.02460      5.49883      3.41059        -0.001384     -0.002788      0.001532
     -0.01062      5.50801     10.29800        -0.001576     -0.002176      0.001131
     -0.00805      5.50104     17.21773        -0.000810     -0.000401      0.002192
      3.67591      0.24811      1.70361         0.001151      0.000928     -0.001215
      3.66357      0.24612      8.61041         0.000100     -0.000625      0.000490
      3.67224      0.24873     15.53154         0.000743      0.000133     -0.000048
      1.12218      8.02956      5.16158         0.001516      0.000625     -0.000475
      1.09970      8.02653     12.07124         0.000903      0.000499      0.000566
      1.11497      8.02263     18.98415        -0.000513     -0.000054     -0.000567
      7.51055      3.04323      1.70364        -0.001043      0.000756     -0.002056
      7.50009      3.07027      8.62114        -0.001302      0.000051     -0.001072
      7.50367      3.04994     15.52890         0.000213      0.000167     -0.000005
     -2.73036      5.23801      5.16209        -0.000066     -0.000403      0.000990
     -2.72140      5.21381     12.07636         0.000976      0.000360      0.001981
     -2.71419      5.20777     18.98270        -0.001283      0.000182      0.001725
      3.16467      4.97087      1.72386        -0.000028      0.000927     -0.000527
      3.15066      4.94721      8.64457         0.000176     -0.000647      0.000962
      3.16239      4.97280     15.53912        -0.000371     -0.000619      0.000796
      1.62127      3.30074      5.14325        -0.000026      0.000382     -0.001850
      1.62383      3.30514     12.06591        -0.000258     -0.000228     -0.000319
      1.62929      3.31772     18.96688        -0.000334     -0.000725     -0.000552
      4.17936      8.22962      4.21107        -0.001060     -0.001220      0.004910
     -4.77177      8.27188     13.45043         0.001092     -0.000293     -0.005918
      0.04924      0.00207     20.25688        -0.001609     -0.000484     -0.009586
      0.31121      0.01898      2.74258        -0.002382      0.000312      0.010579
      4.70971      8.26763      7.23760        -0.002349     -0.000580     -0.000217
     -4.76868      8.27085     16.69525         0.001343      0.000244      0.006388
 -----------------------------------------------------------------------------------
    total drift:                                0.000529     -0.002429     -0.005805


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63879380 eV

  energy  without entropy=     -934.63879380  energy(sigma->0) =     -934.63879380
 
 d Force = 0.2512000E-03[ 0.241E-03, 0.262E-03]  d Energy = 0.2511692E-03 0.309E-07
 d Force =-0.2816759E-01[-0.275E-01,-0.289E-01]  d Ewald  =-0.2816999E-01 0.240E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.17995      0.53638     -0.05507
      0.53638    -44.03433      0.03767
     -0.05507      0.03767    -45.91284
  FORCES: max atom, RMS     0.011433    0.004014
  FORCE total and by dimension    0.046119    0.010579
  Stress total and by dimension   79.205697   47.179946
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.410E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  20.5393
 eigenvalue spectrum of G is 20.5393


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


    WAVPRE:  cpu time    0.02: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61314.66 KBytes
  max/ min on nodes  :       5745.62       4783.64

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.26: real time   10.31


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.76
       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    1.84: real time    1.85

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1297320E-02  (-0.1016046E+00)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8604315 magnetization 

 Broyden mixing:
  rms(total) = 0.16858E-01    rms(broyden)= 0.16665E-01
  rms(prec ) = 0.17155E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85478968
  -Hartree energ DENC   =    -17284.05551874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55923233
  PAW double counting   =    101739.43096966  -101735.69771155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66708082
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63749641 eV

  energy without entropy =     -934.63749641  energy(sigma->0) =     -934.63749641


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




----------------------------------------- Iteration   20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2144869E-02  (-0.2359785E-02)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8605460 magnetization 

 Broyden mixing:
  rms(total) = 0.82439E-02    rms(broyden)= 0.82012E-02
  rms(prec ) = 0.86476E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9023
  0.9023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85478968
  -Hartree energ DENC   =    -17284.02416067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55685911
  PAW double counting   =    101739.77732278  -101736.04530577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69696943
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63964128 eV

  energy without entropy =     -934.63964128  energy(sigma->0) =     -934.63964128


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




----------------------------------------- Iteration   20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.41

 eigenvalue-minimisations  :  4931
 total energy-change (2. order) : 0.1513857E-03  (-0.7094715E-04)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8603954 magnetization 

 Broyden mixing:
  rms(total) = 0.53604E-02    rms(broyden)= 0.53560E-02
  rms(prec ) = 0.56521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6619
  1.0309  2.2929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85478968
  -Hartree energ DENC   =    -17284.04928663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55839282
  PAW double counting   =    101739.66330358  -101735.93129470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67321767
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63948990 eV

  energy without entropy =     -934.63948990  energy(sigma->0) =     -934.63948990


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




----------------------------------------- Iteration   20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.31

 eigenvalue-minimisations  :  4305
 total energy-change (2. order) : 0.4441857E-04  (-0.4325119E-04)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8601536 magnetization 

 Broyden mixing:
  rms(total) = 0.15063E-02    rms(broyden)= 0.15034E-02
  rms(prec ) = 0.15884E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3880
  2.2325  0.9658  0.9658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85478968
  -Hartree energ DENC   =    -17284.07630760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55994365
  PAW double counting   =    101739.38387407  -101735.65075873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64880957
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63944548 eV

  energy without entropy =     -934.63944548  energy(sigma->0) =     -934.63944548


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




----------------------------------------- Iteration   20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.11: real time    1.12
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.67

 eigenvalue-minimisations  :  6158
 total energy-change (2. order) : 0.6960909E-05  (-0.3254437E-05)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8601744 magnetization 

 Broyden mixing:
  rms(total) = 0.74742E-03    rms(broyden)= 0.74702E-03
  rms(prec ) = 0.77983E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4003
  2.2829  1.1987  1.1987  0.9208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85478968
  -Hartree energ DENC   =    -17284.06566846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55920730
  PAW double counting   =    101739.34458952  -101735.61108270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65909688
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63943852 eV

  energy without entropy =     -934.63943852  energy(sigma->0) =     -934.63943852


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




----------------------------------------- Iteration   20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.12: real time    0.12
       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    1.52: real time    1.53

 eigenvalue-minimisations  :  5210
 total energy-change (2. order) :-0.5219918E-06  (-0.1257941E-05)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602179 magnetization 

 Broyden mixing:
  rms(total) = 0.30975E-03    rms(broyden)= 0.30953E-03
  rms(prec ) = 0.32263E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5120
  2.5346  1.0055  1.0527  1.4836  1.4836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85478968
  -Hartree energ DENC   =    -17284.06144453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55890603
  PAW double counting   =    101739.28659407  -101735.55263084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66347648
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63943904 eV

  energy without entropy =     -934.63943904  energy(sigma->0) =     -934.63943904


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




----------------------------------------- Iteration   20(   7)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.62: real time    0.62
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  2822
 total energy-change (2. order) :-0.2199959E-06  (-0.2222516E-06)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602179 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85478968
  -Hartree energ DENC   =    -17284.06452796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55911470
  PAW double counting   =    101739.28434235  -101735.55014742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66083363
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63943926 eV

  energy without entropy =     -934.63943926  energy(sigma->0) =     -934.63943926


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




 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 -71.5015       2 -71.4748       3 -71.4854       4 -71.4974       5 -71.4756
       6 -71.4846       7 -71.5194       8 -71.5037       9 -71.4823      10 -71.5365
      11 -71.4694      12 -71.4924      13 -71.5038      14 -71.5271      15 -71.4808
      16 -71.5203      17 -71.4636      18 -71.4990      19 -71.5258      20 -71.4924
      21 -71.4882      22 -71.4937      23 -71.4878      24 -71.4553      25 -71.5120
      26 -71.4877      27 -71.4992      28 -71.4957      29 -71.5025      30 -71.4532
      31 -71.4974      32 -71.4811      33 -71.5048      34 -71.4838      35 -71.5125
      36 -71.4529      37 -71.7350      38 -71.7331      39 -71.7019      40 -71.7546
      41 -71.7305      42 -71.7081      43 -71.7232      44 -71.7501      45 -71.6992
      46 -71.7344      47 -71.7267      48 -71.7155      49 -71.7031      50 -71.7464
      51 -71.6967      52 -71.6940      53 -71.7274      54 -71.7169      55 -71.6982
      56 -71.7078      57 -71.6924      58 -71.6899      59 -71.6952      60 -71.6962
      61 -71.7315      62 -71.7013      63 -71.6923      64 -71.7753      65 -71.6953
      66 -71.6915      67 -71.7170      68 -71.7022      69 -71.6904      70 -71.7519
      71 -71.6889      72 -71.6917      73 -71.2630      74 -71.0249      75 -71.2154
      76 -71.3392      77 -71.0699      78 -71.1171      79 -44.6358      80 -44.6133
      81 -44.6026      82 -44.6967      83 -44.5935      84 -44.6075      85 -44.6762
      86 -44.6002      87 -44.6106      88 -44.7487      89 -44.6127      90 -44.6000
      91 -44.6103      92 -44.6284      93 -44.6033      94 -44.6393      95 -44.5937
      96 -44.6153      97 -44.8508      98 -44.9592      99 -44.9189     100 -44.9794
     101 -44.8265     102 -44.8400     103 -44.8546     104 -44.8431     105 -44.8773
     106 -44.8644     107 -44.8526     108 -44.7777     109 -86.5492     110 -86.5535
     111 -86.5289     112 -86.5552     113 -86.5446     114 -86.5434     115 -86.5655
     116 -86.5540     117 -86.5282     118 -86.5884     119 -86.5411     120 -86.5424
     121 -86.5538     122 -86.5666     123 -86.5281     124 -86.5703     125 -86.5380
     126 -86.5469     127 -36.2382     128 -35.7197     129 -35.7494     130 -36.0857
     131 -35.5839     132 -35.9641
 
 
 
 E-fermi :   2.0485     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0847      2.00000
      2     -36.0648      2.00000
      3     -36.0298      2.00000
      4     -35.9942      2.00000
      5     -35.9857      2.00000
      6     -35.9780      2.00000
      7     -35.9739      2.00000
      8     -35.9689      2.00000
      9     -35.9632      2.00000
     10     -35.9547      2.00000
     11     -35.9424      2.00000
     12     -35.9016      2.00000
     13     -35.8643      2.00000
     14     -35.8242      2.00000
     15     -35.7974      2.00000
     16     -35.7695      2.00000
     17     -35.7628      2.00000
     18     -35.7494      2.00000
     19     -35.7389      2.00000
     20     -35.7386      2.00000
     21     -35.7356      2.00000
     22     -35.7350      2.00000
     23     -35.7339      2.00000
     24     -35.7309      2.00000
     25     -35.7286      2.00000
     26     -35.7270      2.00000
     27     -35.7246      2.00000
     28     -35.7240      2.00000
     29     -35.7174      2.00000
     30     -35.7156      2.00000
     31     -18.3223      2.00000
     32     -18.2990      2.00000
     33     -18.2942      2.00000
     34     -18.2879      2.00000
     35     -18.2714      2.00000
     36     -18.2575      2.00000
     37     -18.2540      2.00000
     38     -18.2499      2.00000
     39     -18.2423      2.00000
     40     -18.2246      2.00000
     41     -18.2168      2.00000
     42     -18.1705      2.00000
     43     -18.1649      2.00000
     44     -18.1596      2.00000
     45     -18.1554      2.00000
     46     -18.1441      2.00000
     47     -18.0729      2.00000
     48     -18.0622      2.00000
     49     -17.5649      2.00000
     50     -17.4485      2.00000
     51     -17.4459      2.00000
     52     -17.3111      2.00000
     53     -17.2901      2.00000
     54     -17.2727      2.00000
     55     -17.2534      2.00000
     56     -17.2501      2.00000
     57     -17.2365      2.00000
     58     -17.2323      2.00000
     59     -17.2257      2.00000
     60     -17.2240      2.00000
     61     -17.2128      2.00000
     62     -17.1867      2.00000
     63     -17.1839      2.00000
     64     -17.1811      2.00000
     65     -17.1786      2.00000
     66     -17.1734      2.00000
     67     -17.1601      2.00000
     68     -17.1435      2.00000
     69     -17.1279      2.00000
     70     -17.1137      2.00000
     71     -17.1097      2.00000
     72     -17.1027      2.00000
     73     -17.0947      2.00000
     74     -17.0855      2.00000
     75     -17.0829      2.00000
     76     -17.0800      2.00000
     77     -17.0752      2.00000
     78     -17.0732      2.00000
     79     -17.0712      2.00000
     80     -17.0574      2.00000
     81     -17.0550      2.00000
     82     -17.0470      2.00000
     83     -17.0406      2.00000
     84     -17.0371      2.00000
     85     -17.0349      2.00000
     86     -17.0292      2.00000
     87     -17.0265      2.00000
     88     -17.0037      2.00000
     89     -16.9898      2.00000
     90     -16.9652      2.00000
     91     -16.9622      2.00000
     92     -16.9544      2.00000
     93     -16.9473      2.00000
     94     -16.9411      2.00000
     95     -16.9350      2.00000
     96     -16.9126      2.00000
     97     -16.9043      2.00000
     98     -16.8991      2.00000
     99     -16.8946      2.00000
    100     -16.8934      2.00000
    101     -16.8893      2.00000
    102     -16.8846      2.00000
    103     -16.8800      2.00000
    104     -16.8753      2.00000
    105     -16.8732      2.00000
    106     -16.8720      2.00000
    107     -16.8688      2.00000
    108     -16.8601      2.00000
    109     -16.8557      2.00000
    110     -16.8538      2.00000
    111     -16.8476      2.00000
    112     -16.8424      2.00000
    113     -16.8376      2.00000
    114     -16.8358      2.00000
    115     -16.8303      2.00000
    116     -16.8095      2.00000
    117     -16.8043      2.00000
    118     -16.7933      2.00000
    119     -16.7875      2.00000
    120     -16.7801      2.00000
    121     -16.7799      2.00000
    122     -16.7380      2.00000
    123     -16.7311      2.00000
    124     -16.7053      2.00000
    125     -16.6941      2.00000
    126     -16.6919      2.00000
    127     -16.6896      2.00000
    128     -16.6882      2.00000
    129     -16.6849      2.00000
    130     -16.6811      2.00000
    131     -16.6462      2.00000
    132     -16.6415      2.00000
    133     -16.6396      2.00000
    134     -16.6314      2.00000
    135     -16.6103      2.00000
    136     -16.6098      2.00000
    137     -16.5994      2.00000
    138     -16.5965      2.00000
    139     -15.5866      2.00000
    140     -15.4464      2.00000
    141     -15.4386      2.00000
    142     -15.4356      2.00000
    143     -15.4258      2.00000
    144     -15.3871      2.00000
    145     -15.3838      2.00000
    146     -15.3785      2.00000
    147     -15.3714      2.00000
    148     -15.3631      2.00000
    149     -15.3537      2.00000
    150     -15.3444      2.00000
    151     -15.3212      2.00000
    152     -15.3177      2.00000
    153     -15.3119      2.00000
    154     -15.3088      2.00000
    155     -15.2623      2.00000
    156     -15.2413      2.00000
    157     -15.2377      2.00000
    158     -15.2351      2.00000
    159     -15.2284      2.00000
    160     -15.2262      2.00000
    161     -15.2196      2.00000
    162     -15.2054      2.00000
    163     -15.2027      2.00000
    164     -15.1917      2.00000
    165     -15.1893      2.00000
    166     -15.1851      2.00000
    167     -15.1815      2.00000
    168     -15.1776      2.00000
    169     -15.1705      2.00000
    170     -15.1679      2.00000
    171     -15.1631      2.00000
    172     -15.1555      2.00000
    173     -15.1435      2.00000
    174     -15.1401      2.00000
    175     -15.1208      2.00000
    176     -15.0947      2.00000
    177     -15.0937      2.00000
    178     -15.0900      2.00000
    179     -15.0877      2.00000
    180     -15.0835      2.00000
    181     -15.0808      2.00000
    182     -15.0562      2.00000
    183     -15.0553      2.00000
    184     -15.0455      2.00000
    185     -15.0406      2.00000
    186     -15.0357      2.00000
    187     -15.0322      2.00000
    188     -15.0163      2.00000
    189     -15.0105      2.00000
    190     -14.9593      2.00000
    191     -14.9505      2.00000
    192     -14.9484      2.00000
    193     -14.9333      2.00000
    194     -14.8040      2.00000
    195     -14.7869      2.00000
    196     -14.6725      2.00000
    197     -14.6397      2.00000
    198     -14.5908      2.00000
    199      -5.3283      2.00000
    200      -5.1807      2.00000
    201      -5.1790      2.00000
    202      -5.0018      2.00000
    203      -4.9980      2.00000
    204      -4.9324      2.00000
    205      -4.9278      2.00000
    206      -4.9117      2.00000
    207      -4.9092      2.00000
    208      -4.9035      2.00000
    209      -4.8961      2.00000
    210      -4.8523      2.00000
    211      -4.8431      2.00000
    212      -4.8290      2.00000
    213      -4.8244      2.00000
    214      -4.8236      2.00000
    215      -4.8128      2.00000
    216      -4.8108      2.00000
    217      -3.2918      2.00000
    218      -3.1304      2.00000
    219      -3.0811      2.00000
    220      -3.0738      2.00000
    221      -3.0409      2.00000
    222      -3.0241      2.00000
    223      -3.0185      2.00000
    224      -3.0149      2.00000
    225      -3.0092      2.00000
    226      -2.9931      2.00000
    227      -2.9895      2.00000
    228      -2.9837      2.00000
    229      -2.9822      2.00000
    230      -2.9787      2.00000
    231      -2.9747      2.00000
    232      -2.9355      2.00000
    233      -2.9314      2.00000
    234      -2.9247      2.00000
    235      -2.8686      2.00000
    236      -2.8600      2.00000
    237      -2.8050      2.00000
    238      -2.7817      2.00000
    239      -2.7735      2.00000
    240      -2.7467      2.00000
    241      -2.7448      2.00000
    242      -2.7262      2.00000
    243      -2.6921      2.00000
    244      -2.6517      2.00000
    245      -2.6446      2.00000
    246      -2.6428      2.00000
    247      -2.6387      2.00000
    248      -2.6285      2.00000
    249      -2.6130      2.00000
    250      -2.6012      2.00000
    251      -2.5735      2.00000
    252      -2.5592      2.00000
    253      -2.5524      2.00000
    254      -2.5478      2.00000
    255      -2.5445      2.00000
    256      -2.5416      2.00000
    257      -2.5043      2.00000
    258      -2.4807      2.00000
    259      -2.4732      2.00000
    260      -2.4672      2.00000
    261      -2.4616      2.00000
    262      -2.4580      2.00000
    263      -2.4424      2.00000
    264      -2.4261      2.00000
    265      -2.4237      2.00000
    266      -2.4198      2.00000
    267      -2.4112      2.00000
    268      -2.4103      2.00000
    269      -2.4043      2.00000
    270      -2.3575      2.00000
    271      -2.3339      2.00000
    272      -2.3298      2.00000
    273      -2.3007      2.00000
    274      -2.0457      2.00000
    275      -1.9033      2.00000
    276      -1.7451      2.00000
    277      -1.1074      2.00000
    278      -1.0914      2.00000
    279      -1.0809      2.00000
    280      -1.0571      2.00000
    281      -1.0449      2.00000
    282      -1.0103      2.00000
    283      -0.8870      2.00000
    284      -0.8735      2.00000
    285      -0.8693      2.00000
    286      -0.8586      2.00000
    287      -0.7943      2.00000
    288      -0.7850      2.00000
    289      -0.7458      2.00000
    290      -0.7360      2.00000
    291      -0.7174      2.00000
    292      -0.6926      2.00000
    293      -0.6869      2.00000
    294      -0.6852      2.00000
    295      -0.6732      2.00000
    296      -0.6658      2.00000
    297      -0.6496      2.00000
    298      -0.6138      2.00000
    299      -0.5307      2.00000
    300      -0.5190      2.00000
    301      -0.5150      2.00000
    302      -0.5052      2.00000
    303      -0.5034      2.00000
    304      -0.4984      2.00000
    305      -0.4942      2.00000
    306      -0.4717      2.00000
    307      -0.4643      2.00000
    308      -0.4616      2.00000
    309      -0.4537      2.00000
    310      -0.4451      2.00000
    311      -0.4357      2.00000
    312      -0.4025      2.00000
    313      -0.3986      2.00000
    314      -0.3898      2.00000
    315      -0.3797      2.00000
    316      -0.3615      2.00000
    317      -0.3522      2.00000
    318      -0.3472      2.00000
    319      -0.3337      2.00000
    320      -0.3246      2.00000
    321      -0.3163      2.00000
    322      -0.2982      2.00000
    323      -0.2956      2.00000
    324      -0.2791      2.00000
    325      -0.2701      2.00000
    326      -0.2622      2.00000
    327      -0.2608      2.00000
    328      -0.2468      2.00000
    329      -0.0619      2.00000
    330      -0.0576      2.00000
    331       0.0081      2.00000
    332       0.0181      2.00000
    333       0.0394      2.00000
    334       0.0435      2.00000
    335       0.0462      2.00000
    336       0.0493      2.00000
    337       0.0519      2.00000
    338       0.0986      2.00000
    339       0.1043      2.00000
    340       0.1170      2.00000
    341       0.1227      2.00000
    342       0.1297      2.00000
    343       0.1381      2.00000
    344       0.1743      2.00000
    345       0.1833      2.00000
    346       0.1891      2.00000
    347       0.1917      2.00000
    348       0.1962      2.00000
    349       0.2041      2.00000
    350       0.2056      2.00000
    351       0.2386      2.00000
    352       0.2450      2.00000
    353       0.2560      2.00000
    354       0.2623      2.00000
    355       0.2762      2.00000
    356       0.2811      2.00000
    357       0.2921      2.00000
    358       0.2959      2.00000
    359       0.3759      2.00000
    360       0.3897      2.00000
    361       0.4079      2.00000
    362       0.4122      2.00000
    363       0.4216      2.00000
    364       0.4565      2.00000
    365       0.4724      2.00000
    366       0.6855      2.00000
    367       0.8725      2.00000
    368       0.8961      2.00000
    369       0.9258      2.00000
    370       0.9448      2.00000
    371       0.9500      2.00000
    372       0.9605      2.00000
    373       0.9810      2.00000
    374       0.9892      2.00000
    375       0.9919      2.00000
    376       0.9964      2.00000
    377       1.0256      2.00000
    378       1.0396      2.00000
    379       1.0644      2.00000
    380       1.1285      2.00000
    381       1.1308      2.00000
    382       1.1895      2.00000
    383       1.1972      2.00000
    384       1.2047      2.00000
    385       1.2418      2.00000
    386       1.2423      2.00000
    387       1.2500      2.00000
    388       1.2529      2.00000
    389       1.2562      2.00000
    390       1.2586      2.00000
    391       1.2667      2.00000
    392       1.2701      2.00000
    393       1.2962      2.00000
    394       1.3008      2.00000
    395       1.3074      2.00000
    396       1.3086      2.00000
    397       1.3205      2.00000
    398       1.3393      2.00000
    399       1.3616      2.00000
    400       1.3764      2.00000
    401       1.3834      2.00000
    402       1.3976      2.00000
    403       1.4082      2.00000
    404       1.4267      2.00000
    405       1.4301      2.00000
    406       1.4430      2.00000
    407       1.4577      2.00000
    408       1.4857      2.00000
    409       1.4904      2.00000
    410       1.5299      2.00000
    411       1.5386      2.00000
    412       1.5397      2.00000
    413       1.5685      2.00000
    414       1.5710      2.00000
    415       1.6323      2.00000
    416       1.6357      2.00000
    417       1.6464      2.00000
    418       1.6536      2.00000
    419       1.6585      2.00000
    420       1.6794      2.00000
    421       1.6875      2.00000
    422       1.6888      2.00000
    423       1.6988      2.00000
    424       1.7086      2.00000
    425       1.7176      2.00000
    426       1.7280      2.00000
    427       1.7365      2.00000
    428       1.7442      2.00000
    429       1.7678      2.00000
    430       1.7831      2.00000
    431       1.8016      2.00000
    432       1.8070      2.00000
    433       7.1152      0.00000
    434       7.7028      0.00000
    435       7.8082      0.00000
    436       8.1711      0.00000
    437       8.3847      0.00000
    438       8.4687      0.00000
    439       8.4945      0.00000
    440       8.5148      0.00000
    441       8.5385      0.00000
    442       8.5621      0.00000
    443       8.5662      0.00000
    444       8.5786      0.00000
    445       8.5860      0.00000
    446       8.6012      0.00000
    447       8.6352      0.00000
    448       8.6472      0.00000
    449       8.6726      0.00000
    450       8.6967      0.00000
    451       8.7209      0.00000
    452       8.7271      0.00000
    453       8.7333      0.00000
    454       8.7407      0.00000
    455       8.7795      0.00000
    456       8.8059      0.00000
    457       8.8881      0.00000
    458       8.9241      0.00000
    459       8.9339      0.00000
    460       8.9834      0.00000
    461       9.0198      0.00000
    462       9.0316      0.00000
    463       9.0350      0.00000
    464       9.0502      0.00000
    465       9.0543      0.00000
    466       9.0638      0.00000
    467       9.0751      0.00000
    468       9.0827      0.00000
    469       9.0905      0.00000
    470       9.1278      0.00000
    471       9.1397      0.00000
    472       9.1599      0.00000
    473       9.1913      0.00000
    474       9.2022      0.00000
    475       9.2186      0.00000
    476       9.2354      0.00000
    477       9.2427      0.00000
    478       9.2450      0.00000
    479       9.2587      0.00000
    480       9.2604      0.00000
    481       9.2649      0.00000
    482       9.2797      0.00000
    483       9.2862      0.00000
    484       9.2967      0.00000
    485       9.3259      0.00000
    486       9.3380      0.00000
    487       9.3572      0.00000
    488       9.3727      0.00000
    489       9.3815      0.00000
    490       9.4676      0.00000
    491       9.4931      0.00000
    492       9.5001      0.00000
    493       9.5091      0.00000
    494       9.5216      0.00000
    495       9.5243      0.00000
    496       9.5363      0.00000
    497       9.5399      0.00000
    498       9.5490      0.00000
    499       9.5553      0.00000
    500       9.5667      0.00000
    501       9.5719      0.00000
    502       9.5789      0.00000
    503       9.5889      0.00000
    504       9.5954      0.00000
    505       9.6101      0.00000
    506       9.6157      0.00000
    507       9.6326      0.00000
    508       9.6470      0.00000
    509       9.6633      0.00000
    510       9.6672      0.00000
    511       9.6748      0.00000
    512       9.6779      0.00000
    513       9.6977      0.00000
    514       9.6982      0.00000
    515       9.7064      0.00000
    516       9.7249      0.00000
    517       9.7372      0.00000
    518       9.7459      0.00000
    519       9.7853      0.00000
    520       9.8006      0.00000
    521       9.8014      0.00000
    522       9.8238      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0847      2.00000
      2     -36.0648      2.00000
      3     -36.0298      2.00000
      4     -35.9941      2.00000
      5     -35.9857      2.00000
      6     -35.9780      2.00000
      7     -35.9739      2.00000
      8     -35.9689      2.00000
      9     -35.9632      2.00000
     10     -35.9547      2.00000
     11     -35.9424      2.00000
     12     -35.9016      2.00000
     13     -35.8643      2.00000
     14     -35.8242      2.00000
     15     -35.7974      2.00000
     16     -35.7695      2.00000
     17     -35.7628      2.00000
     18     -35.7494      2.00000
     19     -35.7389      2.00000
     20     -35.7386      2.00000
     21     -35.7356      2.00000
     22     -35.7350      2.00000
     23     -35.7339      2.00000
     24     -35.7309      2.00000
     25     -35.7286      2.00000
     26     -35.7270      2.00000
     27     -35.7246      2.00000
     28     -35.7240      2.00000
     29     -35.7174      2.00000
     30     -35.7156      2.00000
     31     -18.3185      2.00000
     32     -18.3035      2.00000
     33     -18.2919      2.00000
     34     -18.2897      2.00000
     35     -18.2815      2.00000
     36     -18.2783      2.00000
     37     -18.2581      2.00000
     38     -18.2481      2.00000
     39     -18.2336      2.00000
     40     -18.2264      2.00000
     41     -18.2178      2.00000
     42     -18.2064      2.00000
     43     -18.1645      2.00000
     44     -18.1617      2.00000
     45     -18.1278      2.00000
     46     -18.1227      2.00000
     47     -18.1159      2.00000
     48     -18.0244      2.00000
     49     -17.4188      2.00000
     50     -17.3955      2.00000
     51     -17.3691      2.00000
     52     -17.3656      2.00000
     53     -17.3488      2.00000
     54     -17.3432      2.00000
     55     -17.2807      2.00000
     56     -17.2523      2.00000
     57     -17.2425      2.00000
     58     -17.2270      2.00000
     59     -17.2242      2.00000
     60     -17.2220      2.00000
     61     -17.2101      2.00000
     62     -17.2027      2.00000
     63     -17.1941      2.00000
     64     -17.1808      2.00000
     65     -17.1724      2.00000
     66     -17.1622      2.00000
     67     -17.1557      2.00000
     68     -17.1491      2.00000
     69     -17.1401      2.00000
     70     -17.1310      2.00000
     71     -17.1230      2.00000
     72     -17.1205      2.00000
     73     -17.1112      2.00000
     74     -17.1080      2.00000
     75     -17.1011      2.00000
     76     -17.0900      2.00000
     77     -17.0774      2.00000
     78     -17.0581      2.00000
     79     -17.0556      2.00000
     80     -17.0527      2.00000
     81     -17.0458      2.00000
     82     -17.0428      2.00000
     83     -17.0381      2.00000
     84     -17.0347      2.00000
     85     -17.0183      2.00000
     86     -17.0161      2.00000
     87     -17.0031      2.00000
     88     -16.9947      2.00000
     89     -16.9891      2.00000
     90     -16.9752      2.00000
     91     -16.9636      2.00000
     92     -16.9509      2.00000
     93     -16.9390      2.00000
     94     -16.9362      2.00000
     95     -16.9226      2.00000
     96     -16.9204      2.00000
     97     -16.9145      2.00000
     98     -16.9093      2.00000
     99     -16.9012      2.00000
    100     -16.8965      2.00000
    101     -16.8893      2.00000
    102     -16.8862      2.00000
    103     -16.8856      2.00000
    104     -16.8850      2.00000
    105     -16.8694      2.00000
    106     -16.8670      2.00000
    107     -16.8620      2.00000
    108     -16.8599      2.00000
    109     -16.8586      2.00000
    110     -16.8507      2.00000
    111     -16.8449      2.00000
    112     -16.8415      2.00000
    113     -16.8346      2.00000
    114     -16.8273      2.00000
    115     -16.8242      2.00000
    116     -16.8053      2.00000
    117     -16.7965      2.00000
    118     -16.7940      2.00000
    119     -16.7885      2.00000
    120     -16.7835      2.00000
    121     -16.7818      2.00000
    122     -16.7632      2.00000
    123     -16.7389      2.00000
    124     -16.7305      2.00000
    125     -16.7161      2.00000
    126     -16.7100      2.00000
    127     -16.6881      2.00000
    128     -16.6775      2.00000
    129     -16.6606      2.00000
    130     -16.6579      2.00000
    131     -16.6440      2.00000
    132     -16.6363      2.00000
    133     -16.6263      2.00000
    134     -16.6237      2.00000
    135     -16.6206      2.00000
    136     -16.6183      2.00000
    137     -16.6023      2.00000
    138     -16.6000      2.00000
    139     -15.5170      2.00000
    140     -15.4814      2.00000
    141     -15.4313      2.00000
    142     -15.4255      2.00000
    143     -15.4206      2.00000
    144     -15.4169      2.00000
    145     -15.3853      2.00000
    146     -15.3826      2.00000
    147     -15.3718      2.00000
    148     -15.3532      2.00000
    149     -15.3502      2.00000
    150     -15.3450      2.00000
    151     -15.3419      2.00000
    152     -15.3252      2.00000
    153     -15.3158      2.00000
    154     -15.3108      2.00000
    155     -15.3059      2.00000
    156     -15.3025      2.00000
    157     -15.2612      2.00000
    158     -15.2578      2.00000
    159     -15.2529      2.00000
    160     -15.2509      2.00000
    161     -15.2185      2.00000
    162     -15.2165      2.00000
    163     -15.2093      2.00000
    164     -15.2061      2.00000
    165     -15.2002      2.00000
    166     -15.1943      2.00000
    167     -15.1800      2.00000
    168     -15.1759      2.00000
    169     -15.1667      2.00000
    170     -15.1624      2.00000
    171     -15.1335      2.00000
    172     -15.1238      2.00000
    173     -15.1156      2.00000
    174     -15.1110      2.00000
    175     -15.1051      2.00000
    176     -15.0905      2.00000
    177     -15.0832      2.00000
    178     -15.0786      2.00000
    179     -15.0738      2.00000
    180     -15.0673      2.00000
    181     -15.0653      2.00000
    182     -15.0630      2.00000
    183     -15.0582      2.00000
    184     -15.0492      2.00000
    185     -15.0456      2.00000
    186     -15.0402      2.00000
    187     -15.0367      2.00000
    188     -15.0022      2.00000
    189     -14.9969      2.00000
    190     -14.9729      2.00000
    191     -14.9533      2.00000
    192     -14.9492      2.00000
    193     -14.9041      2.00000
    194     -14.7863      2.00000
    195     -14.7754      2.00000
    196     -14.6722      2.00000
    197     -14.6382      2.00000
    198     -14.5879      2.00000
    199      -5.1920      2.00000
    200      -5.1259      2.00000
    201      -5.0834      2.00000
    202      -5.0758      2.00000
    203      -5.0087      2.00000
    204      -5.0044      2.00000
    205      -4.9964      2.00000
    206      -4.9337      2.00000
    207      -4.9275      2.00000
    208      -4.9227      2.00000
    209      -4.9189      2.00000
    210      -4.9031      2.00000
    211      -4.8456      2.00000
    212      -4.8441      2.00000
    213      -4.8234      2.00000
    214      -4.7905      2.00000
    215      -4.7873      2.00000
    216      -4.7386      2.00000
    217      -3.3129      2.00000
    218      -3.2691      2.00000
    219      -3.2514      2.00000
    220      -3.2212      2.00000
    221      -3.2102      2.00000
    222      -3.1927      2.00000
    223      -3.1896      2.00000
    224      -3.0127      2.00000
    225      -2.9971      2.00000
    226      -2.9825      2.00000
    227      -2.9695      2.00000
    228      -2.9616      2.00000
    229      -2.9519      2.00000
    230      -2.9352      2.00000
    231      -2.8929      2.00000
    232      -2.8851      2.00000
    233      -2.8745      2.00000
    234      -2.8649      2.00000
    235      -2.8621      2.00000
    236      -2.8499      2.00000
    237      -2.8439      2.00000
    238      -2.8216      2.00000
    239      -2.8115      2.00000
    240      -2.8002      2.00000
    241      -2.7914      2.00000
    242      -2.7879      2.00000
    243      -2.7371      2.00000
    244      -2.7187      2.00000
    245      -2.6665      2.00000
    246      -2.6480      2.00000
    247      -2.6408      2.00000
    248      -2.6184      2.00000
    249      -2.6144      2.00000
    250      -2.6128      2.00000
    251      -2.5887      2.00000
    252      -2.5776      2.00000
    253      -2.5598      2.00000
    254      -2.5365      2.00000
    255      -2.4880      2.00000
    256      -2.4704      2.00000
    257      -2.4553      2.00000
    258      -2.4496      2.00000
    259      -2.4443      2.00000
    260      -2.4338      2.00000
    261      -2.4280      2.00000
    262      -2.4176      2.00000
    263      -2.4154      2.00000
    264      -2.3793      2.00000
    265      -2.3706      2.00000
    266      -2.3537      2.00000
    267      -2.3393      2.00000
    268      -2.3350      2.00000
    269      -2.3284      2.00000
    270      -2.3210      2.00000
    271      -2.2822      2.00000
    272      -2.2577      2.00000
    273      -2.2177      2.00000
    274      -2.0458      2.00000
    275      -1.8984      2.00000
    276      -1.7224      2.00000
    277      -1.0570      2.00000
    278      -0.9894      2.00000
    279      -0.9835      2.00000
    280      -0.9822      2.00000
    281      -0.9768      2.00000
    282      -0.9674      2.00000
    283      -0.9484      2.00000
    284      -0.8415      2.00000
    285      -0.8397      2.00000
    286      -0.8243      2.00000
    287      -0.8000      2.00000
    288      -0.7957      2.00000
    289      -0.7888      2.00000
    290      -0.7761      2.00000
    291      -0.7549      2.00000
    292      -0.6707      2.00000
    293      -0.6676      2.00000
    294      -0.6179      2.00000
    295      -0.6135      2.00000
    296      -0.5865      2.00000
    297      -0.5745      2.00000
    298      -0.5717      2.00000
    299      -0.5556      2.00000
    300      -0.5528      2.00000
    301      -0.5523      2.00000
    302      -0.5495      2.00000
    303      -0.5330      2.00000
    304      -0.4938      2.00000
    305      -0.4899      2.00000
    306      -0.4814      2.00000
    307      -0.4741      2.00000
    308      -0.4701      2.00000
    309      -0.4577      2.00000
    310      -0.4503      2.00000
    311      -0.4448      2.00000
    312      -0.4387      2.00000
    313      -0.4061      2.00000
    314      -0.3943      2.00000
    315      -0.3911      2.00000
    316      -0.3541      2.00000
    317      -0.3477      2.00000
    318      -0.3275      2.00000
    319      -0.3236      2.00000
    320      -0.3147      2.00000
    321      -0.3080      2.00000
    322      -0.2964      2.00000
    323      -0.2760      2.00000
    324      -0.2539      2.00000
    325      -0.2483      2.00000
    326      -0.2462      2.00000
    327      -0.2156      2.00000
    328      -0.1952      2.00000
    329      -0.1907      2.00000
    330      -0.1486      2.00000
    331      -0.1061      2.00000
    332      -0.0893      2.00000
    333      -0.0536      2.00000
    334      -0.0515      2.00000
    335      -0.0393      2.00000
    336      -0.0345      2.00000
    337       0.0329      2.00000
    338       0.0485      2.00000
    339       0.0685      2.00000
    340       0.0937      2.00000
    341       0.1044      2.00000
    342       0.1071      2.00000
    343       0.1416      2.00000
    344       0.1455      2.00000
    345       0.1593      2.00000
    346       0.1720      2.00000
    347       0.1745      2.00000
    348       0.1869      2.00000
    349       0.2125      2.00000
    350       0.2174      2.00000
    351       0.2297      2.00000
    352       0.2340      2.00000
    353       0.2790      2.00000
    354       0.3063      2.00000
    355       0.3216      2.00000
    356       0.3299      2.00000
    357       0.3344      2.00000
    358       0.4247      2.00000
    359       0.4321      2.00000
    360       0.4470      2.00000
    361       0.4812      2.00000
    362       0.4873      2.00000
    363       0.5004      2.00000
    364       0.5086      2.00000
    365       0.5191      2.00000
    366       0.5702      2.00000
    367       0.8393      2.00000
    368       0.8862      2.00000
    369       0.9097      2.00000
    370       0.9286      2.00000
    371       0.9447      2.00000
    372       0.9685      2.00000
    373       1.0051      2.00000
    374       1.0340      2.00000
    375       1.0516      2.00000
    376       1.0869      2.00000
    377       1.0953      2.00000
    378       1.0965      2.00000
    379       1.1225      2.00000
    380       1.1406      2.00000
    381       1.1594      2.00000
    382       1.1699      2.00000
    383       1.1833      2.00000
    384       1.1996      2.00000
    385       1.2072      2.00000
    386       1.2103      2.00000
    387       1.2251      2.00000
    388       1.2322      2.00000
    389       1.2455      2.00000
    390       1.2613      2.00000
    391       1.2654      2.00000
    392       1.2762      2.00000
    393       1.2920      2.00000
    394       1.3072      2.00000
    395       1.3136      2.00000
    396       1.3202      2.00000
    397       1.3435      2.00000
    398       1.3467      2.00000
    399       1.3543      2.00000
    400       1.3695      2.00000
    401       1.3776      2.00000
    402       1.3840      2.00000
    403       1.4071      2.00000
    404       1.4160      2.00000
    405       1.4354      2.00000
    406       1.4424      2.00000
    407       1.4684      2.00000
    408       1.4740      2.00000
    409       1.4832      2.00000
    410       1.4918      2.00000
    411       1.5037      2.00000
    412       1.5199      2.00000
    413       1.5398      2.00000
    414       1.5458      2.00000
    415       1.5554      2.00000
    416       1.5634      2.00000
    417       1.5774      2.00000
    418       1.5812      2.00000
    419       1.5871      2.00000
    420       1.6002      2.00000
    421       1.6139      2.00000
    422       1.6333      2.00000
    423       1.6352      2.00000
    424       1.6716      2.00000
    425       1.6737      2.00000
    426       1.7345      2.00000
    427       1.7662      2.00000
    428       1.7757      2.00000
    429       1.7915      2.00000
    430       1.7966      2.00000
    431       1.8057      2.00000
    432       1.8211      2.00000
    433       7.6676      0.00000
    434       8.0946      0.00000
    435       8.1080      0.00000
    436       8.1520      0.00000
    437       8.2611      0.00000
    438       8.4191      0.00000
    439       8.4356      0.00000
    440       8.4506      0.00000
    441       8.4662      0.00000
    442       8.4897      0.00000
    443       8.5144      0.00000
    444       8.5601      0.00000
    445       8.5672      0.00000
    446       8.6121      0.00000
    447       8.6300      0.00000
    448       8.6548      0.00000
    449       8.7005      0.00000
    450       8.7496      0.00000
    451       8.7741      0.00000
    452       8.7852      0.00000
    453       8.8137      0.00000
    454       8.8454      0.00000
    455       8.8688      0.00000
    456       8.8720      0.00000
    457       8.8797      0.00000
    458       8.9008      0.00000
    459       8.9152      0.00000
    460       8.9428      0.00000
    461       8.9495      0.00000
    462       8.9812      0.00000
    463       8.9887      0.00000
    464       8.9930      0.00000
    465       9.0089      0.00000
    466       9.0550      0.00000
    467       9.0754      0.00000
    468       9.0915      0.00000
    469       9.1267      0.00000
    470       9.1367      0.00000
    471       9.1418      0.00000
    472       9.1555      0.00000
    473       9.1680      0.00000
    474       9.1977      0.00000
    475       9.2188      0.00000
    476       9.2274      0.00000
    477       9.2420      0.00000
    478       9.2538      0.00000
    479       9.2675      0.00000
    480       9.2765      0.00000
    481       9.3118      0.00000
    482       9.3188      0.00000
    483       9.3304      0.00000
    484       9.3456      0.00000
    485       9.3482      0.00000
    486       9.3578      0.00000
    487       9.3695      0.00000
    488       9.3770      0.00000
    489       9.3837      0.00000
    490       9.3946      0.00000
    491       9.4075      0.00000
    492       9.4159      0.00000
    493       9.4160      0.00000
    494       9.4319      0.00000
    495       9.4418      0.00000
    496       9.4469      0.00000
    497       9.4605      0.00000
    498       9.4668      0.00000
    499       9.4746      0.00000
    500       9.4827      0.00000
    501       9.4938      0.00000
    502       9.5141      0.00000
    503       9.5215      0.00000
    504       9.5350      0.00000
    505       9.5599      0.00000
    506       9.5896      0.00000
    507       9.5941      0.00000
    508       9.5985      0.00000
    509       9.6443      0.00000
    510       9.6463      0.00000
    511       9.6696      0.00000
    512       9.6796      0.00000
    513       9.7035      0.00000
    514       9.7227      0.00000
    515       9.7359      0.00000
    516       9.7493      0.00000
    517       9.7562      0.00000
    518       9.7989      0.00000
    519       9.8078      0.00000
    520       9.8314      0.00000
    521       9.8364      0.00000
    522       9.8673      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0847      2.00000
      2     -36.0648      2.00000
      3     -36.0298      2.00000
      4     -35.9941      2.00000
      5     -35.9857      2.00000
      6     -35.9780      2.00000
      7     -35.9739      2.00000
      8     -35.9689      2.00000
      9     -35.9632      2.00000
     10     -35.9547      2.00000
     11     -35.9424      2.00000
     12     -35.9016      2.00000
     13     -35.8643      2.00000
     14     -35.8242      2.00000
     15     -35.7974      2.00000
     16     -35.7695      2.00000
     17     -35.7628      2.00000
     18     -35.7494      2.00000
     19     -35.7389      2.00000
     20     -35.7386      2.00000
     21     -35.7356      2.00000
     22     -35.7350      2.00000
     23     -35.7339      2.00000
     24     -35.7309      2.00000
     25     -35.7286      2.00000
     26     -35.7270      2.00000
     27     -35.7246      2.00000
     28     -35.7240      2.00000
     29     -35.7174      2.00000
     30     -35.7156      2.00000
     31     -18.3221      2.00000
     32     -18.3077      2.00000
     33     -18.2984      2.00000
     34     -18.2923      2.00000
     35     -18.2832      2.00000
     36     -18.2766      2.00000
     37     -18.2597      2.00000
     38     -18.2457      2.00000
     39     -18.2276      2.00000
     40     -18.2163      2.00000
     41     -18.2057      2.00000
     42     -18.2037      2.00000
     43     -18.1640      2.00000
     44     -18.1541      2.00000
     45     -18.1343      2.00000
     46     -18.1310      2.00000
     47     -18.1153      2.00000
     48     -18.0334      2.00000
     49     -17.4145      2.00000
     50     -17.4005      2.00000
     51     -17.3703      2.00000
     52     -17.3654      2.00000
     53     -17.3502      2.00000
     54     -17.3467      2.00000
     55     -17.2765      2.00000
     56     -17.2514      2.00000
     57     -17.2445      2.00000
     58     -17.2286      2.00000
     59     -17.2248      2.00000
     60     -17.2173      2.00000
     61     -17.2116      2.00000
     62     -17.2005      2.00000
     63     -17.1945      2.00000
     64     -17.1801      2.00000
     65     -17.1751      2.00000
     66     -17.1635      2.00000
     67     -17.1534      2.00000
     68     -17.1470      2.00000
     69     -17.1391      2.00000
     70     -17.1310      2.00000
     71     -17.1243      2.00000
     72     -17.1193      2.00000
     73     -17.1140      2.00000
     74     -17.1121      2.00000
     75     -17.1044      2.00000
     76     -17.0819      2.00000
     77     -17.0767      2.00000
     78     -17.0608      2.00000
     79     -17.0570      2.00000
     80     -17.0502      2.00000
     81     -17.0450      2.00000
     82     -17.0418      2.00000
     83     -17.0408      2.00000
     84     -17.0365      2.00000
     85     -17.0155      2.00000
     86     -17.0098      2.00000
     87     -17.0039      2.00000
     88     -16.9951      2.00000
     89     -16.9878      2.00000
     90     -16.9762      2.00000
     91     -16.9618      2.00000
     92     -16.9556      2.00000
     93     -16.9475      2.00000
     94     -16.9356      2.00000
     95     -16.9236      2.00000
     96     -16.9190      2.00000
     97     -16.9182      2.00000
     98     -16.9039      2.00000
     99     -16.8992      2.00000
    100     -16.8966      2.00000
    101     -16.8915      2.00000
    102     -16.8874      2.00000
    103     -16.8861      2.00000
    104     -16.8768      2.00000
    105     -16.8698      2.00000
    106     -16.8676      2.00000
    107     -16.8613      2.00000
    108     -16.8582      2.00000
    109     -16.8552      2.00000
    110     -16.8524      2.00000
    111     -16.8479      2.00000
    112     -16.8401      2.00000
    113     -16.8370      2.00000
    114     -16.8305      2.00000
    115     -16.8177      2.00000
    116     -16.8051      2.00000
    117     -16.8009      2.00000
    118     -16.7981      2.00000
    119     -16.7927      2.00000
    120     -16.7863      2.00000
    121     -16.7803      2.00000
    122     -16.7636      2.00000
    123     -16.7305      2.00000
    124     -16.7239      2.00000
    125     -16.7180      2.00000
    126     -16.7112      2.00000
    127     -16.6878      2.00000
    128     -16.6776      2.00000
    129     -16.6628      2.00000
    130     -16.6563      2.00000
    131     -16.6433      2.00000
    132     -16.6371      2.00000
    133     -16.6251      2.00000
    134     -16.6250      2.00000
    135     -16.6218      2.00000
    136     -16.6174      2.00000
    137     -16.6033      2.00000
    138     -16.5990      2.00000
    139     -15.5218      2.00000
    140     -15.4875      2.00000
    141     -15.4303      2.00000
    142     -15.4268      2.00000
    143     -15.4227      2.00000
    144     -15.4190      2.00000
    145     -15.3906      2.00000
    146     -15.3817      2.00000
    147     -15.3645      2.00000
    148     -15.3491      2.00000
    149     -15.3460      2.00000
    150     -15.3370      2.00000
    151     -15.3342      2.00000
    152     -15.3285      2.00000
    153     -15.3177      2.00000
    154     -15.3106      2.00000
    155     -15.3067      2.00000
    156     -15.2983      2.00000
    157     -15.2698      2.00000
    158     -15.2609      2.00000
    159     -15.2509      2.00000
    160     -15.2421      2.00000
    161     -15.2214      2.00000
    162     -15.2144      2.00000
    163     -15.2101      2.00000
    164     -15.2073      2.00000
    165     -15.2014      2.00000
    166     -15.1949      2.00000
    167     -15.1708      2.00000
    168     -15.1672      2.00000
    169     -15.1649      2.00000
    170     -15.1564      2.00000
    171     -15.1383      2.00000
    172     -15.1316      2.00000
    173     -15.1179      2.00000
    174     -15.1115      2.00000
    175     -15.1046      2.00000
    176     -15.0917      2.00000
    177     -15.0819      2.00000
    178     -15.0794      2.00000
    179     -15.0767      2.00000
    180     -15.0673      2.00000
    181     -15.0669      2.00000
    182     -15.0599      2.00000
    183     -15.0536      2.00000
    184     -15.0511      2.00000
    185     -15.0483      2.00000
    186     -15.0423      2.00000
    187     -15.0322      2.00000
    188     -15.0014      2.00000
    189     -14.9971      2.00000
    190     -14.9734      2.00000
    191     -14.9621      2.00000
    192     -14.9511      2.00000
    193     -14.9050      2.00000
    194     -14.7870      2.00000
    195     -14.7782      2.00000
    196     -14.6723      2.00000
    197     -14.6380      2.00000
    198     -14.5881      2.00000
    199      -5.1989      2.00000
    200      -5.1218      2.00000
    201      -5.0859      2.00000
    202      -5.0813      2.00000
    203      -5.0029      2.00000
    204      -4.9979      2.00000
    205      -4.9937      2.00000
    206      -4.9369      2.00000
    207      -4.9242      2.00000
    208      -4.9227      2.00000
    209      -4.9157      2.00000
    210      -4.9043      2.00000
    211      -4.8507      2.00000
    212      -4.8449      2.00000
    213      -4.8238      2.00000
    214      -4.7886      2.00000
    215      -4.7874      2.00000
    216      -4.7380      2.00000
    217      -3.3015      2.00000
    218      -3.2755      2.00000
    219      -3.2438      2.00000
    220      -3.2113      2.00000
    221      -3.2097      2.00000
    222      -3.1931      2.00000
    223      -3.1872      2.00000
    224      -3.0218      2.00000
    225      -3.0041      2.00000
    226      -2.9867      2.00000
    227      -2.9703      2.00000
    228      -2.9654      2.00000
    229      -2.9520      2.00000
    230      -2.9388      2.00000
    231      -2.8878      2.00000
    232      -2.8795      2.00000
    233      -2.8755      2.00000
    234      -2.8658      2.00000
    235      -2.8615      2.00000
    236      -2.8543      2.00000
    237      -2.8405      2.00000
    238      -2.8261      2.00000
    239      -2.8071      2.00000
    240      -2.8040      2.00000
    241      -2.7969      2.00000
    242      -2.7880      2.00000
    243      -2.7254      2.00000
    244      -2.6886      2.00000
    245      -2.6619      2.00000
    246      -2.6413      2.00000
    247      -2.6336      2.00000
    248      -2.6234      2.00000
    249      -2.6151      2.00000
    250      -2.6105      2.00000
    251      -2.5910      2.00000
    252      -2.5855      2.00000
    253      -2.5477      2.00000
    254      -2.5332      2.00000
    255      -2.4939      2.00000
    256      -2.4820      2.00000
    257      -2.4606      2.00000
    258      -2.4544      2.00000
    259      -2.4439      2.00000
    260      -2.4351      2.00000
    261      -2.4298      2.00000
    262      -2.4239      2.00000
    263      -2.4056      2.00000
    264      -2.3786      2.00000
    265      -2.3691      2.00000
    266      -2.3498      2.00000
    267      -2.3443      2.00000
    268      -2.3441      2.00000
    269      -2.3256      2.00000
    270      -2.3234      2.00000
    271      -2.2895      2.00000
    272      -2.2813      2.00000
    273      -2.2197      2.00000
    274      -2.0405      2.00000
    275      -1.8968      2.00000
    276      -1.7314      2.00000
    277      -1.0626      2.00000
    278      -1.0034      2.00000
    279      -0.9950      2.00000
    280      -0.9885      2.00000
    281      -0.9735      2.00000
    282      -0.9727      2.00000
    283      -0.9525      2.00000
    284      -0.8483      2.00000
    285      -0.8354      2.00000
    286      -0.8133      2.00000
    287      -0.7986      2.00000
    288      -0.7924      2.00000
    289      -0.7828      2.00000
    290      -0.7777      2.00000
    291      -0.7594      2.00000
    292      -0.6787      2.00000
    293      -0.6713      2.00000
    294      -0.6180      2.00000
    295      -0.6123      2.00000
    296      -0.5975      2.00000
    297      -0.5804      2.00000
    298      -0.5675      2.00000
    299      -0.5631      2.00000
    300      -0.5567      2.00000
    301      -0.5479      2.00000
    302      -0.5404      2.00000
    303      -0.5308      2.00000
    304      -0.4934      2.00000
    305      -0.4916      2.00000
    306      -0.4781      2.00000
    307      -0.4720      2.00000
    308      -0.4655      2.00000
    309      -0.4563      2.00000
    310      -0.4507      2.00000
    311      -0.4356      2.00000
    312      -0.4228      2.00000
    313      -0.4101      2.00000
    314      -0.3982      2.00000
    315      -0.3924      2.00000
    316      -0.3516      2.00000
    317      -0.3465      2.00000
    318      -0.3313      2.00000
    319      -0.3215      2.00000
    320      -0.3131      2.00000
    321      -0.3095      2.00000
    322      -0.2932      2.00000
    323      -0.2730      2.00000
    324      -0.2520      2.00000
    325      -0.2503      2.00000
    326      -0.2447      2.00000
    327      -0.2165      2.00000
    328      -0.1919      2.00000
    329      -0.1897      2.00000
    330      -0.1514      2.00000
    331      -0.1038      2.00000
    332      -0.0888      2.00000
    333      -0.0501      2.00000
    334      -0.0479      2.00000
    335      -0.0423      2.00000
    336      -0.0302      2.00000
    337       0.0368      2.00000
    338       0.0413      2.00000
    339       0.0748      2.00000
    340       0.0908      2.00000
    341       0.1017      2.00000
    342       0.1123      2.00000
    343       0.1473      2.00000
    344       0.1543      2.00000
    345       0.1652      2.00000
    346       0.1726      2.00000
    347       0.1779      2.00000
    348       0.1837      2.00000
    349       0.2128      2.00000
    350       0.2169      2.00000
    351       0.2263      2.00000
    352       0.2351      2.00000
    353       0.2738      2.00000
    354       0.3113      2.00000
    355       0.3154      2.00000
    356       0.3354      2.00000
    357       0.3402      2.00000
    358       0.4193      2.00000
    359       0.4306      2.00000
    360       0.4633      2.00000
    361       0.4834      2.00000
    362       0.4950      2.00000
    363       0.5004      2.00000
    364       0.5097      2.00000
    365       0.5180      2.00000
    366       0.5634      2.00000
    367       0.8734      2.00000
    368       0.9041      2.00000
    369       0.9108      2.00000
    370       0.9208      2.00000
    371       0.9246      2.00000
    372       0.9574      2.00000
    373       0.9976      2.00000
    374       1.0358      2.00000
    375       1.0525      2.00000
    376       1.0877      2.00000
    377       1.1000      2.00000
    378       1.1089      2.00000
    379       1.1237      2.00000
    380       1.1416      2.00000
    381       1.1459      2.00000
    382       1.1638      2.00000
    383       1.1816      2.00000
    384       1.1951      2.00000
    385       1.2007      2.00000
    386       1.2119      2.00000
    387       1.2227      2.00000
    388       1.2318      2.00000
    389       1.2510      2.00000
    390       1.2555      2.00000
    391       1.2625      2.00000
    392       1.2738      2.00000
    393       1.2898      2.00000
    394       1.2922      2.00000
    395       1.3060      2.00000
    396       1.3190      2.00000
    397       1.3354      2.00000
    398       1.3408      2.00000
    399       1.3559      2.00000
    400       1.3612      2.00000
    401       1.3724      2.00000
    402       1.3874      2.00000
    403       1.4060      2.00000
    404       1.4095      2.00000
    405       1.4390      2.00000
    406       1.4455      2.00000
    407       1.4613      2.00000
    408       1.4689      2.00000
    409       1.4819      2.00000
    410       1.4985      2.00000
    411       1.5061      2.00000
    412       1.5176      2.00000
    413       1.5449      2.00000
    414       1.5488      2.00000
    415       1.5620      2.00000
    416       1.5764      2.00000
    417       1.5803      2.00000
    418       1.5851      2.00000
    419       1.5922      2.00000
    420       1.6042      2.00000
    421       1.6106      2.00000
    422       1.6279      2.00000
    423       1.6378      2.00000
    424       1.6680      2.00000
    425       1.6735      2.00000
    426       1.7402      2.00000
    427       1.7691      2.00000
    428       1.7758      2.00000
    429       1.7888      2.00000
    430       1.7990      2.00000
    431       1.8067      2.00000
    432       1.8192      2.00000
    433       7.6574      0.00000
    434       8.0764      0.00000
    435       8.1050      0.00000
    436       8.1602      0.00000
    437       8.2651      0.00000
    438       8.4064      0.00000
    439       8.4353      0.00000
    440       8.4529      0.00000
    441       8.4657      0.00000
    442       8.4833      0.00000
    443       8.5153      0.00000
    444       8.5620      0.00000
    445       8.5676      0.00000
    446       8.6152      0.00000
    447       8.6376      0.00000
    448       8.6528      0.00000
    449       8.7007      0.00000
    450       8.7438      0.00000
    451       8.7774      0.00000
    452       8.7832      0.00000
    453       8.8127      0.00000
    454       8.8328      0.00000
    455       8.8599      0.00000
    456       8.8649      0.00000
    457       8.8832      0.00000
    458       8.9127      0.00000
    459       8.9298      0.00000
    460       8.9381      0.00000
    461       8.9725      0.00000
    462       8.9834      0.00000
    463       8.9877      0.00000
    464       9.0123      0.00000
    465       9.0238      0.00000
    466       9.0559      0.00000
    467       9.0817      0.00000
    468       9.0940      0.00000
    469       9.1242      0.00000
    470       9.1328      0.00000
    471       9.1425      0.00000
    472       9.1628      0.00000
    473       9.1723      0.00000
    474       9.1789      0.00000
    475       9.2074      0.00000
    476       9.2348      0.00000
    477       9.2391      0.00000
    478       9.2521      0.00000
    479       9.2620      0.00000
    480       9.2742      0.00000
    481       9.3017      0.00000
    482       9.3067      0.00000
    483       9.3190      0.00000
    484       9.3350      0.00000
    485       9.3420      0.00000
    486       9.3586      0.00000
    487       9.3596      0.00000
    488       9.3825      0.00000
    489       9.3882      0.00000
    490       9.3979      0.00000
    491       9.4043      0.00000
    492       9.4118      0.00000
    493       9.4273      0.00000
    494       9.4289      0.00000
    495       9.4413      0.00000
    496       9.4507      0.00000
    497       9.4564      0.00000
    498       9.4657      0.00000
    499       9.4829      0.00000
    500       9.4860      0.00000
    501       9.5002      0.00000
    502       9.5162      0.00000
    503       9.5308      0.00000
    504       9.5394      0.00000
    505       9.5567      0.00000
    506       9.5693      0.00000
    507       9.5969      0.00000
    508       9.6171      0.00000
    509       9.6400      0.00000
    510       9.6608      0.00000
    511       9.6757      0.00000
    512       9.6771      0.00000
    513       9.7088      0.00000
    514       9.7241      0.00000
    515       9.7445      0.00000
    516       9.7522      0.00000
    517       9.7669      0.00000
    518       9.7984      0.00000
    519       9.8068      0.00000
    520       9.8259      0.00000
    521       9.8315      0.00000
    522       9.8633      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0847      2.00000
      2     -36.0648      2.00000
      3     -36.0298      2.00000
      4     -35.9941      2.00000
      5     -35.9857      2.00000
      6     -35.9780      2.00000
      7     -35.9739      2.00000
      8     -35.9689      2.00000
      9     -35.9632      2.00000
     10     -35.9547      2.00000
     11     -35.9424      2.00000
     12     -35.9016      2.00000
     13     -35.8643      2.00000
     14     -35.8242      2.00000
     15     -35.7974      2.00000
     16     -35.7695      2.00000
     17     -35.7628      2.00000
     18     -35.7494      2.00000
     19     -35.7389      2.00000
     20     -35.7386      2.00000
     21     -35.7356      2.00000
     22     -35.7350      2.00000
     23     -35.7339      2.00000
     24     -35.7309      2.00000
     25     -35.7286      2.00000
     26     -35.7270      2.00000
     27     -35.7246      2.00000
     28     -35.7240      2.00000
     29     -35.7174      2.00000
     30     -35.7156      2.00000
     31     -18.3290      2.00000
     32     -18.3054      2.00000
     33     -18.3001      2.00000
     34     -18.2909      2.00000
     35     -18.2839      2.00000
     36     -18.2767      2.00000
     37     -18.2393      2.00000
     38     -18.2349      2.00000
     39     -18.2265      2.00000
     40     -18.2233      2.00000
     41     -18.2193      2.00000
     42     -18.2068      2.00000
     43     -18.1700      2.00000
     44     -18.1646      2.00000
     45     -18.1264      2.00000
     46     -18.1245      2.00000
     47     -18.1219      2.00000
     48     -18.0293      2.00000
     49     -17.4179      2.00000
     50     -17.4004      2.00000
     51     -17.3684      2.00000
     52     -17.3665      2.00000
     53     -17.3509      2.00000
     54     -17.3467      2.00000
     55     -17.2564      2.00000
     56     -17.2493      2.00000
     57     -17.2436      2.00000
     58     -17.2255      2.00000
     59     -17.2235      2.00000
     60     -17.2186      2.00000
     61     -17.2106      2.00000
     62     -17.1998      2.00000
     63     -17.1955      2.00000
     64     -17.1790      2.00000
     65     -17.1756      2.00000
     66     -17.1612      2.00000
     67     -17.1541      2.00000
     68     -17.1483      2.00000
     69     -17.1429      2.00000
     70     -17.1378      2.00000
     71     -17.1281      2.00000
     72     -17.1161      2.00000
     73     -17.1154      2.00000
     74     -17.1104      2.00000
     75     -17.1058      2.00000
     76     -17.0865      2.00000
     77     -17.0767      2.00000
     78     -17.0663      2.00000
     79     -17.0574      2.00000
     80     -17.0524      2.00000
     81     -17.0512      2.00000
     82     -17.0479      2.00000
     83     -17.0357      2.00000
     84     -17.0305      2.00000
     85     -17.0190      2.00000
     86     -17.0093      2.00000
     87     -17.0073      2.00000
     88     -16.9933      2.00000
     89     -16.9886      2.00000
     90     -16.9733      2.00000
     91     -16.9574      2.00000
     92     -16.9519      2.00000
     93     -16.9394      2.00000
     94     -16.9389      2.00000
     95     -16.9305      2.00000
     96     -16.9180      2.00000
     97     -16.9107      2.00000
     98     -16.9066      2.00000
     99     -16.9018      2.00000
    100     -16.8959      2.00000
    101     -16.8910      2.00000
    102     -16.8881      2.00000
    103     -16.8853      2.00000
    104     -16.8781      2.00000
    105     -16.8732      2.00000
    106     -16.8719      2.00000
    107     -16.8672      2.00000
    108     -16.8581      2.00000
    109     -16.8552      2.00000
    110     -16.8524      2.00000
    111     -16.8490      2.00000
    112     -16.8419      2.00000
    113     -16.8364      2.00000
    114     -16.8293      2.00000
    115     -16.8203      2.00000
    116     -16.8054      2.00000
    117     -16.8017      2.00000
    118     -16.7926      2.00000
    119     -16.7874      2.00000
    120     -16.7826      2.00000
    121     -16.7786      2.00000
    122     -16.7567      2.00000
    123     -16.7291      2.00000
    124     -16.7269      2.00000
    125     -16.7123      2.00000
    126     -16.7101      2.00000
    127     -16.6926      2.00000
    128     -16.6721      2.00000
    129     -16.6697      2.00000
    130     -16.6605      2.00000
    131     -16.6450      2.00000
    132     -16.6379      2.00000
    133     -16.6268      2.00000
    134     -16.6231      2.00000
    135     -16.6191      2.00000
    136     -16.6187      2.00000
    137     -16.6037      2.00000
    138     -16.5997      2.00000
    139     -15.5215      2.00000
    140     -15.4857      2.00000
    141     -15.4391      2.00000
    142     -15.4270      2.00000
    143     -15.4183      2.00000
    144     -15.4139      2.00000
    145     -15.3920      2.00000
    146     -15.3845      2.00000
    147     -15.3713      2.00000
    148     -15.3556      2.00000
    149     -15.3536      2.00000
    150     -15.3443      2.00000
    151     -15.3375      2.00000
    152     -15.3190      2.00000
    153     -15.3087      2.00000
    154     -15.3081      2.00000
    155     -15.3017      2.00000
    156     -15.2996      2.00000
    157     -15.2626      2.00000
    158     -15.2598      2.00000
    159     -15.2563      2.00000
    160     -15.2451      2.00000
    161     -15.2138      2.00000
    162     -15.2127      2.00000
    163     -15.2094      2.00000
    164     -15.2072      2.00000
    165     -15.2016      2.00000
    166     -15.1952      2.00000
    167     -15.1769      2.00000
    168     -15.1751      2.00000
    169     -15.1690      2.00000
    170     -15.1586      2.00000
    171     -15.1278      2.00000
    172     -15.1267      2.00000
    173     -15.1170      2.00000
    174     -15.1105      2.00000
    175     -15.1048      2.00000
    176     -15.0962      2.00000
    177     -15.0919      2.00000
    178     -15.0838      2.00000
    179     -15.0722      2.00000
    180     -15.0710      2.00000
    181     -15.0659      2.00000
    182     -15.0604      2.00000
    183     -15.0531      2.00000
    184     -15.0473      2.00000
    185     -15.0426      2.00000
    186     -15.0398      2.00000
    187     -15.0373      2.00000
    188     -15.0031      2.00000
    189     -14.9994      2.00000
    190     -14.9746      2.00000
    191     -14.9536      2.00000
    192     -14.9478      2.00000
    193     -14.9053      2.00000
    194     -14.7863      2.00000
    195     -14.7747      2.00000
    196     -14.6720      2.00000
    197     -14.6381      2.00000
    198     -14.5876      2.00000
    199      -5.1945      2.00000
    200      -5.1258      2.00000
    201      -5.0846      2.00000
    202      -5.0797      2.00000
    203      -5.0096      2.00000
    204      -5.0019      2.00000
    205      -4.9955      2.00000
    206      -4.9306      2.00000
    207      -4.9261      2.00000
    208      -4.9207      2.00000
    209      -4.9111      2.00000
    210      -4.9060      2.00000
    211      -4.8557      2.00000
    212      -4.8477      2.00000
    213      -4.8229      2.00000
    214      -4.7880      2.00000
    215      -4.7854      2.00000
    216      -4.7374      2.00000
    217      -3.3416      2.00000
    218      -3.2899      2.00000
    219      -3.2474      2.00000
    220      -3.2196      2.00000
    221      -3.1988      2.00000
    222      -3.1957      2.00000
    223      -3.1705      2.00000
    224      -3.0042      2.00000
    225      -2.9839      2.00000
    226      -2.9740      2.00000
    227      -2.9693      2.00000
    228      -2.9577      2.00000
    229      -2.9552      2.00000
    230      -2.9327      2.00000
    231      -2.8983      2.00000
    232      -2.8917      2.00000
    233      -2.8766      2.00000
    234      -2.8690      2.00000
    235      -2.8617      2.00000
    236      -2.8548      2.00000
    237      -2.8465      2.00000
    238      -2.8265      2.00000
    239      -2.8185      2.00000
    240      -2.8013      2.00000
    241      -2.7944      2.00000
    242      -2.7836      2.00000
    243      -2.7339      2.00000
    244      -2.6836      2.00000
    245      -2.6587      2.00000
    246      -2.6464      2.00000
    247      -2.6403      2.00000
    248      -2.6185      2.00000
    249      -2.6121      2.00000
    250      -2.6068      2.00000
    251      -2.5876      2.00000
    252      -2.5747      2.00000
    253      -2.5622      2.00000
    254      -2.5405      2.00000
    255      -2.4959      2.00000
    256      -2.4800      2.00000
    257      -2.4691      2.00000
    258      -2.4537      2.00000
    259      -2.4456      2.00000
    260      -2.4306      2.00000
    261      -2.4235      2.00000
    262      -2.4180      2.00000
    263      -2.3956      2.00000
    264      -2.3840      2.00000
    265      -2.3688      2.00000
    266      -2.3521      2.00000
    267      -2.3448      2.00000
    268      -2.3310      2.00000
    269      -2.3268      2.00000
    270      -2.3234      2.00000
    271      -2.2816      2.00000
    272      -2.2735      2.00000
    273      -2.2137      2.00000
    274      -2.0436      2.00000
    275      -1.8998      2.00000
    276      -1.7243      2.00000
    277      -1.0617      2.00000
    278      -1.0030      2.00000
    279      -0.9927      2.00000
    280      -0.9830      2.00000
    281      -0.9775      2.00000
    282      -0.9706      2.00000
    283      -0.9534      2.00000
    284      -0.8429      2.00000
    285      -0.8339      2.00000
    286      -0.8225      2.00000
    287      -0.7977      2.00000
    288      -0.7930      2.00000
    289      -0.7777      2.00000
    290      -0.7731      2.00000
    291      -0.7481      2.00000
    292      -0.6908      2.00000
    293      -0.6686      2.00000
    294      -0.6223      2.00000
    295      -0.6136      2.00000
    296      -0.5959      2.00000
    297      -0.5735      2.00000
    298      -0.5704      2.00000
    299      -0.5615      2.00000
    300      -0.5549      2.00000
    301      -0.5506      2.00000
    302      -0.5331      2.00000
    303      -0.5307      2.00000
    304      -0.4940      2.00000
    305      -0.4866      2.00000
    306      -0.4772      2.00000
    307      -0.4731      2.00000
    308      -0.4726      2.00000
    309      -0.4542      2.00000
    310      -0.4452      2.00000
    311      -0.4387      2.00000
    312      -0.4282      2.00000
    313      -0.4088      2.00000
    314      -0.4002      2.00000
    315      -0.3945      2.00000
    316      -0.3508      2.00000
    317      -0.3431      2.00000
    318      -0.3305      2.00000
    319      -0.3223      2.00000
    320      -0.3163      2.00000
    321      -0.3049      2.00000
    322      -0.2992      2.00000
    323      -0.2846      2.00000
    324      -0.2515      2.00000
    325      -0.2472      2.00000
    326      -0.2437      2.00000
    327      -0.2126      2.00000
    328      -0.1985      2.00000
    329      -0.1943      2.00000
    330      -0.1550      2.00000
    331      -0.1025      2.00000
    332      -0.0915      2.00000
    333      -0.0507      2.00000
    334      -0.0462      2.00000
    335      -0.0406      2.00000
    336      -0.0329      2.00000
    337       0.0260      2.00000
    338       0.0519      2.00000
    339       0.0601      2.00000
    340       0.0983      2.00000
    341       0.1099      2.00000
    342       0.1148      2.00000
    343       0.1482      2.00000
    344       0.1537      2.00000
    345       0.1641      2.00000
    346       0.1673      2.00000
    347       0.1755      2.00000
    348       0.1891      2.00000
    349       0.2107      2.00000
    350       0.2144      2.00000
    351       0.2216      2.00000
    352       0.2314      2.00000
    353       0.2694      2.00000
    354       0.3093      2.00000
    355       0.3188      2.00000
    356       0.3355      2.00000
    357       0.3376      2.00000
    358       0.4229      2.00000
    359       0.4293      2.00000
    360       0.4557      2.00000
    361       0.4852      2.00000
    362       0.4880      2.00000
    363       0.5037      2.00000
    364       0.5090      2.00000
    365       0.5192      2.00000
    366       0.5642      2.00000
    367       0.8352      2.00000
    368       0.8828      2.00000
    369       0.9137      2.00000
    370       0.9338      2.00000
    371       0.9439      2.00000
    372       0.9648      2.00000
    373       1.0001      2.00000
    374       1.0419      2.00000
    375       1.0511      2.00000
    376       1.0899      2.00000
    377       1.0927      2.00000
    378       1.1007      2.00000
    379       1.1362      2.00000
    380       1.1400      2.00000
    381       1.1588      2.00000
    382       1.1790      2.00000
    383       1.1815      2.00000
    384       1.1921      2.00000
    385       1.1946      2.00000
    386       1.2070      2.00000
    387       1.2210      2.00000
    388       1.2349      2.00000
    389       1.2434      2.00000
    390       1.2584      2.00000
    391       1.2627      2.00000
    392       1.2704      2.00000
    393       1.2863      2.00000
    394       1.2930      2.00000
    395       1.3019      2.00000
    396       1.3208      2.00000
    397       1.3418      2.00000
    398       1.3466      2.00000
    399       1.3514      2.00000
    400       1.3621      2.00000
    401       1.3803      2.00000
    402       1.3885      2.00000
    403       1.4101      2.00000
    404       1.4164      2.00000
    405       1.4393      2.00000
    406       1.4478      2.00000
    407       1.4679      2.00000
    408       1.4784      2.00000
    409       1.4849      2.00000
    410       1.4906      2.00000
    411       1.5060      2.00000
    412       1.5261      2.00000
    413       1.5390      2.00000
    414       1.5455      2.00000
    415       1.5524      2.00000
    416       1.5647      2.00000
    417       1.5774      2.00000
    418       1.5896      2.00000
    419       1.5929      2.00000
    420       1.6073      2.00000
    421       1.6122      2.00000
    422       1.6277      2.00000
    423       1.6342      2.00000
    424       1.6625      2.00000
    425       1.6718      2.00000
    426       1.7389      2.00000
    427       1.7681      2.00000
    428       1.7751      2.00000
    429       1.7927      2.00000
    430       1.7989      2.00000
    431       1.8012      2.00000
    432       1.8214      2.00000
    433       7.6661      0.00000
    434       8.0882      0.00000
    435       8.1178      0.00000
    436       8.1591      0.00000
    437       8.2608      0.00000
    438       8.4122      0.00000
    439       8.4367      0.00000
    440       8.4622      0.00000
    441       8.4719      0.00000
    442       8.4828      0.00000
    443       8.5076      0.00000
    444       8.5563      0.00000
    445       8.5621      0.00000
    446       8.6088      0.00000
    447       8.6269      0.00000
    448       8.6619      0.00000
    449       8.6707      0.00000
    450       8.7508      0.00000
    451       8.7672      0.00000
    452       8.7961      0.00000
    453       8.8312      0.00000
    454       8.8557      0.00000
    455       8.8694      0.00000
    456       8.8787      0.00000
    457       8.8880      0.00000
    458       8.8990      0.00000
    459       8.9196      0.00000
    460       8.9324      0.00000
    461       8.9485      0.00000
    462       8.9780      0.00000
    463       8.9911      0.00000
    464       8.9948      0.00000
    465       9.0166      0.00000
    466       9.0643      0.00000
    467       9.0761      0.00000
    468       9.0918      0.00000
    469       9.1253      0.00000
    470       9.1330      0.00000
    471       9.1419      0.00000
    472       9.1578      0.00000
    473       9.1742      0.00000
    474       9.1867      0.00000
    475       9.2045      0.00000
    476       9.2188      0.00000
    477       9.2398      0.00000
    478       9.2469      0.00000
    479       9.2678      0.00000
    480       9.2832      0.00000
    481       9.2910      0.00000
    482       9.3133      0.00000
    483       9.3295      0.00000
    484       9.3440      0.00000
    485       9.3539      0.00000
    486       9.3605      0.00000
    487       9.3640      0.00000
    488       9.3795      0.00000
    489       9.3828      0.00000
    490       9.3959      0.00000
    491       9.4102      0.00000
    492       9.4150      0.00000
    493       9.4259      0.00000
    494       9.4359      0.00000
    495       9.4451      0.00000
    496       9.4564      0.00000
    497       9.4606      0.00000
    498       9.4704      0.00000
    499       9.4718      0.00000
    500       9.4838      0.00000
    501       9.4980      0.00000
    502       9.5060      0.00000
    503       9.5108      0.00000
    504       9.5437      0.00000
    505       9.5664      0.00000
    506       9.5749      0.00000
    507       9.5888      0.00000
    508       9.6022      0.00000
    509       9.6411      0.00000
    510       9.6504      0.00000
    511       9.6676      0.00000
    512       9.6925      0.00000
    513       9.7157      0.00000
    514       9.7172      0.00000
    515       9.7409      0.00000
    516       9.7467      0.00000
    517       9.7602      0.00000
    518       9.7847      0.00000
    519       9.8173      0.00000
    520       9.8339      0.00000
    521       9.8396      0.00000
    522       9.8545      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.032   0.085   0.049   0.041  -0.108  -0.062
  0.026  -0.032  -8.570   0.030   0.019  10.312  -0.041  -0.026
 -0.067   0.085   0.030  -8.648  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.588  -0.026   0.065  10.337
 -0.032   0.041  10.312  -0.041  -0.026 -12.259   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.400  -0.088
  0.049  -0.062  -0.026   0.065  10.337   0.034  -0.088 -12.292
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.096   0.255   0.148  -0.041   0.112   0.065
  0.521   0.137  -0.090   0.239   0.138  -0.023   0.062   0.036
 -0.096  -0.090   2.214  -0.046  -0.038   0.267  -0.043  -0.029
  0.255   0.239  -0.046   2.385   0.104  -0.043   0.385   0.073
  0.148   0.138  -0.038   0.104   2.248  -0.028   0.073   0.294
 -0.041  -0.023   0.267  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.16089-16858.26767-15861.89528    21.53473   -31.92934    40.91959
  Hartree  5620.44722  5605.76404  6057.84974    10.77581   -19.19174     5.51691
  E(xc)   -4053.08493 -4053.23973 -4048.52265     0.06801    -0.02433     0.26762
  Local   -2051.99674 -2014.53607 -3380.23944   -31.28106    51.15212   -29.80337
  n-local -2179.98415 -2180.94414 -2195.74468    -0.12469    -0.30696    -0.74974
  augment  1163.81137  1164.40549  1164.28442    -0.00490     0.03632    -0.98085
  Kinetic 15122.83714 15133.82588 15059.39653    -0.43817     0.31772   -15.19738
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.16986   -44.03107   -45.91024     0.52973     0.05379    -0.02722
  in kB     -46.12613   -43.05679   -44.89438     0.51801     0.05260    -0.02662
  external pressure =      -44.69 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
 -----------------------------------------------------------------------------------------------
   0.879E+02 0.422E+01 0.104E+03   -.104E+03 0.620E+01 -.132E+03   0.158E+02 -.104E+02 0.274E+02   -.266E-03 -.908E-04 0.101E-03
   0.809E+02 -.163E+01 0.948E+02   -.956E+02 0.128E+02 -.123E+03   0.147E+02 -.112E+02 0.281E+02   0.619E-03 0.586E-04 -.351E-03
   0.899E+02 0.499E+01 0.111E+03   -.107E+03 0.468E+01 -.139E+03   0.168E+02 -.967E+01 0.273E+02   0.167E-03 -.773E-04 -.584E-05
   -.860E+02 -.429E+01 -.113E+03   0.101E+03 -.636E+01 0.140E+03   -.154E+02 0.106E+02 -.276E+02   0.301E-03 0.316E-03 0.107E-03
   -.822E+02 0.213E+01 -.942E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.124E-03 0.296E-04 0.662E-04
   -.839E+02 0.184E+00 -.993E+02   0.993E+02 -.111E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.268E-03 0.984E-05 -.304E-03
   -.470E+02 0.776E+02 0.106E+03   0.476E+02 -.977E+02 -.132E+03   -.608E+00 0.200E+02 0.269E+02   0.126E-02 -.654E-03 0.349E-03
   -.387E+02 0.741E+02 0.866E+02   0.364E+02 -.933E+02 -.114E+03   0.237E+01 0.192E+02 0.273E+02   0.145E-03 -.406E-03 -.809E-05
   -.491E+02 0.768E+02 0.110E+03   0.493E+02 -.965E+02 -.137E+03   -.254E+00 0.197E+02 0.271E+02   0.667E-03 -.403E-03 0.329E-03
   0.451E+02 -.785E+02 -.115E+03   -.463E+02 0.988E+02 0.142E+03   0.115E+01 -.203E+02 -.270E+02   0.837E-05 0.201E-03 0.544E-04
   0.392E+02 -.745E+02 -.936E+02   -.370E+02 0.935E+02 0.121E+03   -.218E+01 -.190E+02 -.277E+02   -.246E-03 0.626E-03 -.188E-03
   0.422E+02 -.756E+02 -.952E+02   -.407E+02 0.951E+02 0.122E+03   -.153E+01 -.195E+02 -.271E+02   -.668E-03 0.782E-03 -.485E-03
   -.400E+02 -.792E+02 0.106E+03   0.565E+02 0.895E+02 -.133E+03   -.165E+02 -.102E+02 0.272E+02   -.369E-03 0.204E-02 0.628E-03
   -.433E+02 -.692E+02 0.838E+02   0.607E+02 0.766E+02 -.111E+03   -.175E+02 -.738E+01 0.271E+02   -.136E-03 0.411E-03 0.172E-03
   -.406E+02 -.802E+02 0.111E+03   0.573E+02 0.901E+02 -.138E+03   -.167E+02 -.994E+01 0.272E+02   -.269E-03 0.675E-03 0.362E-03
   0.383E+02 0.798E+02 -.115E+03   -.546E+02 -.904E+02 0.142E+03   0.163E+02 0.106E+02 -.272E+02   -.313E-04 -.539E-03 -.370E-03
   0.428E+02 0.703E+02 -.941E+02   -.601E+02 -.778E+02 0.122E+03   0.173E+02 0.751E+01 -.278E+02   0.201E-03 -.692E-03 -.412E-03
   0.430E+02 0.733E+02 -.946E+02   -.603E+02 -.817E+02 0.122E+03   0.174E+02 0.833E+01 -.272E+02   -.289E-04 -.114E-02 -.633E-03
   -.853E+02 0.215E+01 0.953E+02   0.103E+03 -.117E+02 -.121E+03   -.181E+02 0.955E+01 0.261E+02   0.418E-03 0.390E-03 0.120E-03
   -.106E+03 -.760E+01 0.102E+03   0.125E+03 -.977E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.511E-03 0.140E-03 0.312E-03
   -.975E+02 -.538E+01 0.105E+03   0.116E+03 -.325E+01 -.132E+03   -.186E+02 0.862E+01 0.265E+02   -.369E-03 -.539E-03 -.144E-03
   0.869E+02 -.103E+00 -.104E+03   -.105E+03 0.986E+01 0.130E+03   0.179E+02 -.976E+01 -.264E+02   0.886E-03 0.684E-03 0.255E-03
   0.107E+03 0.831E+01 -.107E+03   -.126E+03 -.208E+00 0.133E+03   0.193E+02 -.810E+01 -.263E+02   -.888E-03 -.747E-03 -.208E-03
   0.909E+02 0.141E+01 -.957E+02   -.108E+03 0.880E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.166E-03 0.511E-04 0.131E-03
   0.431E+02 -.735E+02 0.959E+02   -.425E+02 0.925E+02 -.124E+03   -.593E+00 -.190E+02 0.278E+02   0.134E-03 -.259E-03 -.376E-05
   0.592E+02 -.862E+02 0.104E+03   -.610E+02 0.106E+03 -.130E+03   0.175E+01 -.202E+02 0.266E+02   0.895E-03 -.454E-03 -.156E-03
   0.532E+02 -.802E+02 0.105E+03   -.542E+02 0.100E+03 -.132E+03   0.102E+01 -.199E+02 0.268E+02   0.611E-03 -.361E-03 -.235E-03
   -.450E+02 0.737E+02 -.102E+03   0.448E+02 -.929E+02 0.130E+03   0.243E+00 0.193E+02 -.276E+02   -.117E-02 0.117E-02 0.407E-03
   -.596E+02 0.863E+02 -.106E+03   0.611E+02 -.107E+03 0.133E+03   -.156E+01 0.202E+02 -.266E+02   -.628E-03 0.427E-03 0.321E-03
   -.467E+02 0.765E+02 -.967E+02   0.463E+02 -.960E+02 0.124E+03   0.479E+00 0.196E+02 -.273E+02   -.557E-03 0.541E-03 0.407E-03
   0.429E+02 0.782E+02 0.952E+02   -.603E+02 -.877E+02 -.123E+03   0.174E+02 0.950E+01 0.274E+02   -.852E-04 0.478E-03 -.418E-03
   0.455E+02 0.960E+02 0.104E+03   -.624E+02 -.108E+03 -.130E+03   0.168E+02 0.117E+02 0.264E+02   -.267E-03 0.747E-03 -.290E-03
   0.439E+02 0.875E+02 0.105E+03   -.609E+02 -.986E+02 -.132E+03   0.170E+02 0.111E+02 0.266E+02   -.321E-03 0.752E-03 -.368E-03
   -.425E+02 -.781E+02 -.101E+03   0.599E+02 0.878E+02 0.128E+03   -.174E+02 -.963E+01 -.272E+02   0.134E-03 -.155E-02 0.504E-03
   -.459E+02 -.971E+02 -.106E+03   0.630E+02 0.109E+03 0.132E+03   -.171E+02 -.117E+02 -.264E+02   0.222E-03 -.987E-03 0.598E-03
   -.437E+02 -.794E+02 -.966E+02   0.611E+02 0.889E+02 0.124E+03   -.174E+02 -.943E+01 -.272E+02   0.466E-05 -.847E-03 0.474E-03
   -.615E+02 -.281E+02 0.399E+01   0.868E+02 0.479E+02 -.458E+01   -.254E+02 -.198E+02 0.585E+00   -.178E-03 0.417E-03 0.208E-04
   -.659E+02 -.243E+02 -.985E+00   0.920E+02 0.432E+02 -.354E+00   -.261E+02 -.189E+02 0.134E+01   0.845E-04 -.806E-04 -.597E-04
   -.634E+02 -.254E+02 0.101E+02   0.890E+02 0.449E+02 -.105E+02   -.257E+02 -.194E+02 0.445E+00   -.138E-03 0.139E-03 0.145E-03
   0.585E+02 0.312E+02 -.114E+02   -.838E+02 -.514E+02 0.119E+02   0.252E+02 0.202E+02 -.430E+00   -.904E-05 0.107E-03 0.102E-03
   0.642E+02 0.217E+02 0.104E+01   -.900E+02 -.406E+02 -.872E-01   0.258E+02 0.189E+02 -.951E+00   0.220E-04 0.171E-03 0.182E-03
   0.644E+02 0.262E+02 -.448E+00   -.903E+02 -.456E+02 0.125E+01   0.259E+02 0.193E+02 -.802E+00   -.273E-03 0.280E-03 -.813E-04
   0.562E+02 -.445E+02 -.160E+01   -.860E+02 0.569E+02 0.167E+01   0.298E+02 -.123E+02 -.724E-01   -.164E-03 0.203E-03 0.293E-03
   0.514E+02 -.433E+02 -.936E+01   -.807E+02 0.563E+02 0.875E+01   0.293E+02 -.130E+02 0.612E+00   0.679E-04 -.986E-05 0.487E-03
   0.542E+02 -.428E+02 0.772E+01   -.839E+02 0.553E+02 -.787E+01   0.297E+02 -.126E+02 0.155E+00   -.940E-04 -.189E-03 0.302E-03
   -.560E+02 0.460E+02 -.818E+01   0.860E+02 -.581E+02 0.816E+01   -.300E+02 0.121E+02 0.262E-01   -.901E-04 0.326E-04 -.364E-03
   -.513E+02 0.462E+02 0.471E+01   0.805E+02 -.591E+02 -.417E+01   -.292E+02 0.129E+02 -.546E+00   -.769E-04 -.189E-04 -.471E-03
   -.533E+02 0.412E+02 0.521E+01   0.830E+02 -.538E+02 -.495E+01   -.296E+02 0.126E+02 -.265E+00   -.129E-03 -.254E-03 -.358E-03
   0.558E+01 0.664E+02 0.684E-01   -.180E+01 -.985E+02 -.423E+00   -.378E+01 0.321E+02 0.356E+00   -.594E-04 0.131E-03 0.322E-04
   0.153E+02 0.676E+02 -.805E+01   -.117E+02 -.992E+02 0.760E+01   -.360E+01 0.316E+02 0.446E+00   0.267E-03 -.525E-04 0.161E-04
   0.854E+01 0.671E+02 0.790E+01   -.453E+01 -.991E+02 -.817E+01   -.401E+01 0.320E+02 0.270E+00   0.217E-03 0.756E-04 0.167E-03
   -.361E+01 -.657E+02 -.871E+01   -.165E+00 0.979E+02 0.917E+01   0.378E+01 -.321E+02 -.458E+00   -.468E-03 -.146E-03 -.413E-04
   -.121E+02 -.659E+02 0.402E+01   0.857E+01 0.977E+02 -.327E+01   0.350E+01 -.318E+02 -.746E+00   0.269E-03 0.171E-03 0.131E-03
   -.112E+02 -.682E+02 0.432E+01   0.726E+01 0.100E+03 -.399E+01   0.398E+01 -.319E+02 -.327E+00   0.281E-03 -.713E-04 -.118E-03
   -.873E+02 0.139E+02 -.839E+01   0.116E+03 0.686E+00 0.972E+01   -.285E+02 -.146E+02 -.134E+01   0.151E-03 -.308E-04 -.115E-02
   -.857E+02 0.113E+02 -.211E+02   0.114E+03 0.343E+01 0.239E+02   -.284E+02 -.147E+02 -.281E+01   -.158E-03 0.844E-05 0.774E-03
   -.849E+02 0.120E+02 0.418E+01   0.113E+03 0.294E+01 -.393E+01   -.283E+02 -.149E+02 -.242E+00   0.143E-04 0.139E-03 -.200E-03
   0.893E+02 -.152E+02 0.308E+01   -.118E+03 0.875E+00 -.512E+01   0.287E+02 0.143E+02 0.204E+01   0.203E-03 -.232E-03 0.401E-04
   0.883E+02 -.125E+02 0.148E+02   -.117E+03 -.214E+01 -.171E+02   0.287E+02 0.147E+02 0.228E+01   0.123E-03 0.141E-03 -.990E-04
   0.846E+02 -.109E+02 0.134E+02   -.113E+03 -.412E+01 -.153E+02   0.283E+02 0.150E+02 0.184E+01   -.102E-03 0.288E-04 0.621E-03
   0.345E+02 -.752E+02 0.617E+01   -.618E+02 0.917E+02 -.691E+01   0.273E+02 -.165E+02 0.736E+00   -.142E-03 -.118E-03 -.170E-02
   0.323E+02 -.837E+02 -.127E+02   -.594E+02 0.101E+03 0.144E+02   0.271E+02 -.177E+02 -.164E+01   -.878E-04 0.228E-03 -.358E-03
   0.326E+02 -.791E+02 0.809E+01   -.596E+02 0.961E+02 -.838E+01   0.271E+02 -.170E+02 0.280E+00   -.118E-03 -.155E-03 -.674E-03
   -.350E+02 0.716E+02 -.171E+02   0.623E+02 -.878E+02 0.183E+02   -.273E+02 0.162E+02 -.122E+01   0.427E-04 -.113E-03 0.320E-03
   -.341E+02 0.825E+02 0.112E+02   0.611E+02 -.100E+03 -.131E+02   -.270E+02 0.176E+02 0.183E+01   0.179E-03 -.760E-04 0.883E-03
   -.322E+02 0.810E+02 0.644E+01   0.594E+02 -.983E+02 -.731E+01   -.272E+02 0.173E+02 0.874E+00   -.180E-03 0.481E-04 0.897E-03
   0.478E+02 0.667E+02 -.645E+00   -.486E+02 -.986E+02 0.448E+00   0.773E+00 0.319E+02 0.191E+00   -.139E-03 0.136E-03 -.172E-02
   0.562E+02 0.739E+02 -.152E+02   -.579E+02 -.106E+03 0.171E+02   0.177E+01 0.324E+02 -.193E+01   -.839E-05 -.119E-03 -.431E-03
   0.524E+02 0.677E+02 0.636E+01   -.537E+02 -.997E+02 -.639E+01   0.123E+01 0.319E+02 0.250E-01   0.287E-04 -.100E-03 -.602E-03
   -.438E+02 -.666E+02 -.586E+01   0.442E+02 0.984E+02 0.612E+01   -.428E+00 -.317E+02 -.257E+00   -.923E-04 -.333E-04 0.300E-03
   -.541E+02 -.710E+02 0.122E+02   0.557E+02 0.103E+03 -.143E+02   -.164E+01 -.322E+02 0.203E+01   -.763E-04 0.879E-06 0.565E-03
   -.538E+02 -.703E+02 0.932E+01   0.551E+02 0.103E+03 -.105E+02   -.132E+01 -.322E+02 0.122E+01   0.302E-04 -.326E-04 0.792E-03
   0.131E+02 0.105E+01 0.429E+02   -.222E+02 -.167E+01 -.749E+02   0.906E+01 0.618E+00 0.320E+02   0.525E-03 -.767E-04 0.224E-02
   -.292E+01 -.450E+00 -.511E+02   0.437E+01 0.583E+00 0.829E+02   -.145E+01 -.133E+00 -.318E+02   -.167E-03 0.162E-04 -.494E-04
   -.270E+00 -.980E-01 0.320E+02   0.123E+00 0.139E+00 -.649E+02   0.147E+00 -.415E-01 0.329E+02   -.592E-05 -.418E-04 0.187E-02
   -.299E+02 -.349E+01 -.424E+02   0.479E+02 0.480E+01 0.704E+02   -.180E+02 -.131E+01 -.280E+02   0.576E-03 0.418E-04 0.703E-03
   0.669E-02 0.591E-01 0.464E+02   -.141E+00 -.656E-01 -.789E+02   0.135E+00 0.641E-02 0.324E+02   0.549E-04 -.837E-04 -.169E-02
   0.123E+01 0.156E+00 0.372E+02   -.221E+01 -.230E+00 -.695E+02   0.973E+00 0.732E-01 0.323E+02   -.522E-04 -.293E-04 -.272E-02
   0.101E+03 0.488E+02 0.484E+01   -.994E+02 -.492E+02 -.494E+01   -.202E+01 0.352E+00 0.105E+00   0.235E-03 0.232E-03 0.549E-04
   0.108E+03 0.496E+02 -.244E+02   -.106E+03 -.506E+02 0.244E+02   -.187E+01 0.108E+01 0.304E-01   0.693E-04 0.728E-04 0.306E-03
   0.106E+03 0.495E+02 0.158E+02   -.104E+03 -.501E+02 -.157E+02   -.199E+01 0.615E+00 -.166E+00   0.165E-03 0.243E-03 0.532E-03
   -.955E+02 -.532E+02 -.183E+02   0.935E+02 0.531E+02 0.184E+02   0.200E+01 0.549E-01 -.139E+00   0.170E-03 0.153E-03 -.774E-04
   -.109E+03 -.524E+02 0.206E+02   0.107E+03 0.534E+02 -.205E+02   0.186E+01 -.101E+01 -.142E+00   0.335E-04 0.169E-03 -.796E-04
   -.106E+03 -.476E+02 0.107E+02   0.104E+03 0.484E+02 -.107E+02   0.193E+01 -.789E+00 -.521E-02   0.182E-03 0.357E-03 -.385E-03
   -.865E+02 0.688E+02 0.448E+01   0.860E+02 -.667E+02 -.452E+01   0.412E+00 -.206E+01 0.450E-01   -.621E-03 -.109E-03 -.185E-03
   -.999E+02 0.692E+02 -.285E+02   0.999E+02 -.671E+02 0.284E+02   0.239E-02 -.208E+01 0.103E+00   -.460E-04 -.102E-03 0.102E-03
   -.939E+02 0.684E+02 0.152E+02   0.935E+02 -.663E+02 -.151E+02   0.410E+00 -.205E+01 -.161E+00   -.304E-03 0.143E-04 0.435E-03
   0.876E+02 -.691E+02 -.207E+02   -.870E+02 0.670E+02 0.203E+02   -.654E+00 0.210E+01 0.323E+00   -.116E-03 0.538E-04 -.138E-03
   0.974E+02 -.707E+02 0.218E+02   -.974E+02 0.686E+02 -.216E+02   -.202E-01 0.217E+01 -.162E+00   -.231E-03 0.273E-04 0.872E-04
   0.973E+02 -.674E+02 0.131E+02   -.969E+02 0.654E+02 -.131E+02   -.326E+00 0.201E+01 -.513E-01   -.309E-03 -.475E-04 -.253E-03
   -.999E+01 -.112E+03 0.487E+01   0.858E+01 0.110E+03 -.514E+01   0.141E+01 0.148E+01 0.277E+00   0.201E-03 -.290E-03 -.136E-03
   -.133E+02 -.120E+03 -.266E+02   0.114E+02 0.119E+03 0.265E+02   0.186E+01 0.107E+01 0.137E+00   0.100E-03 -.940E-04 0.161E-03
   -.106E+02 -.117E+03 0.148E+02   0.904E+01 0.116E+03 -.147E+02   0.154E+01 0.142E+01 -.116E+00   0.194E-03 -.185E-03 0.355E-03
   0.720E+01 0.110E+03 -.173E+02   -.591E+01 -.108E+03 0.177E+02   -.130E+01 -.169E+01 -.352E+00   0.164E-03 -.102E-03 0.117E-05
   0.990E+01 0.121E+03 0.217E+02   -.807E+01 -.120E+03 -.215E+02   -.183E+01 -.112E+01 -.183E+00   0.147E-03 -.461E-04 0.688E-04
   0.119E+02 0.116E+03 0.123E+02   -.103E+02 -.115E+03 -.123E+02   -.163E+01 -.128E+01 -.963E-01   0.276E-03 -.369E-03 -.392E-03
   0.121E+02 0.536E+01 -.674E+02   -.118E+02 -.518E+01 0.676E+02   -.316E+00 -.181E+00 -.182E+00   0.199E-04 0.265E-04 0.134E-03
   -.836E+00 0.274E+00 -.336E+02   0.833E+00 -.257E+00 0.341E+02   0.425E-02 -.155E-01 -.455E+00   0.166E-03 0.167E-03 0.292E-03
   -.203E+01 -.498E+00 -.469E+02   0.200E+01 0.568E+00 0.471E+02   0.298E-01 -.697E-01 -.250E+00   0.625E-04 0.331E-03 0.217E-03
   0.305E+01 0.223E+01 0.288E+02   -.302E+01 -.238E+01 -.293E+02   -.352E-01 0.150E+00 0.472E+00   -.303E-03 -.258E-03 -.582E-04
   0.671E+00 -.343E+00 0.644E+02   -.666E+00 0.325E+00 -.646E+02   -.665E-02 0.158E-01 0.115E+00   -.131E-03 -.270E-03 0.914E-04
   -.692E+01 -.466E+01 0.551E+02   0.673E+01 0.456E+01 -.554E+02   0.188E+00 0.102E+00 0.264E+00   -.114E-03 -.478E-03 -.526E-03
   0.406E+01 0.692E+01 -.565E+02   -.397E+01 -.692E+01 0.568E+02   -.858E-01 0.914E-03 -.217E+00   0.116E-04 0.183E-04 -.708E-03
   0.132E+01 0.503E+01 -.506E+02   -.133E+01 -.500E+01 0.507E+02   0.130E-01 -.319E-01 -.200E-01   0.145E-03 0.560E-03 0.235E-04
   -.480E+00 0.122E+01 -.435E+02   0.471E+00 -.118E+01 0.437E+02   0.104E-01 -.448E-01 -.154E+00   0.114E-03 0.169E-03 -.302E-03
   -.673E+01 -.631E+01 0.427E+02   0.655E+01 0.635E+01 -.430E+02   0.171E+00 -.462E-01 0.255E+00   -.561E-04 -.499E-03 -.118E-03
   0.163E+01 -.131E+01 0.466E+02   -.159E+01 0.126E+01 -.466E+02   -.421E-01 0.505E-01 -.378E-01   -.201E-03 -.397E-03 0.428E-03
   -.154E+01 -.282E+01 0.593E+02   0.152E+01 0.280E+01 -.595E+02   0.154E-01 0.138E-01 0.170E+00   0.204E-07 0.765E-04 0.251E-03
   0.846E+01 0.407E+02 -.211E+01   -.937E+01 -.401E+02 0.209E+01   0.915E+00 -.602E+00 0.189E-01   0.187E-03 0.201E-03 -.131E-03
   0.969E+01 0.381E+02 -.846E+01   -.109E+02 -.373E+02 0.835E+01   0.116E+01 -.786E+00 0.105E+00   -.419E-04 -.170E-03 0.367E-04
   0.977E+01 0.410E+02 0.660E+01   -.109E+02 -.403E+02 -.643E+01   0.109E+01 -.674E+00 -.174E+00   0.142E-03 0.348E-04 0.258E-04
   -.728E+01 -.387E+02 -.360E+01   0.811E+01 0.382E+02 0.382E+01   -.825E+00 0.482E+00 -.211E+00   0.121E-03 0.909E-04 0.839E-04
   -.861E+01 -.396E+02 0.632E+01   0.967E+01 0.388E+02 -.619E+01   -.106E+01 0.796E+00 -.135E+00   0.203E-03 0.117E-03 0.718E-04
   -.984E+01 -.397E+02 0.556E+01   0.109E+02 0.390E+02 -.549E+01   -.104E+01 0.681E+00 -.731E-01   0.194E-04 -.142E-03 -.303E-04
   -.383E+02 -.108E+02 0.272E+01   0.383E+02 0.952E+01 -.259E+01   -.371E-02 0.126E+01 -.121E+00   -.661E-04 0.184E-03 -.199E-03
   -.404E+02 -.142E+02 -.848E+01   0.402E+02 0.130E+02 0.839E+01   0.227E+00 0.128E+01 0.983E-01   -.149E-03 0.550E-04 -.829E-04
   -.405E+02 -.115E+02 0.736E+01   0.404E+02 0.102E+02 -.720E+01   0.484E-01 0.131E+01 -.165E+00   -.379E-04 0.352E-04 0.489E-04
   0.363E+02 0.106E+02 -.103E+02   -.364E+02 -.923E+01 0.102E+02   0.111E+00 -.139E+01 0.132E+00   0.399E-04 -.471E-04 0.186E-03
   0.391E+02 0.116E+02 0.537E+01   -.389E+02 -.103E+02 -.522E+01   -.167E+00 -.136E+01 -.155E+00   0.205E-03 0.718E-04 0.181E-03
   0.409E+02 0.132E+02 0.467E+01   -.407E+02 -.120E+02 -.456E+01   -.131E+00 -.118E+01 -.113E+00   -.135E-03 0.191E-03 0.493E-04
   0.309E+02 -.294E+02 0.105E+01   -.297E+02 0.299E+02 -.932E+00   -.116E+01 -.589E+00 -.115E+00   -.104E-03 0.196E-03 0.176E-04
   0.312E+02 -.281E+02 -.101E+02   -.300E+02 0.285E+02 0.100E+02   -.119E+01 -.393E+00 0.574E-01   0.452E-04 -.187E-03 0.233E-03
   0.309E+02 -.291E+02 0.678E+01   -.298E+02 0.297E+02 -.665E+01   -.117E+01 -.608E+00 -.131E+00   -.862E-04 -.115E-03 0.172E-03
   -.294E+02 0.305E+02 -.806E+01   0.283E+02 -.312E+02 0.791E+01   0.114E+01 0.709E+00 0.155E+00   -.630E-04 -.603E-05 -.240E-03
   -.304E+02 0.281E+02 0.591E+01   0.291E+02 -.287E+02 -.574E+01   0.129E+01 0.536E+00 -.172E+00   -.618E-04 0.120E-04 -.201E-03
   -.307E+02 0.289E+02 0.588E+01   0.297E+02 -.293E+02 -.575E+01   0.106E+01 0.455E+00 -.126E+00   -.120E-03 -.179E-03 -.189E-03
   0.278E+02 0.782E+00 0.600E+02   -.321E+02 -.111E+01 -.665E+02   0.427E+01 0.326E+00 0.652E+01   0.962E-04 0.278E-05 0.543E-04
   -.277E+00 -.255E-01 -.698E+02   0.308E+00 0.279E-01 0.777E+02   -.291E-01 -.269E-02 -.789E+01   0.283E-05 -.204E-05 -.180E-03
   -.150E+01 -.786E-01 -.713E+02   0.172E+01 0.900E-01 0.791E+02   -.224E+00 -.119E-01 -.785E+01   0.507E-05 -.349E-05 -.351E-03
   -.153E+02 -.844E+00 -.684E+02   0.175E+02 0.996E+00 0.759E+02   -.215E+01 -.151E+00 -.747E+01   0.818E-04 -.124E-05 0.214E-03
   0.206E+01 0.461E-01 0.676E+02   -.241E+01 -.689E-01 -.755E+02   0.341E+00 0.223E-01 0.784E+01   -.505E-05 -.157E-05 -.561E-04
   -.359E+00 0.514E-01 -.756E+02   0.391E+00 -.617E-01 0.835E+02   -.308E-01 0.106E-01 -.786E+01   0.509E-05 -.125E-05 0.231E-03
 -----------------------------------------------------------------------------------------------
   0.670E+01 0.238E+00 -.520E+02   0.245E-12 -.206E-12 -.398E-12   -.670E+01 -.241E+00 0.519E+02   0.163E-02 0.990E-03 0.244E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93234      0.73112      0.42534        -0.002757     -0.001565     -0.000731
      2.97759      0.75030      7.31058         0.003162     -0.000379     -0.000645
      2.87314      0.69728     14.27540         0.000537     -0.000592      0.000470
      1.83905      7.53379      6.45108        -0.000285      0.001012      0.000130
      1.80386      7.51667     13.35895         0.000335      0.000139      0.001632
      1.84123      7.53125     20.26718         0.001437      0.001251     -0.001972
      7.55176      2.09731      0.47224         0.005008     -0.003856      0.000977
      7.41578      2.18360      7.34750        -0.000321     -0.001819     -0.000046
      7.53070      2.11953     14.28455         0.003737     -0.001993      0.002319
     -2.79548      6.19365      6.38441        -0.000436      0.000684     -0.000162
     -2.64381      6.09220     13.35477        -0.001299      0.003939      0.000677
     -2.66812      6.11427     20.24387        -0.004130      0.004159     -0.000537
      3.94509      5.46813      0.47561        -0.000622      0.007434      0.001870
      3.94390      5.30924      7.35899        -0.000204      0.002307      0.002190
      3.94554      5.45650     14.28691        -0.001129      0.003130      0.002909
      0.84454      2.78745      6.38640         0.001404     -0.001334     -0.003066
      0.83583      2.93662     13.35229         0.000465     -0.004395     -0.000819
      0.83799      2.91070     20.24003         0.000471     -0.005099     -0.002419
      2.00594      7.60614      3.95224         0.004089      0.001903      0.000401
      1.99719      7.62853     10.86747         0.001748      0.001017      0.001402
      1.99604      7.62391     17.76935        -0.003132     -0.002586     -0.001790
      2.82511      0.68706      2.92696         0.004702      0.002197     -0.000221
      2.74607      0.62581      9.80340        -0.004159     -0.002880     -0.001857
      2.86911      0.70406     16.77867         0.000756      0.000627     -0.000277
     -2.71573      6.11626      3.88265         0.000638     -0.001117     -0.000012
     -2.81100      6.17548     10.86015         0.004138     -0.003380     -0.000521
     -2.77111      6.14621     17.74540         0.003052     -0.002593     -0.000338
      7.51183      2.15678      2.97823        -0.005489      0.005329     -0.000709
      7.58004      2.11018      9.83940        -0.002374      0.002535      0.000355
      7.49797      2.14266     16.78796        -0.002966      0.002355      0.001923
      0.82609      2.86176      3.88432        -0.000775      0.002080     -0.002982
      0.82517      2.74177     10.85809        -0.001258      0.004506     -0.001760
      0.83343      2.78982     17.74131        -0.000914      0.004333     -0.003108
      3.96004      5.41756      2.98042        -0.000238     -0.006615      0.002329
      3.95260      5.50674      9.85012         0.001620     -0.004084      0.002579
      3.96295      5.42452     16.78986         0.000486     -0.004224      0.002179
     -0.85150      4.03574      1.69126        -0.001173      0.000741     -0.000880
     -0.83082      4.02474      8.58153        -0.000693     -0.001312     -0.000476
     -0.84734      4.02909     15.52528        -0.000330      0.001085     -0.000125
      5.63630      4.23983      5.16884        -0.000070     -0.000319      0.001315
      5.61828      4.24821     12.10713         0.000706      0.001524      0.001011
      5.62918      4.23872     19.01123        -0.001536      0.000103      0.000513
      1.71289      5.51601      1.73162         0.000116      0.001779      0.003036
      1.71243      5.52331      8.61895         0.000451     -0.000582      0.002458
      1.71480      5.52718     15.54385        -0.000517     -0.000904      0.001985
      3.07763      2.77180      5.13401         0.000088      0.000382     -0.001703
      3.06660      2.73532     12.08541        -0.000351     -0.000094     -0.002741
      3.07428      2.76092     18.98192        -0.000440     -0.001571     -0.002620
     -0.86609      6.98928      1.68990         0.000118      0.000874      0.000457
     -0.87152      6.98545      8.58456         0.001408     -0.000603     -0.000045
     -0.85798      6.99129     15.52957         0.000990     -0.000016      0.000458
      5.66623      1.28904      5.17855        -0.001103      0.000123     -0.000229
      5.64695      1.28770     12.09984         0.000911      0.000448     -0.000075
      5.64129      1.27963     19.00707         0.000193      0.000776     -0.001493
      5.03581      1.01790      1.76182         0.001638      0.000938     -0.003963
      5.01357      1.02267      8.73851        -0.000950      0.000754      0.003117
      5.02536      1.03210     15.53844         0.000627      0.000494     -0.001229
     -0.23769      7.26315      5.07319         0.002872     -0.000970     -0.001279
     -0.25508      7.25732     11.96250         0.001100      0.000813     -0.000869
     -0.23355      7.23789     18.90103        -0.001445      0.000399      0.002378
      6.14829      3.80990      1.67364        -0.000878      0.000790     -0.007380
      6.15864      3.86514      8.70463        -0.001349      0.001272     -0.003910
      6.14848      3.82935     15.51617         0.000382      0.000238     -0.004878
     -1.36425      4.47831      5.21098         0.000020     -0.000350      0.002637
     -1.37612      4.42420     11.98631         0.001002     -0.000669      0.005240
     -1.36428      4.42412     18.93740        -0.001305      0.000383      0.006225
      3.17458      3.40814      1.70127        -0.000058      0.001921     -0.008132
      3.13460      3.38863      8.73256        -0.000789     -0.000962     -0.001695
      3.16322      3.40936     15.52986        -0.000078     -0.000548     -0.004061
      1.60213      4.86465      5.17273         0.000040      0.000352      0.001670
      1.63388      4.86476     11.97308        -0.000027     -0.000455      0.002585
      1.63032      4.87838     18.91525        -0.001331     -0.000870      0.005313
      0.04168      0.00037      1.80436         0.001570      0.000267      0.010436
      4.75195      8.27032      8.21740        -0.000461     -0.000038      0.000278
      0.00377     -0.00017     15.71875         0.000544     -0.000378      0.008638
      4.71094      8.26948      5.03320         0.001410     -0.000191      0.000662
      0.00085     -0.00091     12.47009         0.000243     -0.000189     -0.005140
     -4.75581      8.27284     19.27445        -0.001366      0.000011     -0.010486
      1.21026      2.11746      1.66278        -0.000504     -0.000525     -0.001001
      1.16588      2.03502      8.61594        -0.000661     -0.000512     -0.002000
      1.20457      2.08111     15.51265        -0.000312     -0.000768     -0.000568
      3.58453      6.10637      5.21818         0.000735     -0.001352      0.000878
      3.59310      6.23109     12.07657        -0.000440     -0.000748      0.000177
      3.59743      6.20760     18.98651        -0.000709     -0.001428      0.000233
      2.40357      8.26245      1.70042         0.003116     -0.000468      0.001575
      7.17877      0.01127      8.63403        -0.001247      0.000375      0.000698
      2.37710      8.26803     15.52129         0.000977     -0.000128     -0.000223
      2.36183      0.00987      5.13848         0.002379     -0.000382      0.001118
     -2.41811      8.27130     12.06182         0.001204     -0.000358     -0.001460
     -2.37196      8.26674     18.97125         0.000114     -0.000087     -0.001099
      5.99390      6.16063      1.67087        -0.000229     -0.000401      0.000641
      5.94495      6.24462      8.62647        -0.000358      0.001106     -0.000257
     -3.56876      6.19068     15.51650        -0.000223     -0.000047      0.000074
     -1.21508      2.14175      5.20200        -0.000697     -0.000606      0.000072
     -1.17618      2.04293     12.07163        -0.000161     -0.000035     -0.000826
     -1.18262      2.05774     18.97878        -0.000762      0.001541     -0.000129
      0.03522      5.57152      6.88693         0.000794      0.000928      0.000414
      0.00794      5.51938     13.77908         0.001223      0.001389      0.000752
      0.01773      5.52537     20.69576         0.000224      0.000875      0.002497
      4.76921      2.74228      6.91635        -0.001491     -0.001519     -0.001097
      4.76899      2.75053     13.80526        -0.001384     -0.001666     -0.002672
      4.75991      2.72294     20.70743        -0.000963     -0.001160     -0.002168
      4.80462      2.76416      3.45115         0.000709      0.002036     -0.002169
      4.79264      2.77450     10.39929         0.002244      0.003328     -0.000628
      4.79064      2.76412     17.27312         0.000767      0.001627     -0.002107
     -0.02494      5.49800      3.41110        -0.001491     -0.001769      0.001944
     -0.01108      5.50735     10.29829        -0.001777     -0.002049      0.001115
     -0.00826      5.50099     17.21838        -0.001408     -0.001654      0.002015
      3.67622      0.24829      1.70355        -0.000882     -0.001179      0.002470
      3.66359      0.24593      8.61047        -0.000184     -0.000163     -0.000982
      3.67246      0.24876     15.53138        -0.000325      0.000328     -0.001681
      1.12250      8.02965      5.16168        -0.001021     -0.000615      0.001813
      1.10003      8.02674     12.07121         0.000796      0.000873     -0.002156
      1.11501      8.02245     18.98414         0.001833     -0.001637      0.001348
      7.51040      3.04345      1.70327         0.001251     -0.000216      0.001879
      7.49984      3.07031      8.62072         0.001320      0.001137     -0.000806
      7.50369      3.04999     15.52867        -0.000346      0.000285     -0.002737
     -2.73033      5.23785      5.16257         0.000504      0.000094      0.002325
     -2.72111      5.21393     12.07682        -0.000506     -0.000178     -0.000868
     -2.71446      5.20796     18.98314         0.000576      0.001520     -0.000624
      3.16453      4.97117      1.72389        -0.001313      0.000426      0.002271
      3.15066      4.94696      8.64476        -0.000327     -0.000877     -0.000671
      3.16225      4.97264     15.53918         0.000460     -0.000191     -0.002422
      1.62119      3.30081      5.14295         0.000336     -0.000291      0.002933
      1.62374      3.30508     12.06557         0.000021     -0.000079     -0.003074
      1.62904      3.31748     18.96680        -0.001348     -0.000442      0.000564
      4.17943      8.22936      4.21261        -0.003595     -0.001591      0.004591
     -4.77149      8.27180     13.44860         0.001477     -0.000359     -0.002712
      0.04874      0.00197     20.25414        -0.001394     -0.000479     -0.005134
      0.31003      0.01910      2.74563        -0.001520      0.000409      0.007727
      4.70894      8.26745      7.23754        -0.002134     -0.000424      0.000407
     -4.76829      8.27092     16.69692         0.001178      0.000236      0.002369
 -----------------------------------------------------------------------------------
    total drift:                                0.001625     -0.001408     -0.002676


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63943926 eV

  energy  without entropy=     -934.63943926  energy(sigma->0) =     -934.63943926
 
 d Force = 0.6267931E-03[ 0.576E-03, 0.678E-03]  d Energy = 0.6454574E-03-0.187E-04
 d Force =-0.6931545E-01[-0.637E-01,-0.749E-01]  d Ewald  =-0.6931396E-01-0.149E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.16986      0.52973     -0.02722
      0.52973    -44.03107      0.05379
     -0.02722      0.05379    -45.91024
  FORCES: max atom, RMS     0.010575    0.003751
  FORCE total and by dimension    0.043093    0.010486
  Stress total and by dimension   79.196268   47.169860
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.358E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.1614
 eigenvalue spectrum of G is 14.1614


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61314.35 KBytes
  max/ min on nodes  :       5745.33       4783.41

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   12.40: real time   12.46


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.89

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) : 0.1561553E-03  (-0.2961411E-02)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602099 magnetization 

 Broyden mixing:
  rms(total) = 0.30607E-02    rms(broyden)= 0.30315E-02
  rms(prec ) = 0.31102E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85412405
  -Hartree energ DENC   =    -17284.06127569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55884143
  PAW double counting   =    101739.28177625  -101735.54743786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66446536
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63928288 eV

  energy without entropy =     -934.63928288  energy(sigma->0) =     -934.63928288


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




----------------------------------------- Iteration   21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6117458E-04  (-0.6724577E-04)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602039 magnetization 

 Broyden mixing:
  rms(total) = 0.14146E-02    rms(broyden)= 0.14079E-02
  rms(prec ) = 0.14858E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9319
  0.9319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85412405
  -Hartree energ DENC   =    -17284.06482504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55912580
  PAW double counting   =    101739.43480911  -101735.70043829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66129398
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63934406 eV

  energy without entropy =     -934.63934406  energy(sigma->0) =     -934.63934406


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




----------------------------------------- Iteration   21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4330
 total energy-change (2. order) : 0.3923953E-05  (-0.1909243E-05)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602158 magnetization 

 Broyden mixing:
  rms(total) = 0.89498E-03    rms(broyden)= 0.89423E-03
  rms(prec ) = 0.94495E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6337
  1.0358  2.2316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85412405
  -Hartree energ DENC   =    -17284.06350660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55905929
  PAW double counting   =    101739.45924220  -101735.72492331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66249005
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63934014 eV

  energy without entropy =     -934.63934014  energy(sigma->0) =     -934.63934014


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




----------------------------------------- Iteration   21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.65: real time    0.65
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.20

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1539214E-05  (-0.1001539E-05)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602356 magnetization 

 Broyden mixing:
  rms(total) = 0.22689E-03    rms(broyden)= 0.22639E-03
  rms(prec ) = 0.23946E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4189
  2.1972  1.0298  1.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85412405
  -Hartree energ DENC   =    -17284.06263396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55902489
  PAW double counting   =    101739.49828572  -101735.76410513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66318846
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63933860 eV

  energy without entropy =     -934.63933860  energy(sigma->0) =     -934.63933860


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




----------------------------------------- Iteration   21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.96

 eigenvalue-minimisations  :  2445
 total energy-change (2. order) : 0.1458393E-06  (-0.3747090E-07)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602356 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.85412405
  -Hartree energ DENC   =    -17284.06356084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55908526
  PAW double counting   =    101739.50657756  -101735.77242073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66229804
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63933845 eV

  energy without entropy =     -934.63933845  energy(sigma->0) =     -934.63933845


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




 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 -71.5007       2 -71.4755       3 -71.4854       4 -71.4982       5 -71.4754
       6 -71.4846       7 -71.5190       8 -71.5041       9 -71.4824      10 -71.5374
      11 -71.4692      12 -71.4921      13 -71.5034      14 -71.5276      15 -71.4809
      16 -71.5212      17 -71.4632      18 -71.4990      19 -71.5257      20 -71.4930
      21 -71.4876      22 -71.4938      23 -71.4881      24 -71.4547      25 -71.5118
      26 -71.4880      27 -71.4990      28 -71.4961      29 -71.5026      30 -71.4524
      31 -71.4972      32 -71.4816      33 -71.5044      34 -71.4840      35 -71.5126
      36 -71.4522      37 -71.7352      38 -71.7337      39 -71.7016      40 -71.7550
      41 -71.7307      42 -71.7074      43 -71.7234      44 -71.7504      45 -71.6989
      46 -71.7348      47 -71.7268      48 -71.7148      49 -71.7030      50 -71.7469
      51 -71.6963      52 -71.6944      53 -71.7278      54 -71.7157      55 -71.6977
      56 -71.7082      57 -71.6920      58 -71.6906      59 -71.6952      60 -71.6954
      61 -71.7313      62 -71.7016      63 -71.6921      64 -71.7759      65 -71.6954
      66 -71.6911      67 -71.7168      68 -71.7027      69 -71.6901      70 -71.7522
      71 -71.6891      72 -71.6912      73 -71.2626      74 -71.0255      75 -71.2150
      76 -71.3395      77 -71.0700      78 -71.1166      79 -44.6358      80 -44.6139
      81 -44.6022      82 -44.6969      83 -44.5939      84 -44.6072      85 -44.6761
      86 -44.6009      87 -44.6103      88 -44.7492      89 -44.6129      90 -44.5994
      91 -44.6101      92 -44.6287      93 -44.6030      94 -44.6398      95 -44.5939
      96 -44.6150      97 -44.8516      98 -44.9591      99 -44.9187     100 -44.9798
     101 -44.8266     102 -44.8396     103 -44.8543     104 -44.8434     105 -44.8765
     106 -44.8649     107 -44.8528     108 -44.7771     109 -86.5488     110 -86.5539
     111 -86.5285     112 -86.5556     113 -86.5448     114 -86.5428     115 -86.5655
     116 -86.5544     117 -86.5279     118 -86.5888     119 -86.5412     120 -86.5420
     121 -86.5538     122 -86.5670     123 -86.5278     124 -86.5706     125 -86.5381
     126 -86.5465     127 -36.2381     128 -35.7186     129 -35.7469     130 -36.0866
     131 -35.5848     132 -35.9654
 
 
 
 E-fermi :   2.0974     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0851      2.00000
      2     -36.0646      2.00000
      3     -36.0296      2.00000
      4     -35.9934      2.00000
      5     -35.9862      2.00000
      6     -35.9783      2.00000
      7     -35.9736      2.00000
      8     -35.9692      2.00000
      9     -35.9638      2.00000
     10     -35.9543      2.00000
     11     -35.9425      2.00000
     12     -35.9010      2.00000
     13     -35.8648      2.00000
     14     -35.8245      2.00000
     15     -35.7972      2.00000
     16     -35.7699      2.00000
     17     -35.7628      2.00000
     18     -35.7498      2.00000
     19     -35.7387      2.00000
     20     -35.7384      2.00000
     21     -35.7360      2.00000
     22     -35.7347      2.00000
     23     -35.7341      2.00000
     24     -35.7306      2.00000
     25     -35.7283      2.00000
     26     -35.7267      2.00000
     27     -35.7246      2.00000
     28     -35.7240      2.00000
     29     -35.7177      2.00000
     30     -35.7158      2.00000
     31     -18.3225      2.00000
     32     -18.2989      2.00000
     33     -18.2942      2.00000
     34     -18.2881      2.00000
     35     -18.2715      2.00000
     36     -18.2574      2.00000
     37     -18.2540      2.00000
     38     -18.2497      2.00000
     39     -18.2423      2.00000
     40     -18.2245      2.00000
     41     -18.2168      2.00000
     42     -18.1705      2.00000
     43     -18.1649      2.00000
     44     -18.1596      2.00000
     45     -18.1554      2.00000
     46     -18.1442      2.00000
     47     -18.0728      2.00000
     48     -18.0622      2.00000
     49     -17.5649      2.00000
     50     -17.4485      2.00000
     51     -17.4458      2.00000
     52     -17.3113      2.00000
     53     -17.2901      2.00000
     54     -17.2726      2.00000
     55     -17.2538      2.00000
     56     -17.2504      2.00000
     57     -17.2365      2.00000
     58     -17.2322      2.00000
     59     -17.2255      2.00000
     60     -17.2239      2.00000
     61     -17.2130      2.00000
     62     -17.1867      2.00000
     63     -17.1839      2.00000
     64     -17.1811      2.00000
     65     -17.1785      2.00000
     66     -17.1735      2.00000
     67     -17.1601      2.00000
     68     -17.1434      2.00000
     69     -17.1278      2.00000
     70     -17.1137      2.00000
     71     -17.1097      2.00000
     72     -17.1028      2.00000
     73     -17.0949      2.00000
     74     -17.0857      2.00000
     75     -17.0829      2.00000
     76     -17.0799      2.00000
     77     -17.0752      2.00000
     78     -17.0732      2.00000
     79     -17.0713      2.00000
     80     -17.0574      2.00000
     81     -17.0553      2.00000
     82     -17.0469      2.00000
     83     -17.0405      2.00000
     84     -17.0370      2.00000
     85     -17.0349      2.00000
     86     -17.0291      2.00000
     87     -17.0264      2.00000
     88     -17.0036      2.00000
     89     -16.9898      2.00000
     90     -16.9653      2.00000
     91     -16.9623      2.00000
     92     -16.9545      2.00000
     93     -16.9476      2.00000
     94     -16.9411      2.00000
     95     -16.9353      2.00000
     96     -16.9125      2.00000
     97     -16.9043      2.00000
     98     -16.8992      2.00000
     99     -16.8946      2.00000
    100     -16.8933      2.00000
    101     -16.8893      2.00000
    102     -16.8845      2.00000
    103     -16.8800      2.00000
    104     -16.8753      2.00000
    105     -16.8732      2.00000
    106     -16.8720      2.00000
    107     -16.8687      2.00000
    108     -16.8602      2.00000
    109     -16.8557      2.00000
    110     -16.8539      2.00000
    111     -16.8474      2.00000
    112     -16.8423      2.00000
    113     -16.8376      2.00000
    114     -16.8358      2.00000
    115     -16.8303      2.00000
    116     -16.8095      2.00000
    117     -16.8043      2.00000
    118     -16.7934      2.00000
    119     -16.7874      2.00000
    120     -16.7802      2.00000
    121     -16.7799      2.00000
    122     -16.7381      2.00000
    123     -16.7313      2.00000
    124     -16.7054      2.00000
    125     -16.6941      2.00000
    126     -16.6918      2.00000
    127     -16.6896      2.00000
    128     -16.6882      2.00000
    129     -16.6850      2.00000
    130     -16.6812      2.00000
    131     -16.6462      2.00000
    132     -16.6414      2.00000
    133     -16.6396      2.00000
    134     -16.6315      2.00000
    135     -16.6103      2.00000
    136     -16.6098      2.00000
    137     -16.5992      2.00000
    138     -16.5964      2.00000
    139     -15.5866      2.00000
    140     -15.4465      2.00000
    141     -15.4386      2.00000
    142     -15.4355      2.00000
    143     -15.4258      2.00000
    144     -15.3872      2.00000
    145     -15.3837      2.00000
    146     -15.3784      2.00000
    147     -15.3715      2.00000
    148     -15.3633      2.00000
    149     -15.3538      2.00000
    150     -15.3444      2.00000
    151     -15.3211      2.00000
    152     -15.3176      2.00000
    153     -15.3117      2.00000
    154     -15.3088      2.00000
    155     -15.2625      2.00000
    156     -15.2413      2.00000
    157     -15.2378      2.00000
    158     -15.2351      2.00000
    159     -15.2284      2.00000
    160     -15.2263      2.00000
    161     -15.2197      2.00000
    162     -15.2053      2.00000
    163     -15.2028      2.00000
    164     -15.1918      2.00000
    165     -15.1893      2.00000
    166     -15.1852      2.00000
    167     -15.1816      2.00000
    168     -15.1776      2.00000
    169     -15.1704      2.00000
    170     -15.1678      2.00000
    171     -15.1630      2.00000
    172     -15.1552      2.00000
    173     -15.1433      2.00000
    174     -15.1400      2.00000
    175     -15.1209      2.00000
    176     -15.0946      2.00000
    177     -15.0939      2.00000
    178     -15.0901      2.00000
    179     -15.0876      2.00000
    180     -15.0836      2.00000
    181     -15.0809      2.00000
    182     -15.0561      2.00000
    183     -15.0552      2.00000
    184     -15.0456      2.00000
    185     -15.0406      2.00000
    186     -15.0357      2.00000
    187     -15.0322      2.00000
    188     -15.0163      2.00000
    189     -15.0105      2.00000
    190     -14.9594      2.00000
    191     -14.9505      2.00000
    192     -14.9484      2.00000
    193     -14.9333      2.00000
    194     -14.8041      2.00000
    195     -14.7871      2.00000
    196     -14.6716      2.00000
    197     -14.6395      2.00000
    198     -14.5914      2.00000
    199      -5.3283      2.00000
    200      -5.1807      2.00000
    201      -5.1790      2.00000
    202      -5.0019      2.00000
    203      -4.9981      2.00000
    204      -4.9324      2.00000
    205      -4.9278      2.00000
    206      -4.9116      2.00000
    207      -4.9092      2.00000
    208      -4.9034      2.00000
    209      -4.8961      2.00000
    210      -4.8524      2.00000
    211      -4.8432      2.00000
    212      -4.8289      2.00000
    213      -4.8245      2.00000
    214      -4.8235      2.00000
    215      -4.8127      2.00000
    216      -4.8107      2.00000
    217      -3.2918      2.00000
    218      -3.1305      2.00000
    219      -3.0812      2.00000
    220      -3.0738      2.00000
    221      -3.0408      2.00000
    222      -3.0241      2.00000
    223      -3.0185      2.00000
    224      -3.0149      2.00000
    225      -3.0092      2.00000
    226      -2.9930      2.00000
    227      -2.9895      2.00000
    228      -2.9838      2.00000
    229      -2.9821      2.00000
    230      -2.9787      2.00000
    231      -2.9746      2.00000
    232      -2.9355      2.00000
    233      -2.9313      2.00000
    234      -2.9247      2.00000
    235      -2.8687      2.00000
    236      -2.8599      2.00000
    237      -2.8050      2.00000
    238      -2.7818      2.00000
    239      -2.7735      2.00000
    240      -2.7468      2.00000
    241      -2.7448      2.00000
    242      -2.7263      2.00000
    243      -2.6918      2.00000
    244      -2.6517      2.00000
    245      -2.6446      2.00000
    246      -2.6428      2.00000
    247      -2.6387      2.00000
    248      -2.6285      2.00000
    249      -2.6131      2.00000
    250      -2.6012      2.00000
    251      -2.5735      2.00000
    252      -2.5591      2.00000
    253      -2.5523      2.00000
    254      -2.5479      2.00000
    255      -2.5445      2.00000
    256      -2.5416      2.00000
    257      -2.5044      2.00000
    258      -2.4808      2.00000
    259      -2.4732      2.00000
    260      -2.4673      2.00000
    261      -2.4615      2.00000
    262      -2.4580      2.00000
    263      -2.4425      2.00000
    264      -2.4260      2.00000
    265      -2.4238      2.00000
    266      -2.4197      2.00000
    267      -2.4111      2.00000
    268      -2.4102      2.00000
    269      -2.4043      2.00000
    270      -2.3575      2.00000
    271      -2.3339      2.00000
    272      -2.3298      2.00000
    273      -2.3008      2.00000
    274      -2.0452      2.00000
    275      -1.9034      2.00000
    276      -1.7447      2.00000
    277      -1.1076      2.00000
    278      -1.0916      2.00000
    279      -1.0806      2.00000
    280      -1.0571      2.00000
    281      -1.0445      2.00000
    282      -1.0105      2.00000
    283      -0.8871      2.00000
    284      -0.8735      2.00000
    285      -0.8693      2.00000
    286      -0.8586      2.00000
    287      -0.7942      2.00000
    288      -0.7849      2.00000
    289      -0.7459      2.00000
    290      -0.7360      2.00000
    291      -0.7174      2.00000
    292      -0.6926      2.00000
    293      -0.6869      2.00000
    294      -0.6852      2.00000
    295      -0.6732      2.00000
    296      -0.6657      2.00000
    297      -0.6495      2.00000
    298      -0.6138      2.00000
    299      -0.5307      2.00000
    300      -0.5191      2.00000
    301      -0.5152      2.00000
    302      -0.5052      2.00000
    303      -0.5036      2.00000
    304      -0.4984      2.00000
    305      -0.4940      2.00000
    306      -0.4718      2.00000
    307      -0.4643      2.00000
    308      -0.4616      2.00000
    309      -0.4536      2.00000
    310      -0.4451      2.00000
    311      -0.4358      2.00000
    312      -0.4025      2.00000
    313      -0.3986      2.00000
    314      -0.3899      2.00000
    315      -0.3797      2.00000
    316      -0.3615      2.00000
    317      -0.3522      2.00000
    318      -0.3472      2.00000
    319      -0.3338      2.00000
    320      -0.3245      2.00000
    321      -0.3161      2.00000
    322      -0.2983      2.00000
    323      -0.2955      2.00000
    324      -0.2791      2.00000
    325      -0.2700      2.00000
    326      -0.2621      2.00000
    327      -0.2609      2.00000
    328      -0.2468      2.00000
    329      -0.0619      2.00000
    330      -0.0576      2.00000
    331       0.0079      2.00000
    332       0.0181      2.00000
    333       0.0394      2.00000
    334       0.0435      2.00000
    335       0.0462      2.00000
    336       0.0494      2.00000
    337       0.0518      2.00000
    338       0.0987      2.00000
    339       0.1043      2.00000
    340       0.1170      2.00000
    341       0.1227      2.00000
    342       0.1298      2.00000
    343       0.1380      2.00000
    344       0.1743      2.00000
    345       0.1834      2.00000
    346       0.1891      2.00000
    347       0.1917      2.00000
    348       0.1962      2.00000
    349       0.2041      2.00000
    350       0.2056      2.00000
    351       0.2387      2.00000
    352       0.2451      2.00000
    353       0.2560      2.00000
    354       0.2623      2.00000
    355       0.2761      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2959      2.00000
    359       0.3759      2.00000
    360       0.3897      2.00000
    361       0.4079      2.00000
    362       0.4124      2.00000
    363       0.4216      2.00000
    364       0.4565      2.00000
    365       0.4723      2.00000
    366       0.6855      2.00000
    367       0.8723      2.00000
    368       0.8960      2.00000
    369       0.9259      2.00000
    370       0.9449      2.00000
    371       0.9501      2.00000
    372       0.9606      2.00000
    373       0.9810      2.00000
    374       0.9895      2.00000
    375       0.9920      2.00000
    376       0.9964      2.00000
    377       1.0256      2.00000
    378       1.0395      2.00000
    379       1.0643      2.00000
    380       1.1284      2.00000
    381       1.1309      2.00000
    382       1.1895      2.00000
    383       1.1971      2.00000
    384       1.2047      2.00000
    385       1.2416      2.00000
    386       1.2421      2.00000
    387       1.2500      2.00000
    388       1.2529      2.00000
    389       1.2563      2.00000
    390       1.2588      2.00000
    391       1.2669      2.00000
    392       1.2701      2.00000
    393       1.2962      2.00000
    394       1.3008      2.00000
    395       1.3073      2.00000
    396       1.3087      2.00000
    397       1.3206      2.00000
    398       1.3393      2.00000
    399       1.3617      2.00000
    400       1.3764      2.00000
    401       1.3833      2.00000
    402       1.3976      2.00000
    403       1.4082      2.00000
    404       1.4267      2.00000
    405       1.4302      2.00000
    406       1.4429      2.00000
    407       1.4577      2.00000
    408       1.4856      2.00000
    409       1.4904      2.00000
    410       1.5301      2.00000
    411       1.5387      2.00000
    412       1.5396      2.00000
    413       1.5687      2.00000
    414       1.5710      2.00000
    415       1.6322      2.00000
    416       1.6355      2.00000
    417       1.6462      2.00000
    418       1.6537      2.00000
    419       1.6585      2.00000
    420       1.6795      2.00000
    421       1.6876      2.00000
    422       1.6888      2.00000
    423       1.6987      2.00000
    424       1.7085      2.00000
    425       1.7175      2.00000
    426       1.7280      2.00000
    427       1.7366      2.00000
    428       1.7443      2.00000
    429       1.7677      2.00000
    430       1.7833      2.00000
    431       1.8017      2.00000
    432       1.8071      2.00000
    433       7.1152      0.00000
    434       7.7030      0.00000
    435       7.8082      0.00000
    436       8.1711      0.00000
    437       8.3847      0.00000
    438       8.4686      0.00000
    439       8.4943      0.00000
    440       8.5150      0.00000
    441       8.5384      0.00000
    442       8.5621      0.00000
    443       8.5662      0.00000
    444       8.5785      0.00000
    445       8.5859      0.00000
    446       8.6009      0.00000
    447       8.6351      0.00000
    448       8.6473      0.00000
    449       8.6726      0.00000
    450       8.6965      0.00000
    451       8.7208      0.00000
    452       8.7271      0.00000
    453       8.7336      0.00000
    454       8.7409      0.00000
    455       8.7798      0.00000
    456       8.8058      0.00000
    457       8.8881      0.00000
    458       8.9242      0.00000
    459       8.9339      0.00000
    460       8.9832      0.00000
    461       9.0197      0.00000
    462       9.0315      0.00000
    463       9.0351      0.00000
    464       9.0502      0.00000
    465       9.0544      0.00000
    466       9.0637      0.00000
    467       9.0751      0.00000
    468       9.0828      0.00000
    469       9.0905      0.00000
    470       9.1277      0.00000
    471       9.1396      0.00000
    472       9.1599      0.00000
    473       9.1911      0.00000
    474       9.2021      0.00000
    475       9.2187      0.00000
    476       9.2354      0.00000
    477       9.2428      0.00000
    478       9.2449      0.00000
    479       9.2587      0.00000
    480       9.2605      0.00000
    481       9.2649      0.00000
    482       9.2797      0.00000
    483       9.2862      0.00000
    484       9.2968      0.00000
    485       9.3260      0.00000
    486       9.3380      0.00000
    487       9.3573      0.00000
    488       9.3726      0.00000
    489       9.3814      0.00000
    490       9.4676      0.00000
    491       9.4931      0.00000
    492       9.5001      0.00000
    493       9.5089      0.00000
    494       9.5216      0.00000
    495       9.5245      0.00000
    496       9.5362      0.00000
    497       9.5398      0.00000
    498       9.5490      0.00000
    499       9.5553      0.00000
    500       9.5668      0.00000
    501       9.5719      0.00000
    502       9.5789      0.00000
    503       9.5889      0.00000
    504       9.5954      0.00000
    505       9.6099      0.00000
    506       9.6157      0.00000
    507       9.6327      0.00000
    508       9.6470      0.00000
    509       9.6633      0.00000
    510       9.6673      0.00000
    511       9.6749      0.00000
    512       9.6779      0.00000
    513       9.6976      0.00000
    514       9.6982      0.00000
    515       9.7064      0.00000
    516       9.7249      0.00000
    517       9.7371      0.00000
    518       9.7458      0.00000
    519       9.7854      0.00000
    520       9.8005      0.00000
    521       9.8015      0.00000
    522       9.8235      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0851      2.00000
      2     -36.0646      2.00000
      3     -36.0296      2.00000
      4     -35.9934      2.00000
      5     -35.9862      2.00000
      6     -35.9783      2.00000
      7     -35.9736      2.00000
      8     -35.9692      2.00000
      9     -35.9638      2.00000
     10     -35.9543      2.00000
     11     -35.9425      2.00000
     12     -35.9010      2.00000
     13     -35.8648      2.00000
     14     -35.8245      2.00000
     15     -35.7972      2.00000
     16     -35.7699      2.00000
     17     -35.7628      2.00000
     18     -35.7498      2.00000
     19     -35.7387      2.00000
     20     -35.7384      2.00000
     21     -35.7360      2.00000
     22     -35.7347      2.00000
     23     -35.7341      2.00000
     24     -35.7306      2.00000
     25     -35.7283      2.00000
     26     -35.7267      2.00000
     27     -35.7246      2.00000
     28     -35.7240      2.00000
     29     -35.7177      2.00000
     30     -35.7158      2.00000
     31     -18.3189      2.00000
     32     -18.3034      2.00000
     33     -18.2921      2.00000
     34     -18.2896      2.00000
     35     -18.2815      2.00000
     36     -18.2781      2.00000
     37     -18.2583      2.00000
     38     -18.2483      2.00000
     39     -18.2336      2.00000
     40     -18.2263      2.00000
     41     -18.2179      2.00000
     42     -18.2062      2.00000
     43     -18.1645      2.00000
     44     -18.1618      2.00000
     45     -18.1277      2.00000
     46     -18.1226      2.00000
     47     -18.1159      2.00000
     48     -18.0244      2.00000
     49     -17.4189      2.00000
     50     -17.3956      2.00000
     51     -17.3690      2.00000
     52     -17.3656      2.00000
     53     -17.3489      2.00000
     54     -17.3431      2.00000
     55     -17.2810      2.00000
     56     -17.2525      2.00000
     57     -17.2426      2.00000
     58     -17.2268      2.00000
     59     -17.2242      2.00000
     60     -17.2222      2.00000
     61     -17.2101      2.00000
     62     -17.2026      2.00000
     63     -17.1939      2.00000
     64     -17.1809      2.00000
     65     -17.1724      2.00000
     66     -17.1622      2.00000
     67     -17.1557      2.00000
     68     -17.1491      2.00000
     69     -17.1402      2.00000
     70     -17.1312      2.00000
     71     -17.1230      2.00000
     72     -17.1204      2.00000
     73     -17.1112      2.00000
     74     -17.1079      2.00000
     75     -17.1011      2.00000
     76     -17.0900      2.00000
     77     -17.0774      2.00000
     78     -17.0581      2.00000
     79     -17.0558      2.00000
     80     -17.0527      2.00000
     81     -17.0457      2.00000
     82     -17.0428      2.00000
     83     -17.0379      2.00000
     84     -17.0348      2.00000
     85     -17.0183      2.00000
     86     -17.0162      2.00000
     87     -17.0030      2.00000
     88     -16.9946      2.00000
     89     -16.9891      2.00000
     90     -16.9751      2.00000
     91     -16.9637      2.00000
     92     -16.9509      2.00000
     93     -16.9391      2.00000
     94     -16.9362      2.00000
     95     -16.9227      2.00000
     96     -16.9206      2.00000
     97     -16.9146      2.00000
     98     -16.9093      2.00000
     99     -16.9012      2.00000
    100     -16.8966      2.00000
    101     -16.8893      2.00000
    102     -16.8862      2.00000
    103     -16.8855      2.00000
    104     -16.8850      2.00000
    105     -16.8694      2.00000
    106     -16.8668      2.00000
    107     -16.8621      2.00000
    108     -16.8599      2.00000
    109     -16.8584      2.00000
    110     -16.8507      2.00000
    111     -16.8449      2.00000
    112     -16.8415      2.00000
    113     -16.8345      2.00000
    114     -16.8273      2.00000
    115     -16.8242      2.00000
    116     -16.8052      2.00000
    117     -16.7966      2.00000
    118     -16.7941      2.00000
    119     -16.7885      2.00000
    120     -16.7836      2.00000
    121     -16.7818      2.00000
    122     -16.7632      2.00000
    123     -16.7390      2.00000
    124     -16.7305      2.00000
    125     -16.7160      2.00000
    126     -16.7101      2.00000
    127     -16.6882      2.00000
    128     -16.6775      2.00000
    129     -16.6608      2.00000
    130     -16.6579      2.00000
    131     -16.6440      2.00000
    132     -16.6361      2.00000
    133     -16.6262      2.00000
    134     -16.6239      2.00000
    135     -16.6204      2.00000
    136     -16.6183      2.00000
    137     -16.6021      2.00000
    138     -16.5999      2.00000
    139     -15.5170      2.00000
    140     -15.4815      2.00000
    141     -15.4312      2.00000
    142     -15.4255      2.00000
    143     -15.4204      2.00000
    144     -15.4170      2.00000
    145     -15.3855      2.00000
    146     -15.3826      2.00000
    147     -15.3719      2.00000
    148     -15.3534      2.00000
    149     -15.3503      2.00000
    150     -15.3448      2.00000
    151     -15.3418      2.00000
    152     -15.3253      2.00000
    153     -15.3157      2.00000
    154     -15.3108      2.00000
    155     -15.3058      2.00000
    156     -15.3024      2.00000
    157     -15.2613      2.00000
    158     -15.2578      2.00000
    159     -15.2527      2.00000
    160     -15.2510      2.00000
    161     -15.2185      2.00000
    162     -15.2165      2.00000
    163     -15.2093      2.00000
    164     -15.2061      2.00000
    165     -15.2003      2.00000
    166     -15.1943      2.00000
    167     -15.1800      2.00000
    168     -15.1760      2.00000
    169     -15.1666      2.00000
    170     -15.1622      2.00000
    171     -15.1336      2.00000
    172     -15.1242      2.00000
    173     -15.1156      2.00000
    174     -15.1106      2.00000
    175     -15.1050      2.00000
    176     -15.0906      2.00000
    177     -15.0833      2.00000
    178     -15.0786      2.00000
    179     -15.0739      2.00000
    180     -15.0673      2.00000
    181     -15.0654      2.00000
    182     -15.0630      2.00000
    183     -15.0582      2.00000
    184     -15.0490      2.00000
    185     -15.0456      2.00000
    186     -15.0401      2.00000
    187     -15.0367      2.00000
    188     -15.0022      2.00000
    189     -14.9969      2.00000
    190     -14.9728      2.00000
    191     -14.9534      2.00000
    192     -14.9491      2.00000
    193     -14.9041      2.00000
    194     -14.7864      2.00000
    195     -14.7756      2.00000
    196     -14.6712      2.00000
    197     -14.6379      2.00000
    198     -14.5885      2.00000
    199      -5.1921      2.00000
    200      -5.1259      2.00000
    201      -5.0834      2.00000
    202      -5.0758      2.00000
    203      -5.0087      2.00000
    204      -5.0044      2.00000
    205      -4.9964      2.00000
    206      -4.9339      2.00000
    207      -4.9276      2.00000
    208      -4.9227      2.00000
    209      -4.9188      2.00000
    210      -4.9030      2.00000
    211      -4.8455      2.00000
    212      -4.8443      2.00000
    213      -4.8232      2.00000
    214      -4.7906      2.00000
    215      -4.7872      2.00000
    216      -4.7384      2.00000
    217      -3.3130      2.00000
    218      -3.2691      2.00000
    219      -3.2514      2.00000
    220      -3.2213      2.00000
    221      -3.2102      2.00000
    222      -3.1926      2.00000
    223      -3.1895      2.00000
    224      -3.0129      2.00000
    225      -2.9971      2.00000
    226      -2.9822      2.00000
    227      -2.9697      2.00000
    228      -2.9616      2.00000
    229      -2.9519      2.00000
    230      -2.9352      2.00000
    231      -2.8929      2.00000
    232      -2.8852      2.00000
    233      -2.8746      2.00000
    234      -2.8649      2.00000
    235      -2.8621      2.00000
    236      -2.8500      2.00000
    237      -2.8438      2.00000
    238      -2.8216      2.00000
    239      -2.8113      2.00000
    240      -2.8003      2.00000
    241      -2.7913      2.00000
    242      -2.7879      2.00000
    243      -2.7371      2.00000
    244      -2.7189      2.00000
    245      -2.6666      2.00000
    246      -2.6479      2.00000
    247      -2.6408      2.00000
    248      -2.6184      2.00000
    249      -2.6145      2.00000
    250      -2.6127      2.00000
    251      -2.5887      2.00000
    252      -2.5776      2.00000
    253      -2.5598      2.00000
    254      -2.5366      2.00000
    255      -2.4880      2.00000
    256      -2.4705      2.00000
    257      -2.4555      2.00000
    258      -2.4496      2.00000
    259      -2.4442      2.00000
    260      -2.4337      2.00000
    261      -2.4280      2.00000
    262      -2.4175      2.00000
    263      -2.4154      2.00000
    264      -2.3794      2.00000
    265      -2.3707      2.00000
    266      -2.3537      2.00000
    267      -2.3393      2.00000
    268      -2.3349      2.00000
    269      -2.3284      2.00000
    270      -2.3206      2.00000
    271      -2.2822      2.00000
    272      -2.2578      2.00000
    273      -2.2177      2.00000
    274      -2.0453      2.00000
    275      -1.8986      2.00000
    276      -1.7221      2.00000
    277      -1.0570      2.00000
    278      -0.9893      2.00000
    279      -0.9834      2.00000
    280      -0.9823      2.00000
    281      -0.9769      2.00000
    282      -0.9673      2.00000
    283      -0.9484      2.00000
    284      -0.8415      2.00000
    285      -0.8397      2.00000
    286      -0.8245      2.00000
    287      -0.8002      2.00000
    288      -0.7955      2.00000
    289      -0.7888      2.00000
    290      -0.7761      2.00000
    291      -0.7547      2.00000
    292      -0.6706      2.00000
    293      -0.6676      2.00000
    294      -0.6180      2.00000
    295      -0.6135      2.00000
    296      -0.5865      2.00000
    297      -0.5745      2.00000
    298      -0.5717      2.00000
    299      -0.5556      2.00000
    300      -0.5528      2.00000
    301      -0.5523      2.00000
    302      -0.5495      2.00000
    303      -0.5330      2.00000
    304      -0.4939      2.00000
    305      -0.4899      2.00000
    306      -0.4814      2.00000
    307      -0.4741      2.00000
    308      -0.4701      2.00000
    309      -0.4576      2.00000
    310      -0.4504      2.00000
    311      -0.4448      2.00000
    312      -0.4387      2.00000
    313      -0.4060      2.00000
    314      -0.3943      2.00000
    315      -0.3911      2.00000
    316      -0.3541      2.00000
    317      -0.3477      2.00000
    318      -0.3275      2.00000
    319      -0.3237      2.00000
    320      -0.3147      2.00000
    321      -0.3079      2.00000
    322      -0.2965      2.00000
    323      -0.2760      2.00000
    324      -0.2539      2.00000
    325      -0.2484      2.00000
    326      -0.2461      2.00000
    327      -0.2156      2.00000
    328      -0.1952      2.00000
    329      -0.1907      2.00000
    330      -0.1485      2.00000
    331      -0.1062      2.00000
    332      -0.0894      2.00000
    333      -0.0535      2.00000
    334      -0.0514      2.00000
    335      -0.0394      2.00000
    336      -0.0344      2.00000
    337       0.0329      2.00000
    338       0.0485      2.00000
    339       0.0685      2.00000
    340       0.0937      2.00000
    341       0.1044      2.00000
    342       0.1071      2.00000
    343       0.1416      2.00000
    344       0.1454      2.00000
    345       0.1594      2.00000
    346       0.1720      2.00000
    347       0.1745      2.00000
    348       0.1869      2.00000
    349       0.2125      2.00000
    350       0.2173      2.00000
    351       0.2296      2.00000
    352       0.2341      2.00000
    353       0.2790      2.00000
    354       0.3064      2.00000
    355       0.3216      2.00000
    356       0.3300      2.00000
    357       0.3344      2.00000
    358       0.4246      2.00000
    359       0.4321      2.00000
    360       0.4469      2.00000
    361       0.4812      2.00000
    362       0.4872      2.00000
    363       0.5004      2.00000
    364       0.5087      2.00000
    365       0.5192      2.00000
    366       0.5702      2.00000
    367       0.8392      2.00000
    368       0.8861      2.00000
    369       0.9098      2.00000
    370       0.9289      2.00000
    371       0.9446      2.00000
    372       0.9685      2.00000
    373       1.0050      2.00000
    374       1.0341      2.00000
    375       1.0518      2.00000
    376       1.0867      2.00000
    377       1.0955      2.00000
    378       1.0963      2.00000
    379       1.1225      2.00000
    380       1.1407      2.00000
    381       1.1594      2.00000
    382       1.1699      2.00000
    383       1.1832      2.00000
    384       1.1996      2.00000
    385       1.2072      2.00000
    386       1.2104      2.00000
    387       1.2252      2.00000
    388       1.2323      2.00000
    389       1.2455      2.00000
    390       1.2613      2.00000
    391       1.2655      2.00000
    392       1.2763      2.00000
    393       1.2919      2.00000
    394       1.3071      2.00000
    395       1.3138      2.00000
    396       1.3202      2.00000
    397       1.3435      2.00000
    398       1.3467      2.00000
    399       1.3543      2.00000
    400       1.3694      2.00000
    401       1.3776      2.00000
    402       1.3840      2.00000
    403       1.4071      2.00000
    404       1.4159      2.00000
    405       1.4355      2.00000
    406       1.4424      2.00000
    407       1.4683      2.00000
    408       1.4740      2.00000
    409       1.4832      2.00000
    410       1.4919      2.00000
    411       1.5037      2.00000
    412       1.5197      2.00000
    413       1.5397      2.00000
    414       1.5458      2.00000
    415       1.5553      2.00000
    416       1.5635      2.00000
    417       1.5773      2.00000
    418       1.5813      2.00000
    419       1.5871      2.00000
    420       1.6001      2.00000
    421       1.6140      2.00000
    422       1.6332      2.00000
    423       1.6354      2.00000
    424       1.6717      2.00000
    425       1.6737      2.00000
    426       1.7345      2.00000
    427       1.7661      2.00000
    428       1.7756      2.00000
    429       1.7914      2.00000
    430       1.7967      2.00000
    431       1.8057      2.00000
    432       1.8213      2.00000
    433       7.6678      0.00000
    434       8.0948      0.00000
    435       8.1080      0.00000
    436       8.1519      0.00000
    437       8.2610      0.00000
    438       8.4189      0.00000
    439       8.4356      0.00000
    440       8.4507      0.00000
    441       8.4661      0.00000
    442       8.4897      0.00000
    443       8.5142      0.00000
    444       8.5601      0.00000
    445       8.5674      0.00000
    446       8.6119      0.00000
    447       8.6301      0.00000
    448       8.6548      0.00000
    449       8.7004      0.00000
    450       8.7496      0.00000
    451       8.7741      0.00000
    452       8.7852      0.00000
    453       8.8136      0.00000
    454       8.8455      0.00000
    455       8.8689      0.00000
    456       8.8719      0.00000
    457       8.8798      0.00000
    458       8.9009      0.00000
    459       8.9151      0.00000
    460       8.9429      0.00000
    461       8.9494      0.00000
    462       8.9813      0.00000
    463       8.9888      0.00000
    464       8.9931      0.00000
    465       9.0088      0.00000
    466       9.0548      0.00000
    467       9.0753      0.00000
    468       9.0915      0.00000
    469       9.1267      0.00000
    470       9.1366      0.00000
    471       9.1418      0.00000
    472       9.1555      0.00000
    473       9.1680      0.00000
    474       9.1976      0.00000
    475       9.2188      0.00000
    476       9.2272      0.00000
    477       9.2421      0.00000
    478       9.2539      0.00000
    479       9.2675      0.00000
    480       9.2765      0.00000
    481       9.3117      0.00000
    482       9.3187      0.00000
    483       9.3304      0.00000
    484       9.3456      0.00000
    485       9.3481      0.00000
    486       9.3578      0.00000
    487       9.3694      0.00000
    488       9.3769      0.00000
    489       9.3837      0.00000
    490       9.3945      0.00000
    491       9.4075      0.00000
    492       9.4159      0.00000
    493       9.4159      0.00000
    494       9.4318      0.00000
    495       9.4418      0.00000
    496       9.4469      0.00000
    497       9.4606      0.00000
    498       9.4668      0.00000
    499       9.4746      0.00000
    500       9.4828      0.00000
    501       9.4941      0.00000
    502       9.5141      0.00000
    503       9.5215      0.00000
    504       9.5350      0.00000
    505       9.5599      0.00000
    506       9.5895      0.00000
    507       9.5940      0.00000
    508       9.5985      0.00000
    509       9.6442      0.00000
    510       9.6464      0.00000
    511       9.6694      0.00000
    512       9.6797      0.00000
    513       9.7035      0.00000
    514       9.7226      0.00000
    515       9.7359      0.00000
    516       9.7495      0.00000
    517       9.7561      0.00000
    518       9.7989      0.00000
    519       9.8078      0.00000
    520       9.8313      0.00000
    521       9.8362      0.00000
    522       9.8672      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0851      2.00000
      2     -36.0646      2.00000
      3     -36.0296      2.00000
      4     -35.9934      2.00000
      5     -35.9862      2.00000
      6     -35.9783      2.00000
      7     -35.9736      2.00000
      8     -35.9692      2.00000
      9     -35.9638      2.00000
     10     -35.9543      2.00000
     11     -35.9425      2.00000
     12     -35.9010      2.00000
     13     -35.8648      2.00000
     14     -35.8245      2.00000
     15     -35.7972      2.00000
     16     -35.7699      2.00000
     17     -35.7628      2.00000
     18     -35.7498      2.00000
     19     -35.7387      2.00000
     20     -35.7384      2.00000
     21     -35.7360      2.00000
     22     -35.7347      2.00000
     23     -35.7341      2.00000
     24     -35.7306      2.00000
     25     -35.7283      2.00000
     26     -35.7267      2.00000
     27     -35.7246      2.00000
     28     -35.7240      2.00000
     29     -35.7177      2.00000
     30     -35.7158      2.00000
     31     -18.3224      2.00000
     32     -18.3080      2.00000
     33     -18.2984      2.00000
     34     -18.2921      2.00000
     35     -18.2832      2.00000
     36     -18.2765      2.00000
     37     -18.2599      2.00000
     38     -18.2457      2.00000
     39     -18.2274      2.00000
     40     -18.2164      2.00000
     41     -18.2054      2.00000
     42     -18.2037      2.00000
     43     -18.1640      2.00000
     44     -18.1542      2.00000
     45     -18.1343      2.00000
     46     -18.1309      2.00000
     47     -18.1153      2.00000
     48     -18.0334      2.00000
     49     -17.4147      2.00000
     50     -17.4007      2.00000
     51     -17.3703      2.00000
     52     -17.3653      2.00000
     53     -17.3501      2.00000
     54     -17.3467      2.00000
     55     -17.2767      2.00000
     56     -17.2517      2.00000
     57     -17.2446      2.00000
     58     -17.2284      2.00000
     59     -17.2248      2.00000
     60     -17.2175      2.00000
     61     -17.2116      2.00000
     62     -17.2005      2.00000
     63     -17.1944      2.00000
     64     -17.1802      2.00000
     65     -17.1750      2.00000
     66     -17.1635      2.00000
     67     -17.1534      2.00000
     68     -17.1470      2.00000
     69     -17.1391      2.00000
     70     -17.1311      2.00000
     71     -17.1245      2.00000
     72     -17.1193      2.00000
     73     -17.1141      2.00000
     74     -17.1122      2.00000
     75     -17.1044      2.00000
     76     -17.0818      2.00000
     77     -17.0767      2.00000
     78     -17.0608      2.00000
     79     -17.0570      2.00000
     80     -17.0503      2.00000
     81     -17.0451      2.00000
     82     -17.0417      2.00000
     83     -17.0408      2.00000
     84     -17.0365      2.00000
     85     -17.0156      2.00000
     86     -17.0099      2.00000
     87     -17.0040      2.00000
     88     -16.9950      2.00000
     89     -16.9877      2.00000
     90     -16.9760      2.00000
     91     -16.9621      2.00000
     92     -16.9557      2.00000
     93     -16.9475      2.00000
     94     -16.9355      2.00000
     95     -16.9236      2.00000
     96     -16.9192      2.00000
     97     -16.9182      2.00000
     98     -16.9039      2.00000
     99     -16.8992      2.00000
    100     -16.8967      2.00000
    101     -16.8915      2.00000
    102     -16.8874      2.00000
    103     -16.8860      2.00000
    104     -16.8769      2.00000
    105     -16.8699      2.00000
    106     -16.8675      2.00000
    107     -16.8614      2.00000
    108     -16.8582      2.00000
    109     -16.8550      2.00000
    110     -16.8525      2.00000
    111     -16.8480      2.00000
    112     -16.8401      2.00000
    113     -16.8369      2.00000
    114     -16.8306      2.00000
    115     -16.8176      2.00000
    116     -16.8050      2.00000
    117     -16.8009      2.00000
    118     -16.7982      2.00000
    119     -16.7927      2.00000
    120     -16.7863      2.00000
    121     -16.7803      2.00000
    122     -16.7636      2.00000
    123     -16.7306      2.00000
    124     -16.7241      2.00000
    125     -16.7178      2.00000
    126     -16.7113      2.00000
    127     -16.6879      2.00000
    128     -16.6777      2.00000
    129     -16.6629      2.00000
    130     -16.6563      2.00000
    131     -16.6434      2.00000
    132     -16.6369      2.00000
    133     -16.6252      2.00000
    134     -16.6251      2.00000
    135     -16.6216      2.00000
    136     -16.6174      2.00000
    137     -16.6031      2.00000
    138     -16.5990      2.00000
    139     -15.5219      2.00000
    140     -15.4877      2.00000
    141     -15.4304      2.00000
    142     -15.4266      2.00000
    143     -15.4226      2.00000
    144     -15.4191      2.00000
    145     -15.3908      2.00000
    146     -15.3817      2.00000
    147     -15.3646      2.00000
    148     -15.3492      2.00000
    149     -15.3460      2.00000
    150     -15.3368      2.00000
    151     -15.3341      2.00000
    152     -15.3286      2.00000
    153     -15.3177      2.00000
    154     -15.3107      2.00000
    155     -15.3067      2.00000
    156     -15.2981      2.00000
    157     -15.2699      2.00000
    158     -15.2609      2.00000
    159     -15.2508      2.00000
    160     -15.2422      2.00000
    161     -15.2213      2.00000
    162     -15.2144      2.00000
    163     -15.2099      2.00000
    164     -15.2073      2.00000
    165     -15.2014      2.00000
    166     -15.1950      2.00000
    167     -15.1708      2.00000
    168     -15.1674      2.00000
    169     -15.1648      2.00000
    170     -15.1563      2.00000
    171     -15.1384      2.00000
    172     -15.1317      2.00000
    173     -15.1181      2.00000
    174     -15.1113      2.00000
    175     -15.1045      2.00000
    176     -15.0919      2.00000
    177     -15.0820      2.00000
    178     -15.0795      2.00000
    179     -15.0766      2.00000
    180     -15.0673      2.00000
    181     -15.0669      2.00000
    182     -15.0599      2.00000
    183     -15.0537      2.00000
    184     -15.0510      2.00000
    185     -15.0484      2.00000
    186     -15.0422      2.00000
    187     -15.0322      2.00000
    188     -15.0015      2.00000
    189     -14.9970      2.00000
    190     -14.9732      2.00000
    191     -14.9621      2.00000
    192     -14.9511      2.00000
    193     -14.9050      2.00000
    194     -14.7872      2.00000
    195     -14.7784      2.00000
    196     -14.6713      2.00000
    197     -14.6378      2.00000
    198     -14.5887      2.00000
    199      -5.1990      2.00000
    200      -5.1218      2.00000
    201      -5.0859      2.00000
    202      -5.0813      2.00000
    203      -5.0029      2.00000
    204      -4.9979      2.00000
    205      -4.9938      2.00000
    206      -4.9370      2.00000
    207      -4.9242      2.00000
    208      -4.9227      2.00000
    209      -4.9156      2.00000
    210      -4.9042      2.00000
    211      -4.8509      2.00000
    212      -4.8448      2.00000
    213      -4.8236      2.00000
    214      -4.7887      2.00000
    215      -4.7874      2.00000
    216      -4.7379      2.00000
    217      -3.3015      2.00000
    218      -3.2756      2.00000
    219      -3.2438      2.00000
    220      -3.2114      2.00000
    221      -3.2097      2.00000
    222      -3.1930      2.00000
    223      -3.1870      2.00000
    224      -3.0220      2.00000
    225      -3.0042      2.00000
    226      -2.9866      2.00000
    227      -2.9702      2.00000
    228      -2.9654      2.00000
    229      -2.9520      2.00000
    230      -2.9387      2.00000
    231      -2.8880      2.00000
    232      -2.8797      2.00000
    233      -2.8753      2.00000
    234      -2.8658      2.00000
    235      -2.8616      2.00000
    236      -2.8545      2.00000
    237      -2.8404      2.00000
    238      -2.8260      2.00000
    239      -2.8070      2.00000
    240      -2.8040      2.00000
    241      -2.7970      2.00000
    242      -2.7880      2.00000
    243      -2.7253      2.00000
    244      -2.6888      2.00000
    245      -2.6619      2.00000
    246      -2.6413      2.00000
    247      -2.6337      2.00000
    248      -2.6235      2.00000
    249      -2.6151      2.00000
    250      -2.6104      2.00000
    251      -2.5912      2.00000
    252      -2.5854      2.00000
    253      -2.5476      2.00000
    254      -2.5333      2.00000
    255      -2.4939      2.00000
    256      -2.4820      2.00000
    257      -2.4608      2.00000
    258      -2.4544      2.00000
    259      -2.4439      2.00000
    260      -2.4350      2.00000
    261      -2.4298      2.00000
    262      -2.4238      2.00000
    263      -2.4056      2.00000
    264      -2.3789      2.00000
    265      -2.3693      2.00000
    266      -2.3498      2.00000
    267      -2.3445      2.00000
    268      -2.3437      2.00000
    269      -2.3254      2.00000
    270      -2.3231      2.00000
    271      -2.2895      2.00000
    272      -2.2812      2.00000
    273      -2.2197      2.00000
    274      -2.0400      2.00000
    275      -1.8970      2.00000
    276      -1.7311      2.00000
    277      -1.0627      2.00000
    278      -1.0036      2.00000
    279      -0.9950      2.00000
    280      -0.9884      2.00000
    281      -0.9734      2.00000
    282      -0.9727      2.00000
    283      -0.9525      2.00000
    284      -0.8485      2.00000
    285      -0.8354      2.00000
    286      -0.8133      2.00000
    287      -0.7989      2.00000
    288      -0.7921      2.00000
    289      -0.7828      2.00000
    290      -0.7777      2.00000
    291      -0.7594      2.00000
    292      -0.6787      2.00000
    293      -0.6714      2.00000
    294      -0.6180      2.00000
    295      -0.6124      2.00000
    296      -0.5975      2.00000
    297      -0.5804      2.00000
    298      -0.5674      2.00000
    299      -0.5631      2.00000
    300      -0.5567      2.00000
    301      -0.5479      2.00000
    302      -0.5404      2.00000
    303      -0.5308      2.00000
    304      -0.4935      2.00000
    305      -0.4917      2.00000
    306      -0.4781      2.00000
    307      -0.4719      2.00000
    308      -0.4655      2.00000
    309      -0.4562      2.00000
    310      -0.4508      2.00000
    311      -0.4356      2.00000
    312      -0.4228      2.00000
    313      -0.4100      2.00000
    314      -0.3983      2.00000
    315      -0.3924      2.00000
    316      -0.3516      2.00000
    317      -0.3465      2.00000
    318      -0.3313      2.00000
    319      -0.3214      2.00000
    320      -0.3131      2.00000
    321      -0.3095      2.00000
    322      -0.2933      2.00000
    323      -0.2729      2.00000
    324      -0.2520      2.00000
    325      -0.2503      2.00000
    326      -0.2448      2.00000
    327      -0.2165      2.00000
    328      -0.1918      2.00000
    329      -0.1897      2.00000
    330      -0.1514      2.00000
    331      -0.1038      2.00000
    332      -0.0888      2.00000
    333      -0.0501      2.00000
    334      -0.0480      2.00000
    335      -0.0422      2.00000
    336      -0.0302      2.00000
    337       0.0368      2.00000
    338       0.0412      2.00000
    339       0.0748      2.00000
    340       0.0908      2.00000
    341       0.1017      2.00000
    342       0.1122      2.00000
    343       0.1473      2.00000
    344       0.1544      2.00000
    345       0.1651      2.00000
    346       0.1726      2.00000
    347       0.1779      2.00000
    348       0.1837      2.00000
    349       0.2128      2.00000
    350       0.2168      2.00000
    351       0.2263      2.00000
    352       0.2351      2.00000
    353       0.2737      2.00000
    354       0.3114      2.00000
    355       0.3154      2.00000
    356       0.3354      2.00000
    357       0.3402      2.00000
    358       0.4192      2.00000
    359       0.4306      2.00000
    360       0.4634      2.00000
    361       0.4834      2.00000
    362       0.4950      2.00000
    363       0.5005      2.00000
    364       0.5097      2.00000
    365       0.5181      2.00000
    366       0.5634      2.00000
    367       0.8733      2.00000
    368       0.9040      2.00000
    369       0.9111      2.00000
    370       0.9205      2.00000
    371       0.9248      2.00000
    372       0.9575      2.00000
    373       0.9974      2.00000
    374       1.0358      2.00000
    375       1.0526      2.00000
    376       1.0876      2.00000
    377       1.0999      2.00000
    378       1.1088      2.00000
    379       1.1238      2.00000
    380       1.1414      2.00000
    381       1.1460      2.00000
    382       1.1638      2.00000
    383       1.1815      2.00000
    384       1.1952      2.00000
    385       1.2007      2.00000
    386       1.2122      2.00000
    387       1.2227      2.00000
    388       1.2317      2.00000
    389       1.2511      2.00000
    390       1.2555      2.00000
    391       1.2626      2.00000
    392       1.2737      2.00000
    393       1.2897      2.00000
    394       1.2921      2.00000
    395       1.3060      2.00000
    396       1.3190      2.00000
    397       1.3354      2.00000
    398       1.3409      2.00000
    399       1.3559      2.00000
    400       1.3612      2.00000
    401       1.3724      2.00000
    402       1.3874      2.00000
    403       1.4061      2.00000
    404       1.4094      2.00000
    405       1.4389      2.00000
    406       1.4456      2.00000
    407       1.4614      2.00000
    408       1.4688      2.00000
    409       1.4820      2.00000
    410       1.4985      2.00000
    411       1.5061      2.00000
    412       1.5175      2.00000
    413       1.5450      2.00000
    414       1.5488      2.00000
    415       1.5620      2.00000
    416       1.5766      2.00000
    417       1.5803      2.00000
    418       1.5850      2.00000
    419       1.5923      2.00000
    420       1.6041      2.00000
    421       1.6105      2.00000
    422       1.6279      2.00000
    423       1.6380      2.00000
    424       1.6680      2.00000
    425       1.6735      2.00000
    426       1.7402      2.00000
    427       1.7689      2.00000
    428       1.7758      2.00000
    429       1.7887      2.00000
    430       1.7991      2.00000
    431       1.8068      2.00000
    432       1.8195      2.00000
    433       7.6576      0.00000
    434       8.0766      0.00000
    435       8.1049      0.00000
    436       8.1601      0.00000
    437       8.2649      0.00000
    438       8.4064      0.00000
    439       8.4352      0.00000
    440       8.4529      0.00000
    441       8.4656      0.00000
    442       8.4834      0.00000
    443       8.5152      0.00000
    444       8.5620      0.00000
    445       8.5675      0.00000
    446       8.6154      0.00000
    447       8.6375      0.00000
    448       8.6527      0.00000
    449       8.7006      0.00000
    450       8.7440      0.00000
    451       8.7773      0.00000
    452       8.7833      0.00000
    453       8.8126      0.00000
    454       8.8328      0.00000
    455       8.8601      0.00000
    456       8.8650      0.00000
    457       8.8832      0.00000
    458       8.9128      0.00000
    459       8.9297      0.00000
    460       8.9381      0.00000
    461       8.9725      0.00000
    462       8.9834      0.00000
    463       8.9878      0.00000
    464       9.0123      0.00000
    465       9.0236      0.00000
    466       9.0559      0.00000
    467       9.0816      0.00000
    468       9.0940      0.00000
    469       9.1242      0.00000
    470       9.1328      0.00000
    471       9.1425      0.00000
    472       9.1628      0.00000
    473       9.1722      0.00000
    474       9.1789      0.00000
    475       9.2074      0.00000
    476       9.2348      0.00000
    477       9.2391      0.00000
    478       9.2521      0.00000
    479       9.2621      0.00000
    480       9.2742      0.00000
    481       9.3016      0.00000
    482       9.3068      0.00000
    483       9.3189      0.00000
    484       9.3350      0.00000
    485       9.3419      0.00000
    486       9.3587      0.00000
    487       9.3596      0.00000
    488       9.3826      0.00000
    489       9.3882      0.00000
    490       9.3976      0.00000
    491       9.4042      0.00000
    492       9.4116      0.00000
    493       9.4274      0.00000
    494       9.4289      0.00000
    495       9.4415      0.00000
    496       9.4508      0.00000
    497       9.4563      0.00000
    498       9.4658      0.00000
    499       9.4829      0.00000
    500       9.4861      0.00000
    501       9.5004      0.00000
    502       9.5162      0.00000
    503       9.5307      0.00000
    504       9.5395      0.00000
    505       9.5568      0.00000
    506       9.5692      0.00000
    507       9.5970      0.00000
    508       9.6171      0.00000
    509       9.6400      0.00000
    510       9.6607      0.00000
    511       9.6756      0.00000
    512       9.6772      0.00000
    513       9.7088      0.00000
    514       9.7241      0.00000
    515       9.7445      0.00000
    516       9.7523      0.00000
    517       9.7669      0.00000
    518       9.7983      0.00000
    519       9.8069      0.00000
    520       9.8258      0.00000
    521       9.8314      0.00000
    522       9.8628      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0851      2.00000
      2     -36.0646      2.00000
      3     -36.0296      2.00000
      4     -35.9934      2.00000
      5     -35.9862      2.00000
      6     -35.9783      2.00000
      7     -35.9736      2.00000
      8     -35.9692      2.00000
      9     -35.9638      2.00000
     10     -35.9543      2.00000
     11     -35.9425      2.00000
     12     -35.9010      2.00000
     13     -35.8648      2.00000
     14     -35.8245      2.00000
     15     -35.7972      2.00000
     16     -35.7699      2.00000
     17     -35.7628      2.00000
     18     -35.7498      2.00000
     19     -35.7387      2.00000
     20     -35.7384      2.00000
     21     -35.7360      2.00000
     22     -35.7348      2.00000
     23     -35.7341      2.00000
     24     -35.7306      2.00000
     25     -35.7283      2.00000
     26     -35.7267      2.00000
     27     -35.7246      2.00000
     28     -35.7240      2.00000
     29     -35.7177      2.00000
     30     -35.7158      2.00000
     31     -18.3294      2.00000
     32     -18.3054      2.00000
     33     -18.3003      2.00000
     34     -18.2906      2.00000
     35     -18.2839      2.00000
     36     -18.2766      2.00000
     37     -18.2395      2.00000
     38     -18.2350      2.00000
     39     -18.2265      2.00000
     40     -18.2231      2.00000
     41     -18.2193      2.00000
     42     -18.2066      2.00000
     43     -18.1701      2.00000
     44     -18.1647      2.00000
     45     -18.1263      2.00000
     46     -18.1245      2.00000
     47     -18.1218      2.00000
     48     -18.0292      2.00000
     49     -17.4181      2.00000
     50     -17.4005      2.00000
     51     -17.3685      2.00000
     52     -17.3664      2.00000
     53     -17.3508      2.00000
     54     -17.3466      2.00000
     55     -17.2567      2.00000
     56     -17.2496      2.00000
     57     -17.2437      2.00000
     58     -17.2253      2.00000
     59     -17.2236      2.00000
     60     -17.2187      2.00000
     61     -17.2107      2.00000
     62     -17.1998      2.00000
     63     -17.1954      2.00000
     64     -17.1790      2.00000
     65     -17.1755      2.00000
     66     -17.1612      2.00000
     67     -17.1542      2.00000
     68     -17.1483      2.00000
     69     -17.1429      2.00000
     70     -17.1378      2.00000
     71     -17.1281      2.00000
     72     -17.1161      2.00000
     73     -17.1154      2.00000
     74     -17.1105      2.00000
     75     -17.1058      2.00000
     76     -17.0865      2.00000
     77     -17.0767      2.00000
     78     -17.0665      2.00000
     79     -17.0574      2.00000
     80     -17.0524      2.00000
     81     -17.0511      2.00000
     82     -17.0478      2.00000
     83     -17.0356      2.00000
     84     -17.0306      2.00000
     85     -17.0190      2.00000
     86     -17.0094      2.00000
     87     -17.0073      2.00000
     88     -16.9932      2.00000
     89     -16.9885      2.00000
     90     -16.9732      2.00000
     91     -16.9576      2.00000
     92     -16.9520      2.00000
     93     -16.9394      2.00000
     94     -16.9389      2.00000
     95     -16.9307      2.00000
     96     -16.9180      2.00000
     97     -16.9107      2.00000
     98     -16.9067      2.00000
     99     -16.9019      2.00000
    100     -16.8960      2.00000
    101     -16.8909      2.00000
    102     -16.8881      2.00000
    103     -16.8853      2.00000
    104     -16.8781      2.00000
    105     -16.8731      2.00000
    106     -16.8718      2.00000
    107     -16.8671      2.00000
    108     -16.8581      2.00000
    109     -16.8551      2.00000
    110     -16.8523      2.00000
    111     -16.8491      2.00000
    112     -16.8419      2.00000
    113     -16.8362      2.00000
    114     -16.8294      2.00000
    115     -16.8204      2.00000
    116     -16.8053      2.00000
    117     -16.8017      2.00000
    118     -16.7926      2.00000
    119     -16.7874      2.00000
    120     -16.7827      2.00000
    121     -16.7787      2.00000
    122     -16.7568      2.00000
    123     -16.7291      2.00000
    124     -16.7270      2.00000
    125     -16.7122      2.00000
    126     -16.7101      2.00000
    127     -16.6927      2.00000
    128     -16.6722      2.00000
    129     -16.6698      2.00000
    130     -16.6606      2.00000
    131     -16.6451      2.00000
    132     -16.6377      2.00000
    133     -16.6268      2.00000
    134     -16.6229      2.00000
    135     -16.6191      2.00000
    136     -16.6189      2.00000
    137     -16.6035      2.00000
    138     -16.5996      2.00000
    139     -15.5215      2.00000
    140     -15.4859      2.00000
    141     -15.4391      2.00000
    142     -15.4270      2.00000
    143     -15.4183      2.00000
    144     -15.4138      2.00000
    145     -15.3922      2.00000
    146     -15.3845      2.00000
    147     -15.3715      2.00000
    148     -15.3555      2.00000
    149     -15.3536      2.00000
    150     -15.3441      2.00000
    151     -15.3374      2.00000
    152     -15.3190      2.00000
    153     -15.3087      2.00000
    154     -15.3081      2.00000
    155     -15.3016      2.00000
    156     -15.2994      2.00000
    157     -15.2626      2.00000
    158     -15.2599      2.00000
    159     -15.2562      2.00000
    160     -15.2451      2.00000
    161     -15.2137      2.00000
    162     -15.2125      2.00000
    163     -15.2096      2.00000
    164     -15.2071      2.00000
    165     -15.2015      2.00000
    166     -15.1954      2.00000
    167     -15.1768      2.00000
    168     -15.1752      2.00000
    169     -15.1690      2.00000
    170     -15.1584      2.00000
    171     -15.1281      2.00000
    172     -15.1268      2.00000
    173     -15.1169      2.00000
    174     -15.1106      2.00000
    175     -15.1045      2.00000
    176     -15.0963      2.00000
    177     -15.0922      2.00000
    178     -15.0837      2.00000
    179     -15.0723      2.00000
    180     -15.0710      2.00000
    181     -15.0658      2.00000
    182     -15.0604      2.00000
    183     -15.0530      2.00000
    184     -15.0474      2.00000
    185     -15.0426      2.00000
    186     -15.0398      2.00000
    187     -15.0373      2.00000
    188     -15.0033      2.00000
    189     -14.9992      2.00000
    190     -14.9744      2.00000
    191     -14.9538      2.00000
    192     -14.9478      2.00000
    193     -14.9053      2.00000
    194     -14.7864      2.00000
    195     -14.7749      2.00000
    196     -14.6710      2.00000
    197     -14.6379      2.00000
    198     -14.5882      2.00000
    199      -5.1945      2.00000
    200      -5.1258      2.00000
    201      -5.0847      2.00000
    202      -5.0797      2.00000
    203      -5.0096      2.00000
    204      -5.0019      2.00000
    205      -4.9956      2.00000
    206      -4.9306      2.00000
    207      -4.9262      2.00000
    208      -4.9208      2.00000
    209      -4.9111      2.00000
    210      -4.9058      2.00000
    211      -4.8559      2.00000
    212      -4.8476      2.00000
    213      -4.8228      2.00000
    214      -4.7880      2.00000
    215      -4.7854      2.00000
    216      -4.7372      2.00000
    217      -3.3418      2.00000
    218      -3.2899      2.00000
    219      -3.2475      2.00000
    220      -3.2197      2.00000
    221      -3.1987      2.00000
    222      -3.1956      2.00000
    223      -3.1705      2.00000
    224      -3.0043      2.00000
    225      -2.9838      2.00000
    226      -2.9741      2.00000
    227      -2.9691      2.00000
    228      -2.9579      2.00000
    229      -2.9551      2.00000
    230      -2.9328      2.00000
    231      -2.8984      2.00000
    232      -2.8918      2.00000
    233      -2.8767      2.00000
    234      -2.8690      2.00000
    235      -2.8618      2.00000
    236      -2.8549      2.00000
    237      -2.8465      2.00000
    238      -2.8263      2.00000
    239      -2.8183      2.00000
    240      -2.8013      2.00000
    241      -2.7944      2.00000
    242      -2.7836      2.00000
    243      -2.7339      2.00000
    244      -2.6839      2.00000
    245      -2.6587      2.00000
    246      -2.6465      2.00000
    247      -2.6403      2.00000
    248      -2.6185      2.00000
    249      -2.6121      2.00000
    250      -2.6067      2.00000
    251      -2.5877      2.00000
    252      -2.5748      2.00000
    253      -2.5622      2.00000
    254      -2.5404      2.00000
    255      -2.4959      2.00000
    256      -2.4802      2.00000
    257      -2.4692      2.00000
    258      -2.4536      2.00000
    259      -2.4456      2.00000
    260      -2.4306      2.00000
    261      -2.4235      2.00000
    262      -2.4178      2.00000
    263      -2.3957      2.00000
    264      -2.3842      2.00000
    265      -2.3689      2.00000
    266      -2.3520      2.00000
    267      -2.3449      2.00000
    268      -2.3309      2.00000
    269      -2.3266      2.00000
    270      -2.3232      2.00000
    271      -2.2817      2.00000
    272      -2.2736      2.00000
    273      -2.2137      2.00000
    274      -2.0431      2.00000
    275      -1.9000      2.00000
    276      -1.7239      2.00000
    277      -1.0617      2.00000
    278      -1.0033      2.00000
    279      -0.9926      2.00000
    280      -0.9830      2.00000
    281      -0.9773      2.00000
    282      -0.9707      2.00000
    283      -0.9534      2.00000
    284      -0.8429      2.00000
    285      -0.8339      2.00000
    286      -0.8226      2.00000
    287      -0.7978      2.00000
    288      -0.7928      2.00000
    289      -0.7777      2.00000
    290      -0.7731      2.00000
    291      -0.7480      2.00000
    292      -0.6909      2.00000
    293      -0.6685      2.00000
    294      -0.6223      2.00000
    295      -0.6136      2.00000
    296      -0.5959      2.00000
    297      -0.5735      2.00000
    298      -0.5704      2.00000
    299      -0.5615      2.00000
    300      -0.5549      2.00000
    301      -0.5506      2.00000
    302      -0.5331      2.00000
    303      -0.5308      2.00000
    304      -0.4941      2.00000
    305      -0.4867      2.00000
    306      -0.4771      2.00000
    307      -0.4731      2.00000
    308      -0.4726      2.00000
    309      -0.4542      2.00000
    310      -0.4452      2.00000
    311      -0.4387      2.00000
    312      -0.4282      2.00000
    313      -0.4087      2.00000
    314      -0.4002      2.00000
    315      -0.3945      2.00000
    316      -0.3508      2.00000
    317      -0.3431      2.00000
    318      -0.3304      2.00000
    319      -0.3223      2.00000
    320      -0.3163      2.00000
    321      -0.3049      2.00000
    322      -0.2993      2.00000
    323      -0.2846      2.00000
    324      -0.2515      2.00000
    325      -0.2472      2.00000
    326      -0.2437      2.00000
    327      -0.2126      2.00000
    328      -0.1985      2.00000
    329      -0.1943      2.00000
    330      -0.1550      2.00000
    331      -0.1025      2.00000
    332      -0.0915      2.00000
    333      -0.0506      2.00000
    334      -0.0462      2.00000
    335      -0.0407      2.00000
    336      -0.0328      2.00000
    337       0.0260      2.00000
    338       0.0519      2.00000
    339       0.0600      2.00000
    340       0.0983      2.00000
    341       0.1099      2.00000
    342       0.1148      2.00000
    343       0.1482      2.00000
    344       0.1537      2.00000
    345       0.1640      2.00000
    346       0.1673      2.00000
    347       0.1755      2.00000
    348       0.1892      2.00000
    349       0.2107      2.00000
    350       0.2144      2.00000
    351       0.2216      2.00000
    352       0.2314      2.00000
    353       0.2694      2.00000
    354       0.3094      2.00000
    355       0.3188      2.00000
    356       0.3355      2.00000
    357       0.3376      2.00000
    358       0.4228      2.00000
    359       0.4294      2.00000
    360       0.4557      2.00000
    361       0.4853      2.00000
    362       0.4878      2.00000
    363       0.5038      2.00000
    364       0.5091      2.00000
    365       0.5193      2.00000
    366       0.5642      2.00000
    367       0.8349      2.00000
    368       0.8828      2.00000
    369       0.9139      2.00000
    370       0.9341      2.00000
    371       0.9438      2.00000
    372       0.9647      2.00000
    373       1.0000      2.00000
    374       1.0420      2.00000
    375       1.0513      2.00000
    376       1.0897      2.00000
    377       1.0928      2.00000
    378       1.1007      2.00000
    379       1.1360      2.00000
    380       1.1401      2.00000
    381       1.1589      2.00000
    382       1.1790      2.00000
    383       1.1816      2.00000
    384       1.1920      2.00000
    385       1.1946      2.00000
    386       1.2071      2.00000
    387       1.2211      2.00000
    388       1.2349      2.00000
    389       1.2434      2.00000
    390       1.2583      2.00000
    391       1.2626      2.00000
    392       1.2704      2.00000
    393       1.2863      2.00000
    394       1.2929      2.00000
    395       1.3019      2.00000
    396       1.3209      2.00000
    397       1.3418      2.00000
    398       1.3467      2.00000
    399       1.3515      2.00000
    400       1.3621      2.00000
    401       1.3803      2.00000
    402       1.3885      2.00000
    403       1.4101      2.00000
    404       1.4162      2.00000
    405       1.4393      2.00000
    406       1.4479      2.00000
    407       1.4678      2.00000
    408       1.4782      2.00000
    409       1.4850      2.00000
    410       1.4907      2.00000
    411       1.5060      2.00000
    412       1.5260      2.00000
    413       1.5388      2.00000
    414       1.5455      2.00000
    415       1.5524      2.00000
    416       1.5647      2.00000
    417       1.5775      2.00000
    418       1.5896      2.00000
    419       1.5928      2.00000
    420       1.6074      2.00000
    421       1.6122      2.00000
    422       1.6276      2.00000
    423       1.6344      2.00000
    424       1.6625      2.00000
    425       1.6718      2.00000
    426       1.7390      2.00000
    427       1.7680      2.00000
    428       1.7750      2.00000
    429       1.7927      2.00000
    430       1.7989      2.00000
    431       1.8013      2.00000
    432       1.8217      2.00000
    433       7.6663      0.00000
    434       8.0883      0.00000
    435       8.1179      0.00000
    436       8.1591      0.00000
    437       8.2607      0.00000
    438       8.4122      0.00000
    439       8.4366      0.00000
    440       8.4622      0.00000
    441       8.4719      0.00000
    442       8.4829      0.00000
    443       8.5074      0.00000
    444       8.5561      0.00000
    445       8.5623      0.00000
    446       8.6087      0.00000
    447       8.6270      0.00000
    448       8.6618      0.00000
    449       8.6706      0.00000
    450       8.7508      0.00000
    451       8.7671      0.00000
    452       8.7962      0.00000
    453       8.8312      0.00000
    454       8.8558      0.00000
    455       8.8695      0.00000
    456       8.8788      0.00000
    457       8.8878      0.00000
    458       8.8991      0.00000
    459       8.9196      0.00000
    460       8.9326      0.00000
    461       8.9484      0.00000
    462       8.9781      0.00000
    463       8.9909      0.00000
    464       8.9947      0.00000
    465       9.0166      0.00000
    466       9.0642      0.00000
    467       9.0761      0.00000
    468       9.0918      0.00000
    469       9.1253      0.00000
    470       9.1329      0.00000
    471       9.1419      0.00000
    472       9.1578      0.00000
    473       9.1741      0.00000
    474       9.1866      0.00000
    475       9.2046      0.00000
    476       9.2187      0.00000
    477       9.2398      0.00000
    478       9.2470      0.00000
    479       9.2678      0.00000
    480       9.2831      0.00000
    481       9.2910      0.00000
    482       9.3132      0.00000
    483       9.3295      0.00000
    484       9.3441      0.00000
    485       9.3538      0.00000
    486       9.3604      0.00000
    487       9.3640      0.00000
    488       9.3796      0.00000
    489       9.3827      0.00000
    490       9.3958      0.00000
    491       9.4103      0.00000
    492       9.4150      0.00000
    493       9.4259      0.00000
    494       9.4358      0.00000
    495       9.4452      0.00000
    496       9.4565      0.00000
    497       9.4608      0.00000
    498       9.4705      0.00000
    499       9.4717      0.00000
    500       9.4838      0.00000
    501       9.4980      0.00000
    502       9.5060      0.00000
    503       9.5109      0.00000
    504       9.5438      0.00000
    505       9.5664      0.00000
    506       9.5750      0.00000
    507       9.5888      0.00000
    508       9.6022      0.00000
    509       9.6410      0.00000
    510       9.6504      0.00000
    511       9.6676      0.00000
    512       9.6925      0.00000
    513       9.7157      0.00000
    514       9.7172      0.00000
    515       9.7410      0.00000
    516       9.7468      0.00000
    517       9.7601      0.00000
    518       9.7847      0.00000
    519       9.8173      0.00000
    520       9.8338      0.00000
    521       9.8394      0.00000
    522       9.8544      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.032   0.085   0.049   0.041  -0.108  -0.062
  0.026  -0.032  -8.569   0.030   0.019  10.312  -0.041  -0.026
 -0.067   0.085   0.030  -8.648  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.588  -0.026   0.065  10.336
 -0.032   0.041  10.312  -0.041  -0.026 -12.259   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.088
  0.049  -0.062  -0.026   0.065  10.336   0.034  -0.088 -12.292
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.096   0.255   0.148  -0.041   0.112   0.065
  0.521   0.137  -0.090   0.239   0.138  -0.023   0.062   0.036
 -0.096  -0.090   2.214  -0.046  -0.038   0.267  -0.043  -0.029
  0.255   0.239  -0.046   2.385   0.103  -0.043   0.385   0.073
  0.148   0.138  -0.038   0.103   2.248  -0.028   0.073   0.294
 -0.041  -0.023   0.267  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.49: real time    0.49
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.19696-16858.29283-15861.83335    21.53129   -31.85604    40.96573
  Hartree  5620.44578  5605.73607  6057.88265    10.77454   -19.12471     5.51390
  E(xc)   -4053.08498 -4053.23974 -4048.52262     0.06798    -0.02412     0.26777
  Local   -2051.95970 -2014.47963 -3380.33545   -31.27760    51.00751   -29.83838
  n-local -2179.98629 -2180.94426 -2195.74346    -0.12453    -0.31122    -0.74896
  augment  1163.81173  1164.40574  1164.28531    -0.00470     0.03610    -0.98172
  Kinetic 15122.83783 15133.82380 15059.40080    -0.43446     0.31654   -15.21249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.17146   -44.02973   -45.90500     0.53253     0.04407    -0.03416
  in kB     -46.12770   -43.05549   -44.88926     0.52075     0.04309    -0.03340
  external pressure =      -44.69 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
 -----------------------------------------------------------------------------------------------
   0.879E+02 0.420E+01 0.104E+03   -.104E+03 0.622E+01 -.132E+03   0.158E+02 -.104E+02 0.274E+02   0.409E-04 0.466E-05 0.178E-03
   0.809E+02 -.163E+01 0.948E+02   -.956E+02 0.128E+02 -.123E+03   0.147E+02 -.112E+02 0.281E+02   -.237E-03 -.248E-04 0.196E-03
   0.899E+02 0.498E+01 0.111E+03   -.107E+03 0.469E+01 -.139E+03   0.167E+02 -.967E+01 0.273E+02   -.951E-04 0.185E-04 -.219E-03
   -.861E+02 -.429E+01 -.113E+03   0.101E+03 -.636E+01 0.140E+03   -.154E+02 0.107E+02 -.276E+02   -.256E-03 -.175E-03 -.180E-04
   -.822E+02 0.213E+01 -.942E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   0.682E-04 -.758E-04 -.234E-03
   -.839E+02 0.195E+00 -.993E+02   0.993E+02 -.111E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   -.145E-03 0.157E-04 0.201E-03
   -.469E+02 0.776E+02 0.106E+03   0.475E+02 -.977E+02 -.132E+03   -.593E+00 0.200E+02 0.269E+02   -.515E-03 0.252E-03 0.910E-04
   -.387E+02 0.741E+02 0.866E+02   0.364E+02 -.933E+02 -.114E+03   0.237E+01 0.192E+02 0.273E+02   -.547E-04 0.222E-03 0.106E-03
   -.490E+02 0.768E+02 0.110E+03   0.493E+02 -.965E+02 -.137E+03   -.249E+00 0.197E+02 0.271E+02   -.229E-03 0.194E-03 -.334E-03
   0.451E+02 -.785E+02 -.115E+03   -.463E+02 0.987E+02 0.142E+03   0.115E+01 -.202E+02 -.270E+02   0.264E-04 -.955E-04 0.949E-06
   0.392E+02 -.744E+02 -.936E+02   -.370E+02 0.935E+02 0.121E+03   -.218E+01 -.190E+02 -.277E+02   0.886E-04 -.271E-03 -.168E-03
   0.422E+02 -.756E+02 -.952E+02   -.407E+02 0.951E+02 0.122E+03   -.153E+01 -.195E+02 -.271E+02   0.306E-03 -.330E-03 0.390E-03
   -.399E+02 -.792E+02 0.106E+03   0.565E+02 0.895E+02 -.133E+03   -.165E+02 -.102E+02 0.272E+02   0.186E-03 -.976E-03 -.108E-03
   -.433E+02 -.692E+02 0.838E+02   0.607E+02 0.766E+02 -.111E+03   -.175E+02 -.738E+01 0.272E+02   0.538E-04 -.151E-03 -.286E-04
   -.406E+02 -.802E+02 0.111E+03   0.573E+02 0.901E+02 -.138E+03   -.167E+02 -.994E+01 0.272E+02   0.103E-03 -.272E-03 -.371E-03
   0.383E+02 0.798E+02 -.115E+03   -.546E+02 -.904E+02 0.142E+03   0.163E+02 0.106E+02 -.272E+02   0.129E-03 0.287E-03 0.219E-03
   0.428E+02 0.703E+02 -.941E+02   -.601E+02 -.778E+02 0.122E+03   0.173E+02 0.751E+01 -.278E+02   -.113E-03 0.277E-03 0.285E-05
   0.430E+02 0.733E+02 -.946E+02   -.603E+02 -.817E+02 0.122E+03   0.174E+02 0.833E+01 -.272E+02   0.563E-04 0.558E-03 0.435E-03
   -.853E+02 0.215E+01 0.952E+02   0.103E+03 -.117E+02 -.121E+03   -.181E+02 0.955E+01 0.261E+02   -.118E-03 -.193E-03 0.153E-03
   -.106E+03 -.761E+01 0.102E+03   0.125E+03 -.966E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   -.281E-03 -.279E-04 -.339E-03
   -.976E+02 -.539E+01 0.105E+03   0.116E+03 -.324E+01 -.132E+03   -.186E+02 0.862E+01 0.265E+02   0.126E-03 0.218E-03 -.979E-05
   0.869E+02 -.104E+00 -.104E+03   -.105E+03 0.986E+01 0.130E+03   0.179E+02 -.975E+01 -.264E+02   -.371E-03 -.418E-03 0.144E-03
   0.106E+03 0.832E+01 -.107E+03   -.126E+03 -.219E+00 0.133E+03   0.193E+02 -.810E+01 -.263E+02   0.388E-03 0.317E-03 -.987E-04
   0.909E+02 0.142E+01 -.957E+02   -.108E+03 0.879E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   -.142E-03 -.328E-04 -.173E-03
   0.431E+02 -.735E+02 0.959E+02   -.425E+02 0.925E+02 -.124E+03   -.591E+00 -.190E+02 0.278E+02   0.684E-05 0.177E-03 0.201E-03
   0.592E+02 -.863E+02 0.104E+03   -.610E+02 0.107E+03 -.130E+03   0.175E+01 -.202E+02 0.266E+02   -.372E-03 0.163E-03 -.148E-03
   0.532E+02 -.802E+02 0.105E+03   -.543E+02 0.100E+03 -.132E+03   0.102E+01 -.199E+02 0.268E+02   -.232E-03 0.157E-03 -.182E-04
   -.450E+02 0.737E+02 -.102E+03   0.448E+02 -.930E+02 0.130E+03   0.236E+00 0.193E+02 -.276E+02   0.577E-03 -.555E-03 0.628E-04
   -.596E+02 0.864E+02 -.106E+03   0.611E+02 -.107E+03 0.133E+03   -.156E+01 0.202E+02 -.266E+02   0.283E-03 -.160E-03 -.303E-03
   -.467E+02 0.765E+02 -.967E+02   0.463E+02 -.961E+02 0.124E+03   0.475E+00 0.196E+02 -.273E+02   0.271E-03 -.257E-03 -.260E-03
   0.429E+02 0.782E+02 0.952E+02   -.603E+02 -.876E+02 -.123E+03   0.174E+02 0.950E+01 0.274E+02   0.381E-04 -.175E-03 0.452E-03
   0.455E+02 0.961E+02 0.104E+03   -.624E+02 -.108E+03 -.130E+03   0.168E+02 0.117E+02 0.264E+02   0.150E-03 -.246E-03 -.424E-04
   0.439E+02 0.875E+02 0.105E+03   -.609E+02 -.986E+02 -.132E+03   0.170E+02 0.111E+02 0.266E+02   0.155E-03 -.268E-03 0.760E-04
   -.425E+02 -.782E+02 -.101E+03   0.599E+02 0.878E+02 0.128E+03   -.174E+02 -.965E+01 -.272E+02   -.777E-04 0.691E-03 0.835E-04
   -.459E+02 -.971E+02 -.106E+03   0.630E+02 0.109E+03 0.132E+03   -.171E+02 -.117E+02 -.264E+02   -.808E-04 0.424E-03 -.408E-03
   -.437E+02 -.794E+02 -.965E+02   0.611E+02 0.889E+02 0.124E+03   -.174E+02 -.944E+01 -.272E+02   0.215E-04 0.391E-03 -.342E-03
   -.615E+02 -.281E+02 0.398E+01   0.869E+02 0.479E+02 -.457E+01   -.254E+02 -.198E+02 0.590E+00   0.950E-04 -.203E-03 0.290E-03
   -.659E+02 -.243E+02 -.974E+00   0.920E+02 0.432E+02 -.365E+00   -.261E+02 -.189E+02 0.134E+01   -.837E-04 -.244E-04 -.203E-04
   -.634E+02 -.254E+02 0.101E+02   0.890E+02 0.449E+02 -.105E+02   -.257E+02 -.194E+02 0.445E+00   0.803E-04 -.441E-04 -.269E-03
   0.585E+02 0.312E+02 -.115E+02   -.838E+02 -.514E+02 0.119E+02   0.252E+02 0.202E+02 -.429E+00   0.874E-05 -.409E-04 0.143E-03
   0.642E+02 0.217E+02 0.106E+01   -.900E+02 -.406E+02 -.108E+00   0.258E+02 0.189E+02 -.951E+00   -.896E-05 -.628E-04 -.362E-03
   0.644E+02 0.262E+02 -.437E+00   -.903E+02 -.455E+02 0.124E+01   0.259E+02 0.193E+02 -.804E+00   0.712E-04 -.174E-03 0.583E-04
   0.562E+02 -.445E+02 -.158E+01   -.860E+02 0.569E+02 0.165E+01   0.298E+02 -.123E+02 -.665E-01   0.772E-04 -.883E-04 0.206E-03
   0.514E+02 -.433E+02 -.935E+01   -.807E+02 0.563E+02 0.874E+01   0.293E+02 -.130E+02 0.614E+00   -.285E-04 -.422E-04 -.307E-03
   0.542E+02 -.428E+02 0.773E+01   -.839E+02 0.554E+02 -.789E+01   0.297E+02 -.126E+02 0.156E+00   0.883E-04 0.765E-04 -.345E-03
   -.560E+02 0.460E+02 -.820E+01   0.860E+02 -.581E+02 0.818E+01   -.300E+02 0.121E+02 0.262E-01   0.504E-05 -.218E-04 0.409E-03
   -.513E+02 0.462E+02 0.471E+01   0.805E+02 -.591E+02 -.416E+01   -.292E+02 0.129E+02 -.553E+00   0.533E-04 0.390E-04 -.142E-04
   -.533E+02 0.412E+02 0.520E+01   0.830E+02 -.538E+02 -.493E+01   -.296E+02 0.126E+02 -.268E+00   0.533E-04 0.108E-03 0.204E-03
   0.556E+01 0.664E+02 0.866E-01   -.178E+01 -.985E+02 -.448E+00   -.378E+01 0.321E+02 0.362E+00   -.606E-05 -.487E-04 0.322E-03
   0.154E+02 0.676E+02 -.804E+01   -.118E+02 -.992E+02 0.760E+01   -.360E+01 0.316E+02 0.445E+00   -.126E-03 0.433E-04 -.112E-03
   0.853E+01 0.671E+02 0.792E+01   -.451E+01 -.991E+02 -.819E+01   -.401E+01 0.320E+02 0.271E+00   -.120E-03 -.595E-04 -.280E-03
   -.362E+01 -.657E+02 -.874E+01   -.148E+00 0.979E+02 0.920E+01   0.377E+01 -.321E+02 -.459E+00   0.166E-03 0.715E-04 0.228E-03
   -.121E+02 -.659E+02 0.401E+01   0.858E+01 0.977E+02 -.326E+01   0.350E+01 -.318E+02 -.750E+00   -.154E-03 -.780E-04 -.322E-03
   -.112E+02 -.682E+02 0.430E+01   0.725E+01 0.100E+03 -.398E+01   0.398E+01 -.319E+02 -.330E+00   -.156E-03 0.699E-04 0.805E-04
   -.873E+02 0.139E+02 -.839E+01   0.116E+03 0.673E+00 0.973E+01   -.285E+02 -.146E+02 -.134E+01   -.945E-04 -.957E-05 0.864E-03
   -.857E+02 0.113E+02 -.211E+02   0.114E+03 0.343E+01 0.239E+02   -.284E+02 -.147E+02 -.280E+01   0.321E-04 0.453E-05 -.428E-03
   -.849E+02 0.120E+02 0.418E+01   0.113E+03 0.295E+01 -.393E+01   -.283E+02 -.149E+02 -.245E+00   -.252E-04 -.861E-04 -.996E-04
   0.893E+02 -.152E+02 0.306E+01   -.118E+03 0.881E+00 -.510E+01   0.287E+02 0.143E+02 0.205E+01   -.826E-04 0.776E-04 0.126E-03
   0.883E+02 -.125E+02 0.148E+02   -.117E+03 -.214E+01 -.171E+02   0.287E+02 0.147E+02 0.228E+01   -.982E-04 -.678E-04 -.217E-03
   0.846E+02 -.109E+02 0.134E+02   -.113E+03 -.411E+01 -.153E+02   0.283E+02 0.150E+02 0.185E+01   0.212E-04 -.215E-04 -.282E-03
   0.345E+02 -.751E+02 0.611E+01   -.618E+02 0.917E+02 -.684E+01   0.273E+02 -.165E+02 0.724E+00   0.338E-04 0.118E-03 0.109E-02
   0.323E+02 -.837E+02 -.128E+02   -.594E+02 0.101E+03 0.144E+02   0.271E+02 -.177E+02 -.165E+01   0.514E-04 -.112E-03 0.813E-04
   0.326E+02 -.791E+02 0.807E+01   -.596E+02 0.961E+02 -.834E+01   0.271E+02 -.170E+02 0.272E+00   0.932E-04 0.133E-03 0.924E-04
   -.350E+02 0.717E+02 -.171E+02   0.623E+02 -.878E+02 0.183E+02   -.273E+02 0.162E+02 -.122E+01   -.480E-05 0.988E-04 0.189E-04
   -.341E+02 0.825E+02 0.113E+02   0.611E+02 -.100E+03 -.131E+02   -.270E+02 0.176E+02 0.183E+01   -.877E-04 0.224E-04 -.640E-03
   -.322E+02 0.810E+02 0.647E+01   0.594E+02 -.983E+02 -.734E+01   -.272E+02 0.173E+02 0.879E+00   0.139E-03 -.550E-04 -.365E-03
   0.478E+02 0.667E+02 -.700E+00   -.486E+02 -.986E+02 0.511E+00   0.770E+00 0.319E+02 0.180E+00   0.617E-04 -.708E-05 0.102E-02
   0.562E+02 0.738E+02 -.152E+02   -.579E+02 -.106E+03 0.171E+02   0.177E+01 0.324E+02 -.194E+01   -.412E-04 0.468E-04 0.851E-04
   0.524E+02 0.677E+02 0.634E+01   -.537E+02 -.997E+02 -.636E+01   0.123E+01 0.319E+02 0.180E-01   -.321E-04 0.107E-03 0.398E-04
   -.437E+02 -.666E+02 -.585E+01   0.442E+02 0.984E+02 0.611E+01   -.428E+00 -.317E+02 -.251E+00   0.124E-04 0.403E-05 0.645E-04
   -.541E+02 -.710E+02 0.123E+02   0.557E+02 0.103E+03 -.143E+02   -.165E+01 -.322E+02 0.203E+01   0.547E-04 -.271E-04 -.457E-03
   -.538E+02 -.703E+02 0.936E+01   0.551E+02 0.103E+03 -.106E+02   -.132E+01 -.322E+02 0.123E+01   -.488E-04 -.141E-04 -.276E-03
   0.131E+02 0.106E+01 0.429E+02   -.222E+02 -.168E+01 -.749E+02   0.907E+01 0.617E+00 0.320E+02   -.340E-03 0.561E-04 -.887E-03
   -.291E+01 -.457E+00 -.511E+02   0.435E+01 0.588E+00 0.829E+02   -.145E+01 -.132E+00 -.318E+02   0.137E-03 0.102E-04 0.640E-04
   -.263E+00 -.978E-01 0.320E+02   0.119E+00 0.140E+00 -.649E+02   0.144E+00 -.425E-01 0.329E+02   0.446E-05 -.328E-05 -.108E-02
   -.299E+02 -.350E+01 -.425E+02   0.479E+02 0.480E+01 0.704E+02   -.180E+02 -.131E+01 -.280E+02   -.431E-03 -.241E-04 -.435E-03
   0.135E-01 0.608E-01 0.464E+02   -.147E+00 -.667E-01 -.789E+02   0.134E+00 0.565E-02 0.324E+02   -.389E-04 0.360E-04 0.820E-03
   0.124E+01 0.156E+00 0.372E+02   -.221E+01 -.230E+00 -.695E+02   0.976E+00 0.733E-01 0.323E+02   0.943E-05 0.213E-04 0.152E-02
   0.101E+03 0.489E+02 0.485E+01   -.994E+02 -.492E+02 -.496E+01   -.202E+01 0.351E+00 0.105E+00   -.162E-03 -.927E-04 0.555E-03
   0.108E+03 0.496E+02 -.244E+02   -.106E+03 -.506E+02 0.244E+02   -.187E+01 0.108E+01 0.302E-01   -.114E-04 -.601E-04 -.363E-03
   0.106E+03 0.495E+02 0.158E+02   -.104E+03 -.501E+02 -.157E+02   -.199E+01 0.615E+00 -.167E+00   -.114E-03 -.137E-03 -.608E-03
   -.956E+02 -.531E+02 -.183E+02   0.936E+02 0.531E+02 0.185E+02   0.200E+01 0.540E-01 -.137E+00   -.108E-03 -.831E-04 0.338E-03
   -.109E+03 -.524E+02 0.207E+02   0.107E+03 0.534E+02 -.205E+02   0.186E+01 -.100E+01 -.142E+00   -.242E-04 -.148E-03 -.361E-03
   -.106E+03 -.477E+02 0.107E+02   0.104E+03 0.484E+02 -.107E+02   0.193E+01 -.789E+00 -.494E-02   -.116E-03 -.241E-03 0.203E-03
   -.864E+02 0.688E+02 0.454E+01   0.860E+02 -.668E+02 -.458E+01   0.412E+00 -.206E+01 0.439E-01   0.384E-03 0.460E-04 0.712E-03
   -.999E+02 0.692E+02 -.285E+02   0.999E+02 -.671E+02 0.284E+02   0.257E-02 -.208E+01 0.102E+00   0.764E-05 0.475E-04 -.117E-03
   -.939E+02 0.684E+02 0.153E+02   0.935E+02 -.663E+02 -.151E+02   0.410E+00 -.205E+01 -.162E+00   0.238E-03 -.414E-04 -.557E-03
   0.876E+02 -.691E+02 -.207E+02   -.870E+02 0.670E+02 0.204E+02   -.653E+00 0.210E+01 0.324E+00   0.225E-03 -.539E-04 0.420E-03
   0.974E+02 -.707E+02 0.218E+02   -.974E+02 0.685E+02 -.217E+02   -.203E-01 0.217E+01 -.162E+00   0.204E-03 0.330E-05 -.517E-03
   0.973E+02 -.674E+02 0.131E+02   -.970E+02 0.654E+02 -.131E+02   -.327E+00 0.201E+01 -.515E-01   0.165E-03 0.454E-04 0.131E-03
   -.997E+01 -.112E+03 0.489E+01   0.856E+01 0.110E+03 -.517E+01   0.140E+01 0.148E+01 0.276E+00   -.419E-04 0.165E-03 0.738E-03
   -.133E+02 -.120E+03 -.266E+02   0.114E+02 0.119E+03 0.265E+02   0.186E+01 0.107E+01 0.136E+00   -.492E-04 0.866E-04 -.191E-03
   -.106E+02 -.117E+03 0.148E+02   0.904E+01 0.116E+03 -.147E+02   0.154E+01 0.142E+01 -.116E+00   -.133E-03 0.108E-03 -.496E-03
   0.720E+01 0.110E+03 -.174E+02   -.590E+01 -.108E+03 0.177E+02   -.130E+01 -.169E+01 -.351E+00   -.319E-04 0.725E-04 0.268E-03
   0.991E+01 0.121E+03 0.217E+02   -.808E+01 -.120E+03 -.215E+02   -.183E+01 -.112E+01 -.183E+00   -.102E-03 0.696E-04 -.499E-03
   0.119E+02 0.116E+03 0.123E+02   -.103E+02 -.115E+03 -.122E+02   -.163E+01 -.128E+01 -.959E-01   -.135E-03 0.245E-03 0.216E-03
   0.121E+02 0.538E+01 -.674E+02   -.118E+02 -.519E+01 0.676E+02   -.316E+00 -.181E+00 -.182E+00   0.225E-04 -.237E-04 0.599E-04
   -.848E+00 0.263E+00 -.336E+02   0.844E+00 -.246E+00 0.341E+02   0.474E-02 -.152E-01 -.456E+00   0.241E-04 0.779E-05 -.558E-03
   -.204E+01 -.521E+00 -.469E+02   0.201E+01 0.592E+00 0.471E+02   0.298E-01 -.698E-01 -.250E+00   0.107E-04 -.146E-03 0.495E-03
   0.307E+01 0.223E+01 0.288E+02   -.304E+01 -.238E+01 -.293E+02   -.364E-01 0.149E+00 0.472E+00   -.441E-04 -.498E-04 0.697E-04
   0.656E+00 -.333E+00 0.644E+02   -.651E+00 0.315E+00 -.645E+02   -.617E-02 0.157E-01 0.116E+00   -.210E-05 0.109E-03 -.724E-03
   -.691E+01 -.461E+01 0.551E+02   0.672E+01 0.451E+01 -.554E+02   0.188E+00 0.102E+00 0.265E+00   -.396E-04 0.164E-03 0.405E-03
   0.407E+01 0.693E+01 -.566E+02   -.398E+01 -.693E+01 0.568E+02   -.857E-01 0.107E-02 -.215E+00   -.406E-04 0.447E-04 0.745E-03
   0.129E+01 0.501E+01 -.506E+02   -.130E+01 -.498E+01 0.506E+02   0.134E-01 -.315E-01 -.205E-01   0.351E-04 -.643E-04 -.428E-03
   -.487E+00 0.122E+01 -.435E+02   0.477E+00 -.118E+01 0.436E+02   0.104E-01 -.445E-01 -.155E+00   -.169E-04 0.185E-04 -.200E-03
   -.672E+01 -.627E+01 0.427E+02   0.655E+01 0.631E+01 -.430E+02   0.171E+00 -.470E-01 0.255E+00   -.490E-04 0.109E-03 0.772E-03
   0.164E+01 -.131E+01 0.466E+02   -.160E+01 0.125E+01 -.466E+02   -.420E-01 0.505E-01 -.384E-01   -.116E-04 0.505E-04 -.488E-03
   -.155E+01 -.283E+01 0.593E+02   0.154E+01 0.281E+01 -.595E+02   0.152E-01 0.137E-01 0.169E+00   -.236E-04 -.839E-04 -.185E-03
   0.845E+01 0.407E+02 -.209E+01   -.937E+01 -.401E+02 0.207E+01   0.918E+00 -.600E+00 0.145E-01   -.147E-03 -.154E-03 0.419E-03
   0.969E+01 0.381E+02 -.846E+01   -.109E+02 -.374E+02 0.835E+01   0.117E+01 -.788E+00 0.107E+00   -.138E-05 0.771E-04 -.145E-03
   0.976E+01 0.410E+02 0.660E+01   -.108E+02 -.403E+02 -.643E+01   0.109E+01 -.675E+00 -.172E+00   -.103E-03 -.192E-04 -.229E-03
   -.729E+01 -.387E+02 -.362E+01   0.811E+01 0.382E+02 0.383E+01   -.822E+00 0.484E+00 -.213E+00   -.140E-03 -.878E-04 0.185E-03
   -.862E+01 -.396E+02 0.631E+01   0.968E+01 0.388E+02 -.618E+01   -.106E+01 0.796E+00 -.132E+00   -.946E-04 -.240E-04 -.305E-03
   -.983E+01 -.397E+02 0.556E+01   0.109E+02 0.390E+02 -.549E+01   -.105E+01 0.682E+00 -.752E-01   0.362E-04 -.105E-04 0.693E-04
   -.383E+02 -.108E+02 0.272E+01   0.383E+02 0.953E+01 -.260E+01   -.637E-02 0.127E+01 -.126E+00   0.109E-03 -.100E-03 0.417E-03
   -.404E+02 -.142E+02 -.848E+01   0.402E+02 0.129E+02 0.838E+01   0.223E+00 0.128E+01 0.972E-01   0.112E-03 0.768E-05 -.363E-04
   -.405E+02 -.115E+02 0.735E+01   0.404E+02 0.102E+02 -.719E+01   0.496E-01 0.131E+01 -.162E+00   0.276E-04 -.110E-04 -.250E-03
   0.363E+02 0.106E+02 -.104E+02   -.364E+02 -.924E+01 0.102E+02   0.110E+00 -.139E+01 0.132E+00   0.462E-04 0.194E-04 0.154E-03
   0.390E+02 0.116E+02 0.538E+01   -.389E+02 -.103E+02 -.522E+01   -.164E+00 -.136E+01 -.151E+00   -.109E-03 -.606E-04 -.338E-03
   0.409E+02 0.132E+02 0.467E+01   -.407E+02 -.120E+02 -.456E+01   -.133E+00 -.118E+01 -.110E+00   0.109E-03 -.478E-04 -.253E-04
   0.309E+02 -.294E+02 0.105E+01   -.297E+02 0.300E+02 -.936E+00   -.116E+01 -.587E+00 -.119E+00   0.185E-04 -.690E-04 0.326E-03
   0.312E+02 -.281E+02 -.101E+02   -.300E+02 0.285E+02 0.100E+02   -.119E+01 -.394E+00 0.590E-01   -.440E-04 0.478E-04 -.172E-03
   0.309E+02 -.291E+02 0.677E+01   -.298E+02 0.297E+02 -.664E+01   -.117E+01 -.608E+00 -.127E+00   0.686E-04 0.765E-04 -.296E-03
   -.294E+02 0.305E+02 -.806E+01   0.283E+02 -.312E+02 0.791E+01   0.114E+01 0.710E+00 0.149E+00   0.436E-04 0.132E-04 0.358E-03
   -.304E+02 0.281E+02 0.591E+01   0.291E+02 -.287E+02 -.574E+01   0.128E+01 0.536E+00 -.168E+00   0.483E-04 0.180E-04 -.211E-03
   -.307E+02 0.289E+02 0.589E+01   0.297E+02 -.293E+02 -.576E+01   0.106E+01 0.454E+00 -.127E+00   -.103E-04 0.988E-04 0.128E-03
   0.278E+02 0.779E+00 0.600E+02   -.321E+02 -.111E+01 -.665E+02   0.427E+01 0.326E+00 0.652E+01   -.290E-04 0.607E-06 0.487E-04
   -.276E+00 -.240E-01 -.698E+02   0.306E+00 0.262E-01 0.777E+02   -.290E-01 -.253E-02 -.789E+01   -.278E-05 -.166E-05 0.269E-04
   -.150E+01 -.784E-01 -.713E+02   0.172E+01 0.898E-01 0.791E+02   -.224E+00 -.120E-01 -.785E+01   -.101E-04 0.441E-05 0.171E-03
   -.153E+02 -.840E+00 -.685E+02   0.175E+02 0.992E+00 0.759E+02   -.215E+01 -.151E+00 -.747E+01   -.308E-04 0.129E-05 0.144E-04
   0.206E+01 0.427E-01 0.676E+02   -.241E+01 -.653E-01 -.755E+02   0.341E+00 0.221E-01 0.784E+01   0.539E-05 0.362E-05 0.447E-04
   -.354E+00 0.528E-01 -.756E+02   0.385E+00 -.634E-01 0.835E+02   -.302E-01 0.108E-01 -.786E+01   0.112E-05 -.301E-05 -.131E-03
 -----------------------------------------------------------------------------------------------
   0.669E+01 0.232E+00 -.519E+02   -.234E-12 -.280E-12 -.853E-13   -.669E+01 -.233E+00 0.519E+02   -.941E-03 -.560E-03 0.508E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93248      0.73117      0.42524        -0.002274     -0.001913      0.001262
      2.97742      0.75027      7.31066         0.002900     -0.000033     -0.001769
      2.87315      0.69734     14.27544        -0.000151     -0.000372     -0.000934
      1.83895      7.53370      6.45104         0.000223      0.000960      0.001074
      1.80387      7.51664     13.35894        -0.000384      0.000687     -0.000082
      1.84110      7.53124     20.26720         0.002426      0.000552     -0.000371
      7.55131      2.09753      0.47205         0.005731     -0.003349      0.002775
      7.41574      2.18370      7.34749         0.000117     -0.001540      0.000436
      7.53048      2.11968     14.28449         0.004023     -0.002881      0.001059
     -2.79550      6.19361      6.38437        -0.000290      0.001172      0.000612
     -2.64372      6.09202     13.35484        -0.001571      0.003076     -0.001409
     -2.66790      6.11406     20.24394        -0.004270      0.003980     -0.001475
      3.94517      5.46747      0.47536        -0.001375      0.008436      0.003682
      3.94392      5.30913      7.35894        -0.000065      0.002443      0.001416
      3.94558      5.45626     14.28685        -0.000159      0.004080      0.000954
      0.84456      2.78760      6.38648        -0.000004     -0.002471     -0.000862
      0.83579      2.93683     13.35240         0.001057     -0.004207     -0.002400
      0.83804      2.91105     20.24012        -0.000331     -0.005894     -0.001679
      2.00583      7.60604      3.95218         0.003154      0.002254      0.001851
      1.99707      7.62850     10.86743         0.002430      0.000769      0.000466
      1.99619      7.62406     17.76942        -0.003011     -0.002820     -0.001511
      2.82483      0.68683      2.92683         0.003852      0.002869      0.002009
      2.74629      0.62598      9.80354        -0.004081     -0.003073     -0.002463
      2.86903      0.70402     16.77868         0.000931      0.000573     -0.000591
     -2.71579      6.11636      3.88262         0.000926     -0.001484      0.000635
     -2.81124      6.17562     10.86025         0.004318     -0.002782     -0.001885
     -2.77131      6.14636     17.74551         0.003253     -0.002060     -0.001811
      7.51218      2.15647      2.97803        -0.005648      0.004358      0.002522
      7.58023      2.11007      9.83937        -0.002599      0.002523      0.000658
      7.49814      2.14250     16.78790        -0.003140      0.003345      0.000800
      0.82611      2.86160      3.88439         0.000247      0.002882     -0.000870
      0.82523      2.74158     10.85824        -0.001590      0.004191     -0.002965
      0.83351      2.78956     17.74142        -0.000920      0.004875     -0.002577
      3.96003      5.41803      2.98022         0.000011     -0.006975      0.003474
      3.95255      5.50701      9.85004         0.000972     -0.004750      0.001751
      3.96297      5.42478     16.78979        -0.000121     -0.004926      0.001010
     -0.85144      4.03565      1.69121        -0.000591      0.001274     -0.000370
     -0.83084      4.02478      8.58162         0.000658     -0.000300     -0.000862
     -0.84730      4.02905     15.52528        -0.000589      0.000905     -0.000326
      5.63631      4.23984      5.16876         0.000201     -0.000034      0.001530
      5.61828      4.24816     12.10705        -0.000144      0.000869      0.001109
      5.62926      4.23863     19.01120        -0.000649      0.001212      0.000430
      1.71294      5.51598      1.73145        -0.000445      0.001790      0.003313
      1.71241      5.52328      8.61883        -0.000000     -0.000300      0.002494
      1.71483      5.52723     15.54377        -0.000123     -0.001047      0.001709
      3.07765      2.77177      5.13411         0.000190      0.000346     -0.001566
      3.06661      2.73534     12.08561        -0.000057     -0.000340     -0.003426
      3.07432      2.76097     18.98205        -0.001129     -0.001230     -0.002685
     -0.86606      6.98927      1.68979         0.000135     -0.000156      0.001077
     -0.87161      6.98546      8.58458         0.001507     -0.000226     -0.000255
     -0.85803      6.99127     15.52955         0.000896      0.000326      0.000381
      5.66637      1.28906      5.17857        -0.001511     -0.000329     -0.000111
      5.64688      1.28765     12.09986         0.001006      0.000796     -0.000352
      5.64117      1.27966     19.00712         0.000937     -0.000682     -0.001373
      5.03574      1.01793      1.76212         0.000422     -0.000026     -0.004271
      5.01362      1.02265      8.73828        -0.001113      0.000595      0.003522
      5.02534      1.03208     15.53854         0.000152      0.000396     -0.001613
     -0.23778      7.26326      5.07315         0.001481     -0.001876     -0.000963
     -0.25514      7.25728     11.96256         0.000947      0.000726     -0.001255
     -0.23354      7.23789     18.90081        -0.000465      0.000392      0.003079
      6.14833      3.80993      1.67419         0.000112      0.000119     -0.007817
      6.15863      3.86509      8.70482        -0.000091      0.000886     -0.004063
      6.14852      3.82939     15.51645        -0.000141      0.000132     -0.005486
     -1.36425      4.47835      5.21083         0.000060     -0.000350      0.002947
     -1.37615      4.42422     11.98602         0.000420     -0.000403      0.005366
     -1.36425      4.42412     18.93708        -0.000614      0.000178      0.006390
      3.17463      3.40810      1.70177        -0.000620      0.001037     -0.008381
      3.13461      3.38868      8.73274        -0.000780     -0.000913     -0.002404
      3.16323      3.40938     15.53008         0.000026     -0.000398     -0.004561
      1.60215      4.86464      5.17260        -0.000028      0.000023      0.002275
      1.63391      4.86475     11.97292        -0.000098      0.000071      0.002618
      1.63032      4.87840     18.91498        -0.001137     -0.000419      0.005582
      0.04166      0.00039      1.80397         0.001189      0.000061      0.008238
      4.75203      8.27031      8.21742        -0.000738      0.000054      0.000221
      0.00379     -0.00016     15.71855         0.000429     -0.000459      0.003762
      4.71083      8.26946      5.03297         0.001849     -0.000080      0.001675
      0.00083     -0.00088     12.47038         0.000294     -0.000224     -0.003814
     -4.75579      8.27285     19.27485        -0.001152      0.000005     -0.006626
      1.21025      2.11762      1.66278        -0.000189     -0.000861     -0.000992
      1.16591      2.03505      8.61599        -0.000571     -0.000564     -0.001511
      1.20458      2.08114     15.51269        -0.000260     -0.000635     -0.000241
      3.58450      6.10641      5.21809         0.000790     -0.001141      0.000627
      3.59311      6.23112     12.07656        -0.000404     -0.000622      0.000418
      3.59749      6.20762     18.98653        -0.000654     -0.001313     -0.000031
      2.40360      8.26248      1.70047         0.002304     -0.000391      0.000989
      7.17880      0.01122      8.63400        -0.001185      0.000566      0.000696
      2.37706      8.26802     15.52127         0.000830     -0.000082      0.000260
      2.36168      0.00985      5.13852         0.002064     -0.000244      0.000234
     -2.41815      8.27132     12.06193         0.001081     -0.000397     -0.001236
     -2.37197      8.26674     18.97127         0.000200      0.000137     -0.000917
      5.99396      6.16050      1.67080        -0.000379     -0.000117      0.000442
      5.94495      6.24457      8.62646        -0.000394      0.001020      0.000112
     -3.56874      6.19067     15.51648        -0.000129     -0.000011      0.000442
     -1.21508      2.14172      5.20198        -0.000566     -0.000550     -0.000289
     -1.17618      2.04294     12.07166        -0.000003     -0.000065     -0.000425
     -1.18259      2.05772     18.97881        -0.000966      0.001225     -0.000390
      0.03519      5.57155      6.88686         0.000881      0.000755      0.000583
      0.00786      5.51930     13.77900         0.001180      0.001483      0.001228
      0.01772      5.52532     20.69562         0.000150      0.001013      0.002234
      4.76931      2.74237      6.91641        -0.001333     -0.001617     -0.001007
      4.76903      2.75061     13.80534        -0.001333     -0.001766     -0.001987
      4.76001      2.72313     20.70762        -0.000838     -0.001713     -0.002617
      4.80461      2.76409      3.45131         0.000666      0.001830     -0.002841
      4.79253      2.77429     10.39937         0.002290      0.003871     -0.000782
      4.79058      2.76407     17.27325         0.000824      0.001449     -0.001906
     -0.02489      5.49815      3.41102        -0.001400     -0.002221      0.001463
     -0.01101      5.50746     10.29825        -0.001732     -0.002205      0.001319
     -0.00824      5.50098     17.21828        -0.001069     -0.001258      0.002031
      3.67614      0.24824      1.70360         0.001077      0.000897     -0.001745
      3.66358      0.24597      8.61044         0.000178     -0.000687      0.000800
      3.67241      0.24876     15.53139         0.000994     -0.000069      0.000251
      1.12242      8.02962      5.16169         0.001602      0.000625     -0.000687
      1.09997      8.02671     12.07118         0.001054      0.000307      0.000929
      1.11503      8.02247     18.98416        -0.000676      0.000390     -0.000892
      7.51045      3.04340      1.70337        -0.001364      0.000850     -0.002788
      7.49991      3.07032      8.62079        -0.001609      0.000005     -0.001346
      7.50368      3.04998     15.52868         0.000289      0.000263      0.000255
     -2.73033      5.23789      5.16250        -0.000093     -0.000449      0.000732
     -2.72118      5.21390     12.07671         0.001356      0.000644      0.002478
     -2.71440      5.20794     18.98304        -0.001366      0.000267      0.001824
      3.16454      4.97111      1.72392        -0.000132      0.001008     -0.000558
      3.15065      4.94700      8.64471         0.000386     -0.000768      0.001388
      3.16229      4.97267     15.53913        -0.000659     -0.000684      0.001210
      1.62122      3.30079      5.14306         0.000054      0.000358     -0.002325
      1.62376      3.30509     12.06559        -0.000545     -0.000296     -0.000120
      1.62908      3.31752     18.96682        -0.000159     -0.000964     -0.000926
      4.17935      8.22939      4.21236        -0.003347     -0.001534      0.004207
     -4.77153      8.27181     13.44895         0.001402     -0.000331     -0.004945
      0.04882      0.00198     20.25464        -0.001527     -0.000499     -0.009568
      0.31026      0.01908      2.74510        -0.001056      0.000431      0.010458
      4.70907      8.26749      7.23756        -0.002212     -0.000474      0.000237
     -4.76836      8.27091     16.69661         0.001213      0.000237      0.007295
 -----------------------------------------------------------------------------------
    total drift:                                0.001437     -0.001559     -0.002931


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63933845 eV

  energy  without entropy=     -934.63933845  energy(sigma->0) =     -934.63933845
 
 d Force =-0.1000441E-03[-0.107E-03,-0.936E-04]  d Energy =-0.1008097E-03 0.766E-06
 d Force =-0.6649234E-03[-0.526E-03,-0.804E-03]  d Ewald  =-0.6656365E-03 0.713E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.17146      0.53253     -0.03416
      0.53253    -44.02973      0.04407
     -0.03416      0.04407    -45.90500
  FORCES: max atom, RMS     0.010520    0.003796
  FORCE total and by dimension    0.043610    0.010458
  Stress total and by dimension   79.193476   47.171461
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.367E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8734
 eigenvalue spectrum of G is  1.8734


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61314.84 KBytes
  max/ min on nodes  :       5745.59       4783.58

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    8.97: real time    9.01


----------------------------------------- Iteration   22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.80
       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    1.88: real time    1.89

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) :-0.4899841E-04  (-0.2169637E-02)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602354 magnetization 

 Broyden mixing:
  rms(total) = 0.24500E-02    rms(broyden)= 0.24214E-02
  rms(prec ) = 0.24931E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.84269095
  -Hartree energ DENC   =    -17284.07393607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55932242
  PAW double counting   =    101739.51535440  -101735.78121007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66362971
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63938759 eV

  energy without entropy =     -934.63938759  energy(sigma->0) =     -934.63938759


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




----------------------------------------- Iteration   22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.4495443E-04  (-0.4961986E-04)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602377 magnetization 

 Broyden mixing:
  rms(total) = 0.12054E-02    rms(broyden)= 0.11992E-02
  rms(prec ) = 0.12643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8996
  0.8996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.84269095
  -Hartree energ DENC   =    -17284.07181893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55914672
  PAW double counting   =    101739.51997864  -101735.78587356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66557684
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63943255 eV

  energy without entropy =     -934.63943255  energy(sigma->0) =     -934.63943255


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




----------------------------------------- Iteration   22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  4431
 total energy-change (2. order) : 0.3086185E-05  (-0.1428899E-05)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602273 magnetization 

 Broyden mixing:
  rms(total) = 0.78362E-03    rms(broyden)= 0.78299E-03
  rms(prec ) = 0.82604E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6632
  1.0333  2.2932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.84269095
  -Hartree energ DENC   =    -17284.07327693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55922428
  PAW double counting   =    101739.51787900  -101735.78373392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66423332
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63942946 eV

  energy without entropy =     -934.63942946  energy(sigma->0) =     -934.63942946


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




----------------------------------------- Iteration   22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  3628
 total energy-change (2. order) : 0.9972428E-06  (-0.9087034E-06)
 number of electron     864.0000085 magnetization 
 augmentation part      122.8602273 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49547.84269095
  -Hartree energ DENC   =    -17284.07490855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55930364
  PAW double counting   =    101739.51069150  -101735.77640042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66282607
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63942847 eV

  energy without entropy =     -934.63942847  energy(sigma->0) =     -934.63942847


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




 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 -71.5009       2 -71.4754       3 -71.4854       4 -71.4979       5 -71.4754
       6 -71.4845       7 -71.5190       8 -71.5040       9 -71.4823      10 -71.5371
      11 -71.4691      12 -71.4919      13 -71.5034      14 -71.5276      15 -71.4809
      16 -71.5212      17 -71.4634      18 -71.4989      19 -71.5258      20 -71.4928
      21 -71.4876      22 -71.4939      23 -71.4881      24 -71.4548      25 -71.5121
      26 -71.4880      27 -71.4991      28 -71.4962      29 -71.5028      30 -71.4526
      31 -71.4972      32 -71.4814      33 -71.5043      34 -71.4840      35 -71.5126
      36 -71.4524      37 -71.7351      38 -71.7337      39 -71.7016      40 -71.7549
      41 -71.7309      42 -71.7075      43 -71.7232      44 -71.7505      45 -71.6988
      46 -71.7348      47 -71.7268      48 -71.7150      49 -71.7031      50 -71.7467
      51 -71.6963      52 -71.6943      53 -71.7276      54 -71.7161      55 -71.6977
      56 -71.7082      57 -71.6919      58 -71.6906      59 -71.6954      60 -71.6955
      61 -71.7313      62 -71.7015      63 -71.6920      64 -71.7757      65 -71.6954
      66 -71.6913      67 -71.7170      68 -71.7025      69 -71.6901      70 -71.7522
      71 -71.6891      72 -71.6914      73 -71.2629      74 -71.0254      75 -71.2151
      76 -71.3393      77 -71.0699      78 -71.1166      79 -44.6357      80 -44.6138
      81 -44.6023      82 -44.6970      83 -44.5937      84 -44.6071      85 -44.6761
      86 -44.6007      87 -44.6103      88 -44.7491      89 -44.6129      90 -44.5995
      91 -44.6101      92 -44.6287      93 -44.6031      94 -44.6398      95 -44.5938
      96 -44.6149      97 -44.8514      98 -44.9591      99 -44.9187     100 -44.9797
     101 -44.8265     102 -44.8395     103 -44.8546     104 -44.8434     105 -44.8767
     106 -44.8647     107 -44.8529     108 -44.7773     109 -86.5489     110 -86.5539
     111 -86.5285     112 -86.5556     113 -86.5447     114 -86.5429     115 -86.5654
     116 -86.5544     117 -86.5279     118 -86.5888     119 -86.5413     120 -86.5421
     121 -86.5538     122 -86.5669     123 -86.5278     124 -86.5706     125 -86.5381
     126 -86.5465     127 -36.2383     128 -35.7193     129 -35.7482     130 -36.0860
     131 -35.5844     132 -35.9647
 
 
 
 E-fermi :   2.0974     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0850      2.00000
      2     -36.0646      2.00000
      3     -36.0296      2.00000
      4     -35.9936      2.00000
      5     -35.9861      2.00000
      6     -35.9783      2.00000
      7     -35.9739      2.00000
      8     -35.9691      2.00000
      9     -35.9637      2.00000
     10     -35.9543      2.00000
     11     -35.9425      2.00000
     12     -35.9012      2.00000
     13     -35.8648      2.00000
     14     -35.8245      2.00000
     15     -35.7973      2.00000
     16     -35.7699      2.00000
     17     -35.7627      2.00000
     18     -35.7498      2.00000
     19     -35.7386      2.00000
     20     -35.7383      2.00000
     21     -35.7359      2.00000
     22     -35.7347      2.00000
     23     -35.7341      2.00000
     24     -35.7306      2.00000
     25     -35.7283      2.00000
     26     -35.7267      2.00000
     27     -35.7245      2.00000
     28     -35.7240      2.00000
     29     -35.7176      2.00000
     30     -35.7158      2.00000
     31     -18.3225      2.00000
     32     -18.2989      2.00000
     33     -18.2942      2.00000
     34     -18.2881      2.00000
     35     -18.2715      2.00000
     36     -18.2574      2.00000
     37     -18.2540      2.00000
     38     -18.2497      2.00000
     39     -18.2423      2.00000
     40     -18.2245      2.00000
     41     -18.2168      2.00000
     42     -18.1705      2.00000
     43     -18.1649      2.00000
     44     -18.1596      2.00000
     45     -18.1554      2.00000
     46     -18.1442      2.00000
     47     -18.0728      2.00000
     48     -18.0622      2.00000
     49     -17.5649      2.00000
     50     -17.4485      2.00000
     51     -17.4458      2.00000
     52     -17.3113      2.00000
     53     -17.2900      2.00000
     54     -17.2726      2.00000
     55     -17.2537      2.00000
     56     -17.2504      2.00000
     57     -17.2365      2.00000
     58     -17.2322      2.00000
     59     -17.2256      2.00000
     60     -17.2239      2.00000
     61     -17.2130      2.00000
     62     -17.1867      2.00000
     63     -17.1839      2.00000
     64     -17.1811      2.00000
     65     -17.1785      2.00000
     66     -17.1735      2.00000
     67     -17.1601      2.00000
     68     -17.1434      2.00000
     69     -17.1279      2.00000
     70     -17.1137      2.00000
     71     -17.1097      2.00000
     72     -17.1027      2.00000
     73     -17.0948      2.00000
     74     -17.0856      2.00000
     75     -17.0829      2.00000
     76     -17.0800      2.00000
     77     -17.0752      2.00000
     78     -17.0732      2.00000
     79     -17.0712      2.00000
     80     -17.0574      2.00000
     81     -17.0552      2.00000
     82     -17.0469      2.00000
     83     -17.0405      2.00000
     84     -17.0371      2.00000
     85     -17.0349      2.00000
     86     -17.0291      2.00000
     87     -17.0264      2.00000
     88     -17.0036      2.00000
     89     -16.9898      2.00000
     90     -16.9653      2.00000
     91     -16.9623      2.00000
     92     -16.9545      2.00000
     93     -16.9476      2.00000
     94     -16.9411      2.00000
     95     -16.9353      2.00000
     96     -16.9126      2.00000
     97     -16.9043      2.00000
     98     -16.8992      2.00000
     99     -16.8946      2.00000
    100     -16.8933      2.00000
    101     -16.8893      2.00000
    102     -16.8845      2.00000
    103     -16.8800      2.00000
    104     -16.8753      2.00000
    105     -16.8732      2.00000
    106     -16.8720      2.00000
    107     -16.8687      2.00000
    108     -16.8602      2.00000
    109     -16.8557      2.00000
    110     -16.8539      2.00000
    111     -16.8474      2.00000
    112     -16.8424      2.00000
    113     -16.8376      2.00000
    114     -16.8358      2.00000
    115     -16.8303      2.00000
    116     -16.8094      2.00000
    117     -16.8043      2.00000
    118     -16.7934      2.00000
    119     -16.7874      2.00000
    120     -16.7802      2.00000
    121     -16.7799      2.00000
    122     -16.7381      2.00000
    123     -16.7312      2.00000
    124     -16.7054      2.00000
    125     -16.6941      2.00000
    126     -16.6918      2.00000
    127     -16.6896      2.00000
    128     -16.6882      2.00000
    129     -16.6850      2.00000
    130     -16.6812      2.00000
    131     -16.6462      2.00000
    132     -16.6414      2.00000
    133     -16.6396      2.00000
    134     -16.6314      2.00000
    135     -16.6103      2.00000
    136     -16.6098      2.00000
    137     -16.5992      2.00000
    138     -16.5964      2.00000
    139     -15.5866      2.00000
    140     -15.4465      2.00000
    141     -15.4386      2.00000
    142     -15.4355      2.00000
    143     -15.4257      2.00000
    144     -15.3872      2.00000
    145     -15.3838      2.00000
    146     -15.3784      2.00000
    147     -15.3714      2.00000
    148     -15.3633      2.00000
    149     -15.3538      2.00000
    150     -15.3444      2.00000
    151     -15.3212      2.00000
    152     -15.3176      2.00000
    153     -15.3117      2.00000
    154     -15.3088      2.00000
    155     -15.2625      2.00000
    156     -15.2413      2.00000
    157     -15.2378      2.00000
    158     -15.2351      2.00000
    159     -15.2284      2.00000
    160     -15.2262      2.00000
    161     -15.2197      2.00000
    162     -15.2053      2.00000
    163     -15.2027      2.00000
    164     -15.1918      2.00000
    165     -15.1893      2.00000
    166     -15.1852      2.00000
    167     -15.1816      2.00000
    168     -15.1777      2.00000
    169     -15.1704      2.00000
    170     -15.1679      2.00000
    171     -15.1631      2.00000
    172     -15.1553      2.00000
    173     -15.1434      2.00000
    174     -15.1400      2.00000
    175     -15.1209      2.00000
    176     -15.0946      2.00000
    177     -15.0938      2.00000
    178     -15.0901      2.00000
    179     -15.0877      2.00000
    180     -15.0836      2.00000
    181     -15.0809      2.00000
    182     -15.0562      2.00000
    183     -15.0552      2.00000
    184     -15.0456      2.00000
    185     -15.0406      2.00000
    186     -15.0357      2.00000
    187     -15.0322      2.00000
    188     -15.0163      2.00000
    189     -15.0105      2.00000
    190     -14.9594      2.00000
    191     -14.9505      2.00000
    192     -14.9484      2.00000
    193     -14.9333      2.00000
    194     -14.8040      2.00000
    195     -14.7870      2.00000
    196     -14.6719      2.00000
    197     -14.6396      2.00000
    198     -14.5913      2.00000
    199      -5.3283      2.00000
    200      -5.1807      2.00000
    201      -5.1790      2.00000
    202      -5.0019      2.00000
    203      -4.9981      2.00000
    204      -4.9324      2.00000
    205      -4.9278      2.00000
    206      -4.9117      2.00000
    207      -4.9092      2.00000
    208      -4.9034      2.00000
    209      -4.8961      2.00000
    210      -4.8524      2.00000
    211      -4.8432      2.00000
    212      -4.8289      2.00000
    213      -4.8245      2.00000
    214      -4.8236      2.00000
    215      -4.8127      2.00000
    216      -4.8107      2.00000
    217      -3.2918      2.00000
    218      -3.1305      2.00000
    219      -3.0812      2.00000
    220      -3.0738      2.00000
    221      -3.0408      2.00000
    222      -3.0241      2.00000
    223      -3.0185      2.00000
    224      -3.0149      2.00000
    225      -3.0091      2.00000
    226      -2.9931      2.00000
    227      -2.9895      2.00000
    228      -2.9838      2.00000
    229      -2.9821      2.00000
    230      -2.9787      2.00000
    231      -2.9746      2.00000
    232      -2.9355      2.00000
    233      -2.9313      2.00000
    234      -2.9247      2.00000
    235      -2.8686      2.00000
    236      -2.8599      2.00000
    237      -2.8050      2.00000
    238      -2.7818      2.00000
    239      -2.7735      2.00000
    240      -2.7468      2.00000
    241      -2.7449      2.00000
    242      -2.7263      2.00000
    243      -2.6919      2.00000
    244      -2.6517      2.00000
    245      -2.6446      2.00000
    246      -2.6428      2.00000
    247      -2.6387      2.00000
    248      -2.6285      2.00000
    249      -2.6131      2.00000
    250      -2.6012      2.00000
    251      -2.5735      2.00000
    252      -2.5592      2.00000
    253      -2.5523      2.00000
    254      -2.5479      2.00000
    255      -2.5445      2.00000
    256      -2.5416      2.00000
    257      -2.5044      2.00000
    258      -2.4808      2.00000
    259      -2.4732      2.00000
    260      -2.4672      2.00000
    261      -2.4615      2.00000
    262      -2.4580      2.00000
    263      -2.4425      2.00000
    264      -2.4260      2.00000
    265      -2.4238      2.00000
    266      -2.4197      2.00000
    267      -2.4111      2.00000
    268      -2.4102      2.00000
    269      -2.4043      2.00000
    270      -2.3575      2.00000
    271      -2.3339      2.00000
    272      -2.3297      2.00000
    273      -2.3007      2.00000
    274      -2.0455      2.00000
    275      -1.9035      2.00000
    276      -1.7449      2.00000
    277      -1.1076      2.00000
    278      -1.0916      2.00000
    279      -1.0806      2.00000
    280      -1.0571      2.00000
    281      -1.0446      2.00000
    282      -1.0105      2.00000
    283      -0.8871      2.00000
    284      -0.8736      2.00000
    285      -0.8693      2.00000
    286      -0.8586      2.00000
    287      -0.7942      2.00000
    288      -0.7849      2.00000
    289      -0.7459      2.00000
    290      -0.7360      2.00000
    291      -0.7174      2.00000
    292      -0.6926      2.00000
    293      -0.6869      2.00000
    294      -0.6852      2.00000
    295      -0.6732      2.00000
    296      -0.6657      2.00000
    297      -0.6496      2.00000
    298      -0.6138      2.00000
    299      -0.5307      2.00000
    300      -0.5191      2.00000
    301      -0.5152      2.00000
    302      -0.5052      2.00000
    303      -0.5035      2.00000
    304      -0.4984      2.00000
    305      -0.4940      2.00000
    306      -0.4718      2.00000
    307      -0.4643      2.00000
    308      -0.4616      2.00000
    309      -0.4536      2.00000
    310      -0.4451      2.00000
    311      -0.4358      2.00000
    312      -0.4025      2.00000
    313      -0.3986      2.00000
    314      -0.3898      2.00000
    315      -0.3797      2.00000
    316      -0.3615      2.00000
    317      -0.3522      2.00000
    318      -0.3472      2.00000
    319      -0.3338      2.00000
    320      -0.3245      2.00000
    321      -0.3162      2.00000
    322      -0.2982      2.00000
    323      -0.2955      2.00000
    324      -0.2791      2.00000
    325      -0.2700      2.00000
    326      -0.2621      2.00000
    327      -0.2608      2.00000
    328      -0.2468      2.00000
    329      -0.0619      2.00000
    330      -0.0576      2.00000
    331       0.0079      2.00000
    332       0.0182      2.00000
    333       0.0394      2.00000
    334       0.0435      2.00000
    335       0.0462      2.00000
    336       0.0494      2.00000
    337       0.0518      2.00000
    338       0.0986      2.00000
    339       0.1043      2.00000
    340       0.1170      2.00000
    341       0.1227      2.00000
    342       0.1298      2.00000
    343       0.1380      2.00000
    344       0.1743      2.00000
    345       0.1834      2.00000
    346       0.1891      2.00000
    347       0.1917      2.00000
    348       0.1962      2.00000
    349       0.2041      2.00000
    350       0.2056      2.00000
    351       0.2387      2.00000
    352       0.2450      2.00000
    353       0.2560      2.00000
    354       0.2623      2.00000
    355       0.2761      2.00000
    356       0.2811      2.00000
    357       0.2922      2.00000
    358       0.2959      2.00000
    359       0.3759      2.00000
    360       0.3897      2.00000
    361       0.4079      2.00000
    362       0.4123      2.00000
    363       0.4216      2.00000
    364       0.4565      2.00000
    365       0.4723      2.00000
    366       0.6855      2.00000
    367       0.8724      2.00000
    368       0.8960      2.00000
    369       0.9259      2.00000
    370       0.9449      2.00000
    371       0.9500      2.00000
    372       0.9606      2.00000
    373       0.9810      2.00000
    374       0.9895      2.00000
    375       0.9920      2.00000
    376       0.9964      2.00000
    377       1.0256      2.00000
    378       1.0395      2.00000
    379       1.0643      2.00000
    380       1.1284      2.00000
    381       1.1309      2.00000
    382       1.1894      2.00000
    383       1.1971      2.00000
    384       1.2047      2.00000
    385       1.2417      2.00000
    386       1.2421      2.00000
    387       1.2500      2.00000
    388       1.2529      2.00000
    389       1.2563      2.00000
    390       1.2588      2.00000
    391       1.2669      2.00000
    392       1.2701      2.00000
    393       1.2962      2.00000
    394       1.3008      2.00000
    395       1.3073      2.00000
    396       1.3087      2.00000
    397       1.3205      2.00000
    398       1.3393      2.00000
    399       1.3617      2.00000
    400       1.3764      2.00000
    401       1.3833      2.00000
    402       1.3976      2.00000
    403       1.4082      2.00000
    404       1.4267      2.00000
    405       1.4302      2.00000
    406       1.4429      2.00000
    407       1.4577      2.00000
    408       1.4855      2.00000
    409       1.4904      2.00000
    410       1.5301      2.00000
    411       1.5387      2.00000
    412       1.5396      2.00000
    413       1.5686      2.00000
    414       1.5710      2.00000
    415       1.6322      2.00000
    416       1.6355      2.00000
    417       1.6463      2.00000
    418       1.6536      2.00000
    419       1.6584      2.00000
    420       1.6794      2.00000
    421       1.6876      2.00000
    422       1.6888      2.00000
    423       1.6987      2.00000
    424       1.7085      2.00000
    425       1.7175      2.00000
    426       1.7280      2.00000
    427       1.7366      2.00000
    428       1.7443      2.00000
    429       1.7677      2.00000
    430       1.7833      2.00000
    431       1.8017      2.00000
    432       1.8071      2.00000
    433       7.1152      0.00000
    434       7.7030      0.00000
    435       7.8081      0.00000
    436       8.1711      0.00000
    437       8.3848      0.00000
    438       8.4686      0.00000
    439       8.4944      0.00000
    440       8.5149      0.00000
    441       8.5384      0.00000
    442       8.5621      0.00000
    443       8.5663      0.00000
    444       8.5785      0.00000
    445       8.5859      0.00000
    446       8.6011      0.00000
    447       8.6351      0.00000
    448       8.6473      0.00000
    449       8.6726      0.00000
    450       8.6965      0.00000
    451       8.7208      0.00000
    452       8.7272      0.00000
    453       8.7336      0.00000
    454       8.7409      0.00000
    455       8.7795      0.00000
    456       8.8058      0.00000
    457       8.8881      0.00000
    458       8.9242      0.00000
    459       8.9339      0.00000
    460       8.9832      0.00000
    461       9.0197      0.00000
    462       9.0315      0.00000
    463       9.0351      0.00000
    464       9.0502      0.00000
    465       9.0543      0.00000
    466       9.0637      0.00000
    467       9.0751      0.00000
    468       9.0828      0.00000
    469       9.0905      0.00000
    470       9.1277      0.00000
    471       9.1396      0.00000
    472       9.1599      0.00000
    473       9.1911      0.00000
    474       9.2021      0.00000
    475       9.2186      0.00000
    476       9.2354      0.00000
    477       9.2428      0.00000
    478       9.2450      0.00000
    479       9.2587      0.00000
    480       9.2605      0.00000
    481       9.2649      0.00000
    482       9.2797      0.00000
    483       9.2863      0.00000
    484       9.2968      0.00000
    485       9.3260      0.00000
    486       9.3380      0.00000
    487       9.3573      0.00000
    488       9.3727      0.00000
    489       9.3814      0.00000
    490       9.4675      0.00000
    491       9.4931      0.00000
    492       9.5001      0.00000
    493       9.5090      0.00000
    494       9.5215      0.00000
    495       9.5244      0.00000
    496       9.5363      0.00000
    497       9.5398      0.00000
    498       9.5490      0.00000
    499       9.5553      0.00000
    500       9.5668      0.00000
    501       9.5720      0.00000
    502       9.5789      0.00000
    503       9.5889      0.00000
    504       9.5954      0.00000
    505       9.6100      0.00000
    506       9.6157      0.00000
    507       9.6326      0.00000
    508       9.6470      0.00000
    509       9.6634      0.00000
    510       9.6673      0.00000
    511       9.6749      0.00000
    512       9.6779      0.00000
    513       9.6977      0.00000
    514       9.6982      0.00000
    515       9.7064      0.00000
    516       9.7249      0.00000
    517       9.7371      0.00000
    518       9.7458      0.00000
    519       9.7853      0.00000
    520       9.8005      0.00000
    521       9.8014      0.00000
    522       9.8236      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0850      2.00000
      2     -36.0646      2.00000
      3     -36.0296      2.00000
      4     -35.9936      2.00000
      5     -35.9861      2.00000
      6     -35.9783      2.00000
      7     -35.9739      2.00000
      8     -35.9691      2.00000
      9     -35.9637      2.00000
     10     -35.9543      2.00000
     11     -35.9425      2.00000
     12     -35.9012      2.00000
     13     -35.8648      2.00000
     14     -35.8245      2.00000
     15     -35.7973      2.00000
     16     -35.7699      2.00000
     17     -35.7627      2.00000
     18     -35.7498      2.00000
     19     -35.7386      2.00000
     20     -35.7383      2.00000
     21     -35.7359      2.00000
     22     -35.7347      2.00000
     23     -35.7341      2.00000
     24     -35.7306      2.00000
     25     -35.7283      2.00000
     26     -35.7267      2.00000
     27     -35.7245      2.00000
     28     -35.7240      2.00000
     29     -35.7176      2.00000
     30     -35.7157      2.00000
     31     -18.3189      2.00000
     32     -18.3034      2.00000
     33     -18.2921      2.00000
     34     -18.2896      2.00000
     35     -18.2816      2.00000
     36     -18.2781      2.00000
     37     -18.2583      2.00000
     38     -18.2483      2.00000
     39     -18.2336      2.00000
     40     -18.2263      2.00000
     41     -18.2179      2.00000
     42     -18.2062      2.00000
     43     -18.1645      2.00000
     44     -18.1618      2.00000
     45     -18.1277      2.00000
     46     -18.1226      2.00000
     47     -18.1159      2.00000
     48     -18.0244      2.00000
     49     -17.4189      2.00000
     50     -17.3956      2.00000
     51     -17.3690      2.00000
     52     -17.3656      2.00000
     53     -17.3489      2.00000
     54     -17.3431      2.00000
     55     -17.2809      2.00000
     56     -17.2525      2.00000
     57     -17.2426      2.00000
     58     -17.2268      2.00000
     59     -17.2242      2.00000
     60     -17.2221      2.00000
     61     -17.2101      2.00000
     62     -17.2026      2.00000
     63     -17.1939      2.00000
     64     -17.1809      2.00000
     65     -17.1724      2.00000
     66     -17.1622      2.00000
     67     -17.1557      2.00000
     68     -17.1491      2.00000
     69     -17.1402      2.00000
     70     -17.1312      2.00000
     71     -17.1230      2.00000
     72     -17.1204      2.00000
     73     -17.1112      2.00000
     74     -17.1079      2.00000
     75     -17.1011      2.00000
     76     -17.0900      2.00000
     77     -17.0774      2.00000
     78     -17.0581      2.00000
     79     -17.0557      2.00000
     80     -17.0527      2.00000
     81     -17.0457      2.00000
     82     -17.0428      2.00000
     83     -17.0379      2.00000
     84     -17.0348      2.00000
     85     -17.0183      2.00000
     86     -17.0162      2.00000
     87     -17.0030      2.00000
     88     -16.9946      2.00000
     89     -16.9891      2.00000
     90     -16.9751      2.00000
     91     -16.9637      2.00000
     92     -16.9509      2.00000
     93     -16.9391      2.00000
     94     -16.9362      2.00000
     95     -16.9227      2.00000
     96     -16.9206      2.00000
     97     -16.9146      2.00000
     98     -16.9093      2.00000
     99     -16.9012      2.00000
    100     -16.8966      2.00000
    101     -16.8893      2.00000
    102     -16.8862      2.00000
    103     -16.8854      2.00000
    104     -16.8850      2.00000
    105     -16.8694      2.00000
    106     -16.8668      2.00000
    107     -16.8620      2.00000
    108     -16.8598      2.00000
    109     -16.8584      2.00000
    110     -16.8507      2.00000
    111     -16.8449      2.00000
    112     -16.8415      2.00000
    113     -16.8344      2.00000
    114     -16.8273      2.00000
    115     -16.8242      2.00000
    116     -16.8052      2.00000
    117     -16.7966      2.00000
    118     -16.7940      2.00000
    119     -16.7885      2.00000
    120     -16.7836      2.00000
    121     -16.7818      2.00000
    122     -16.7632      2.00000
    123     -16.7390      2.00000
    124     -16.7305      2.00000
    125     -16.7160      2.00000
    126     -16.7101      2.00000
    127     -16.6882      2.00000
    128     -16.6775      2.00000
    129     -16.6608      2.00000
    130     -16.6579      2.00000
    131     -16.6440      2.00000
    132     -16.6361      2.00000
    133     -16.6262      2.00000
    134     -16.6239      2.00000
    135     -16.6204      2.00000
    136     -16.6183      2.00000
    137     -16.6021      2.00000
    138     -16.5999      2.00000
    139     -15.5170      2.00000
    140     -15.4815      2.00000
    141     -15.4313      2.00000
    142     -15.4255      2.00000
    143     -15.4205      2.00000
    144     -15.4169      2.00000
    145     -15.3855      2.00000
    146     -15.3826      2.00000
    147     -15.3719      2.00000
    148     -15.3533      2.00000
    149     -15.3503      2.00000
    150     -15.3449      2.00000
    151     -15.3418      2.00000
    152     -15.3253      2.00000
    153     -15.3157      2.00000
    154     -15.3109      2.00000
    155     -15.3058      2.00000
    156     -15.3025      2.00000
    157     -15.2613      2.00000
    158     -15.2578      2.00000
    159     -15.2528      2.00000
    160     -15.2510      2.00000
    161     -15.2185      2.00000
    162     -15.2165      2.00000
    163     -15.2093      2.00000
    164     -15.2061      2.00000
    165     -15.2003      2.00000
    166     -15.1943      2.00000
    167     -15.1800      2.00000
    168     -15.1760      2.00000
    169     -15.1667      2.00000
    170     -15.1622      2.00000
    171     -15.1336      2.00000
    172     -15.1242      2.00000
    173     -15.1156      2.00000
    174     -15.1107      2.00000
    175     -15.1050      2.00000
    176     -15.0906      2.00000
    177     -15.0833      2.00000
    178     -15.0786      2.00000
    179     -15.0739      2.00000
    180     -15.0673      2.00000
    181     -15.0654      2.00000
    182     -15.0631      2.00000
    183     -15.0582      2.00000
    184     -15.0491      2.00000
    185     -15.0456      2.00000
    186     -15.0402      2.00000
    187     -15.0367      2.00000
    188     -15.0022      2.00000
    189     -14.9969      2.00000
    190     -14.9728      2.00000
    191     -14.9534      2.00000
    192     -14.9492      2.00000
    193     -14.9041      2.00000
    194     -14.7863      2.00000
    195     -14.7755      2.00000
    196     -14.6715      2.00000
    197     -14.6381      2.00000
    198     -14.5884      2.00000
    199      -5.1921      2.00000
    200      -5.1259      2.00000
    201      -5.0834      2.00000
    202      -5.0758      2.00000
    203      -5.0087      2.00000
    204      -5.0044      2.00000
    205      -4.9964      2.00000
    206      -4.9339      2.00000
    207      -4.9276      2.00000
    208      -4.9227      2.00000
    209      -4.9188      2.00000
    210      -4.9030      2.00000
    211      -4.8455      2.00000
    212      -4.8443      2.00000
    213      -4.8232      2.00000
    214      -4.7906      2.00000
    215      -4.7872      2.00000
    216      -4.7385      2.00000
    217      -3.3130      2.00000
    218      -3.2691      2.00000
    219      -3.2514      2.00000
    220      -3.2213      2.00000
    221      -3.2102      2.00000
    222      -3.1926      2.00000
    223      -3.1895      2.00000
    224      -3.0129      2.00000
    225      -2.9971      2.00000
    226      -2.9822      2.00000
    227      -2.9697      2.00000
    228      -2.9616      2.00000
    229      -2.9519      2.00000
    230      -2.9351      2.00000
    231      -2.8929      2.00000
    232      -2.8852      2.00000
    233      -2.8746      2.00000
    234      -2.8649      2.00000
    235      -2.8621      2.00000
    236      -2.8500      2.00000
    237      -2.8438      2.00000
    238      -2.8216      2.00000
    239      -2.8113      2.00000
    240      -2.8003      2.00000
    241      -2.7913      2.00000
    242      -2.7879      2.00000
    243      -2.7371      2.00000
    244      -2.7188      2.00000
    245      -2.6665      2.00000
    246      -2.6479      2.00000
    247      -2.6408      2.00000
    248      -2.6185      2.00000
    249      -2.6145      2.00000
    250      -2.6127      2.00000
    251      -2.5887      2.00000
    252      -2.5776      2.00000
    253      -2.5598      2.00000
    254      -2.5366      2.00000
    255      -2.4880      2.00000
    256      -2.4705      2.00000
    257      -2.4554      2.00000
    258      -2.4496      2.00000
    259      -2.4442      2.00000
    260      -2.4338      2.00000
    261      -2.4280      2.00000
    262      -2.4175      2.00000
    263      -2.4154      2.00000
    264      -2.3794      2.00000
    265      -2.3707      2.00000
    266      -2.3538      2.00000
    267      -2.3393      2.00000
    268      -2.3349      2.00000
    269      -2.3284      2.00000
    270      -2.3207      2.00000
    271      -2.2821      2.00000
    272      -2.2577      2.00000
    273      -2.2176      2.00000
    274      -2.0457      2.00000
    275      -1.8986      2.00000
    276      -1.7222      2.00000
    277      -1.0570      2.00000
    278      -0.9894      2.00000
    279      -0.9834      2.00000
    280      -0.9823      2.00000
    281      -0.9769      2.00000
    282      -0.9673      2.00000
    283      -0.9484      2.00000
    284      -0.8415      2.00000
    285      -0.8397      2.00000
    286      -0.8245      2.00000
    287      -0.8002      2.00000
    288      -0.7955      2.00000
    289      -0.7888      2.00000
    290      -0.7761      2.00000
    291      -0.7547      2.00000
    292      -0.6706      2.00000
    293      -0.6676      2.00000
    294      -0.6180      2.00000
    295      -0.6135      2.00000
    296      -0.5865      2.00000
    297      -0.5745      2.00000
    298      -0.5717      2.00000
    299      -0.5556      2.00000
    300      -0.5528      2.00000
    301      -0.5523      2.00000
    302      -0.5495      2.00000
    303      -0.5330      2.00000
    304      -0.4938      2.00000
    305      -0.4899      2.00000
    306      -0.4814      2.00000
    307      -0.4741      2.00000
    308      -0.4701      2.00000
    309      -0.4576      2.00000
    310      -0.4504      2.00000
    311      -0.4448      2.00000
    312      -0.4387      2.00000
    313      -0.4061      2.00000
    314      -0.3943      2.00000
    315      -0.3911      2.00000
    316      -0.3541      2.00000
    317      -0.3477      2.00000
    318      -0.3275      2.00000
    319      -0.3237      2.00000
    320      -0.3147      2.00000
    321      -0.3079      2.00000
    322      -0.2964      2.00000
    323      -0.2760      2.00000
    324      -0.2539      2.00000
    325      -0.2484      2.00000
    326      -0.2461      2.00000
    327      -0.2156      2.00000
    328      -0.1952      2.00000
    329      -0.1907      2.00000
    330      -0.1485      2.00000
    331      -0.1062      2.00000
    332      -0.0893      2.00000
    333      -0.0535      2.00000
    334      -0.0514      2.00000
    335      -0.0394      2.00000
    336      -0.0344      2.00000
    337       0.0329      2.00000
    338       0.0485      2.00000
    339       0.0685      2.00000
    340       0.0937      2.00000
    341       0.1044      2.00000
    342       0.1071      2.00000
    343       0.1416      2.00000
    344       0.1455      2.00000
    345       0.1593      2.00000
    346       0.1720      2.00000
    347       0.1745      2.00000
    348       0.1869      2.00000
    349       0.2125      2.00000
    350       0.2173      2.00000
    351       0.2296      2.00000
    352       0.2340      2.00000
    353       0.2790      2.00000
    354       0.3063      2.00000
    355       0.3216      2.00000
    356       0.3300      2.00000
    357       0.3344      2.00000
    358       0.4246      2.00000
    359       0.4321      2.00000
    360       0.4469      2.00000
    361       0.4812      2.00000
    362       0.4872      2.00000
    363       0.5004      2.00000
    364       0.5087      2.00000
    365       0.5192      2.00000
    366       0.5702      2.00000
    367       0.8392      2.00000
    368       0.8861      2.00000
    369       0.9098      2.00000
    370       0.9288      2.00000
    371       0.9446      2.00000
    372       0.9685      2.00000
    373       1.0050      2.00000
    374       1.0341      2.00000
    375       1.0518      2.00000
    376       1.0867      2.00000
    377       1.0954      2.00000
    378       1.0963      2.00000
    379       1.1225      2.00000
    380       1.1407      2.00000
    381       1.1594      2.00000
    382       1.1699      2.00000
    383       1.1833      2.00000
    384       1.1996      2.00000
    385       1.2072      2.00000
    386       1.2104      2.00000
    387       1.2251      2.00000
    388       1.2322      2.00000
    389       1.2455      2.00000
    390       1.2613      2.00000
    391       1.2655      2.00000
    392       1.2763      2.00000
    393       1.2919      2.00000
    394       1.3072      2.00000
    395       1.3137      2.00000
    396       1.3202      2.00000
    397       1.3435      2.00000
    398       1.3467      2.00000
    399       1.3543      2.00000
    400       1.3694      2.00000
    401       1.3776      2.00000
    402       1.3840      2.00000
    403       1.4071      2.00000
    404       1.4159      2.00000
    405       1.4355      2.00000
    406       1.4424      2.00000
    407       1.4684      2.00000
    408       1.4740      2.00000
    409       1.4831      2.00000
    410       1.4919      2.00000
    411       1.5037      2.00000
    412       1.5197      2.00000
    413       1.5398      2.00000
    414       1.5458      2.00000
    415       1.5553      2.00000
    416       1.5634      2.00000
    417       1.5773      2.00000
    418       1.5813      2.00000
    419       1.5872      2.00000
    420       1.6001      2.00000
    421       1.6140      2.00000
    422       1.6333      2.00000
    423       1.6354      2.00000
    424       1.6717      2.00000
    425       1.6737      2.00000
    426       1.7345      2.00000
    427       1.7661      2.00000
    428       1.7756      2.00000
    429       1.7914      2.00000
    430       1.7967      2.00000
    431       1.8057      2.00000
    432       1.8213      2.00000
    433       7.6678      0.00000
    434       8.0949      0.00000
    435       8.1080      0.00000
    436       8.1519      0.00000
    437       8.2610      0.00000
    438       8.4190      0.00000
    439       8.4356      0.00000
    440       8.4507      0.00000
    441       8.4661      0.00000
    442       8.4897      0.00000
    443       8.5143      0.00000
    444       8.5601      0.00000
    445       8.5673      0.00000
    446       8.6120      0.00000
    447       8.6301      0.00000
    448       8.6548      0.00000
    449       8.7005      0.00000
    450       8.7496      0.00000
    451       8.7741      0.00000
    452       8.7851      0.00000
    453       8.8136      0.00000
    454       8.8455      0.00000
    455       8.8689      0.00000
    456       8.8719      0.00000
    457       8.8798      0.00000
    458       8.9009      0.00000
    459       8.9151      0.00000
    460       8.9429      0.00000
    461       8.9494      0.00000
    462       8.9814      0.00000
    463       8.9888      0.00000
    464       8.9930      0.00000
    465       9.0088      0.00000
    466       9.0549      0.00000
    467       9.0753      0.00000
    468       9.0915      0.00000
    469       9.1267      0.00000
    470       9.1367      0.00000
    471       9.1418      0.00000
    472       9.1554      0.00000
    473       9.1680      0.00000
    474       9.1976      0.00000
    475       9.2188      0.00000
    476       9.2273      0.00000
    477       9.2421      0.00000
    478       9.2538      0.00000
    479       9.2675      0.00000
    480       9.2766      0.00000
    481       9.3118      0.00000
    482       9.3188      0.00000
    483       9.3304      0.00000
    484       9.3456      0.00000
    485       9.3481      0.00000
    486       9.3578      0.00000
    487       9.3694      0.00000
    488       9.3769      0.00000
    489       9.3837      0.00000
    490       9.3945      0.00000
    491       9.4075      0.00000
    492       9.4159      0.00000
    493       9.4159      0.00000
    494       9.4319      0.00000
    495       9.4418      0.00000
    496       9.4469      0.00000
    497       9.4606      0.00000
    498       9.4668      0.00000
    499       9.4746      0.00000
    500       9.4828      0.00000
    501       9.4940      0.00000
    502       9.5141      0.00000
    503       9.5215      0.00000
    504       9.5350      0.00000
    505       9.5599      0.00000
    506       9.5896      0.00000
    507       9.5941      0.00000
    508       9.5985      0.00000
    509       9.6442      0.00000
    510       9.6464      0.00000
    511       9.6695      0.00000
    512       9.6797      0.00000
    513       9.7035      0.00000
    514       9.7226      0.00000
    515       9.7359      0.00000
    516       9.7495      0.00000
    517       9.7561      0.00000
    518       9.7989      0.00000
    519       9.8078      0.00000
    520       9.8313      0.00000
    521       9.8363      0.00000
    522       9.8672      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0850      2.00000
      2     -36.0646      2.00000
      3     -36.0296      2.00000
      4     -35.9936      2.00000
      5     -35.9861      2.00000
      6     -35.9783      2.00000
      7     -35.9739      2.00000
      8     -35.9691      2.00000
      9     -35.9637      2.00000
     10     -35.9543      2.00000
     11     -35.9425      2.00000
     12     -35.9012      2.00000
     13     -35.8648      2.00000
     14     -35.8245      2.00000
     15     -35.7973      2.00000
     16     -35.7699      2.00000
     17     -35.7627      2.00000
     18     -35.7498      2.00000
     19     -35.7386      2.00000
     20     -35.7383      2.00000
     21     -35.7359      2.00000
     22     -35.7347      2.00000
     23     -35.7341      2.00000
     24     -35.7305      2.00000
     25     -35.7283      2.00000
     26     -35.7267      2.00000
     27     -35.7245      2.00000
     28     -35.7240      2.00000
     29     -35.7176      2.00000
     30     -35.7157      2.00000
     31     -18.3224      2.00000
     32     -18.3080      2.00000
     33     -18.2984      2.00000
     34     -18.2921      2.00000
     35     -18.2832      2.00000
     36     -18.2765      2.00000
     37     -18.2598      2.00000
     38     -18.2457      2.00000
     39     -18.2274      2.00000
     40     -18.2164      2.00000
     41     -18.2054      2.00000
     42     -18.2037      2.00000
     43     -18.1640      2.00000
     44     -18.1542      2.00000
     45     -18.1343      2.00000
     46     -18.1309      2.00000
     47     -18.1153      2.00000
     48     -18.0334      2.00000
     49     -17.4147      2.00000
     50     -17.4007      2.00000
     51     -17.3703      2.00000
     52     -17.3653      2.00000
     53     -17.3501      2.00000
     54     -17.3467      2.00000
     55     -17.2767      2.00000
     56     -17.2516      2.00000
     57     -17.2446      2.00000
     58     -17.2284      2.00000
     59     -17.2248      2.00000
     60     -17.2175      2.00000
     61     -17.2116      2.00000
     62     -17.2005      2.00000
     63     -17.1944      2.00000
     64     -17.1802      2.00000
     65     -17.1750      2.00000
     66     -17.1635      2.00000
     67     -17.1534      2.00000
     68     -17.1470      2.00000
     69     -17.1391      2.00000
     70     -17.1311      2.00000
     71     -17.1245      2.00000
     72     -17.1193      2.00000
     73     -17.1141      2.00000
     74     -17.1122      2.00000
     75     -17.1043      2.00000
     76     -17.0819      2.00000
     77     -17.0767      2.00000
     78     -17.0608      2.00000
     79     -17.0570      2.00000
     80     -17.0503      2.00000
     81     -17.0451      2.00000
     82     -17.0417      2.00000
     83     -17.0408      2.00000
     84     -17.0365      2.00000
     85     -17.0156      2.00000
     86     -17.0099      2.00000
     87     -17.0040      2.00000
     88     -16.9950      2.00000
     89     -16.9877      2.00000
     90     -16.9760      2.00000
     91     -16.9620      2.00000
     92     -16.9557      2.00000
     93     -16.9475      2.00000
     94     -16.9356      2.00000
     95     -16.9236      2.00000
     96     -16.9192      2.00000
     97     -16.9182      2.00000
     98     -16.9039      2.00000
     99     -16.8992      2.00000
    100     -16.8967      2.00000
    101     -16.8915      2.00000
    102     -16.8874      2.00000
    103     -16.8860      2.00000
    104     -16.8769      2.00000
    105     -16.8698      2.00000
    106     -16.8675      2.00000
    107     -16.8613      2.00000
    108     -16.8582      2.00000
    109     -16.8550      2.00000
    110     -16.8525      2.00000
    111     -16.8479      2.00000
    112     -16.8400      2.00000
    113     -16.8369      2.00000
    114     -16.8306      2.00000
    115     -16.8176      2.00000
    116     -16.8050      2.00000
    117     -16.8009      2.00000
    118     -16.7982      2.00000
    119     -16.7927      2.00000
    120     -16.7863      2.00000
    121     -16.7803      2.00000
    122     -16.7636      2.00000
    123     -16.7305      2.00000
    124     -16.7240      2.00000
    125     -16.7178      2.00000
    126     -16.7113      2.00000
    127     -16.6879      2.00000
    128     -16.6777      2.00000
    129     -16.6629      2.00000
    130     -16.6563      2.00000
    131     -16.6434      2.00000
    132     -16.6369      2.00000
    133     -16.6251      2.00000
    134     -16.6250      2.00000
    135     -16.6216      2.00000
    136     -16.6174      2.00000
    137     -16.6031      2.00000
    138     -16.5989      2.00000
    139     -15.5219      2.00000
    140     -15.4876      2.00000
    141     -15.4304      2.00000
    142     -15.4267      2.00000
    143     -15.4226      2.00000
    144     -15.4191      2.00000
    145     -15.3908      2.00000
    146     -15.3817      2.00000
    147     -15.3646      2.00000
    148     -15.3492      2.00000
    149     -15.3460      2.00000
    150     -15.3369      2.00000
    151     -15.3341      2.00000
    152     -15.3286      2.00000
    153     -15.3176      2.00000
    154     -15.3107      2.00000
    155     -15.3067      2.00000
    156     -15.2981      2.00000
    157     -15.2699      2.00000
    158     -15.2609      2.00000
    159     -15.2509      2.00000
    160     -15.2422      2.00000
    161     -15.2213      2.00000
    162     -15.2144      2.00000
    163     -15.2100      2.00000
    164     -15.2074      2.00000
    165     -15.2014      2.00000
    166     -15.1950      2.00000
    167     -15.1708      2.00000
    168     -15.1674      2.00000
    169     -15.1648      2.00000
    170     -15.1563      2.00000
    171     -15.1384      2.00000
    172     -15.1317      2.00000
    173     -15.1181      2.00000
    174     -15.1113      2.00000
    175     -15.1045      2.00000
    176     -15.0918      2.00000
    177     -15.0820      2.00000
    178     -15.0795      2.00000
    179     -15.0766      2.00000
    180     -15.0673      2.00000
    181     -15.0670      2.00000
    182     -15.0599      2.00000
    183     -15.0537      2.00000
    184     -15.0510      2.00000
    185     -15.0483      2.00000
    186     -15.0422      2.00000
    187     -15.0322      2.00000
    188     -15.0015      2.00000
    189     -14.9970      2.00000
    190     -14.9733      2.00000
    191     -14.9622      2.00000
    192     -14.9511      2.00000
    193     -14.9050      2.00000
    194     -14.7870      2.00000
    195     -14.7782      2.00000
    196     -14.6716      2.00000
    197     -14.6379      2.00000
    198     -14.5886      2.00000
    199      -5.1990      2.00000
    200      -5.1218      2.00000
    201      -5.0859      2.00000
    202      -5.0813      2.00000
    203      -5.0029      2.00000
    204      -4.9979      2.00000
    205      -4.9938      2.00000
    206      -4.9370      2.00000
    207      -4.9242      2.00000
    208      -4.9227      2.00000
    209      -4.9157      2.00000
    210      -4.9042      2.00000
    211      -4.8508      2.00000
    212      -4.8448      2.00000
    213      -4.8236      2.00000
    214      -4.7887      2.00000
    215      -4.7874      2.00000
    216      -4.7379      2.00000
    217      -3.3015      2.00000
    218      -3.2756      2.00000
    219      -3.2438      2.00000
    220      -3.2114      2.00000
    221      -3.2097      2.00000
    222      -3.1931      2.00000
    223      -3.1870      2.00000
    224      -3.0219      2.00000
    225      -3.0042      2.00000
    226      -2.9866      2.00000
    227      -2.9702      2.00000
    228      -2.9654      2.00000
    229      -2.9520      2.00000
    230      -2.9386      2.00000
    231      -2.8880      2.00000
    232      -2.8797      2.00000
    233      -2.8753      2.00000
    234      -2.8658      2.00000
    235      -2.8616      2.00000
    236      -2.8545      2.00000
    237      -2.8404      2.00000
    238      -2.8260      2.00000
    239      -2.8071      2.00000
    240      -2.8040      2.00000
    241      -2.7970      2.00000
    242      -2.7880      2.00000
    243      -2.7253      2.00000
    244      -2.6887      2.00000
    245      -2.6619      2.00000
    246      -2.6413      2.00000
    247      -2.6336      2.00000
    248      -2.6235      2.00000
    249      -2.6151      2.00000
    250      -2.6105      2.00000
    251      -2.5912      2.00000
    252      -2.5854      2.00000
    253      -2.5476      2.00000
    254      -2.5332      2.00000
    255      -2.4939      2.00000
    256      -2.4820      2.00000
    257      -2.4607      2.00000
    258      -2.4544      2.00000
    259      -2.4439      2.00000
    260      -2.4350      2.00000
    261      -2.4298      2.00000
    262      -2.4238      2.00000
    263      -2.4055      2.00000
    264      -2.3789      2.00000
    265      -2.3692      2.00000
    266      -2.3498      2.00000
    267      -2.3445      2.00000
    268      -2.3438      2.00000
    269      -2.3254      2.00000
    270      -2.3231      2.00000
    271      -2.2895      2.00000
    272      -2.2812      2.00000
    273      -2.2197      2.00000
    274      -2.0403      2.00000
    275      -1.8970      2.00000
    276      -1.7313      2.00000
    277      -1.0627      2.00000
    278      -1.0036      2.00000
    279      -0.9950      2.00000
    280      -0.9884      2.00000
    281      -0.9735      2.00000
    282      -0.9727      2.00000
    283      -0.9525      2.00000
    284      -0.8484      2.00000
    285      -0.8354      2.00000
    286      -0.8133      2.00000
    287      -0.7988      2.00000
    288      -0.7922      2.00000
    289      -0.7828      2.00000
    290      -0.7777      2.00000
    291      -0.7594      2.00000
    292      -0.6787      2.00000
    293      -0.6714      2.00000
    294      -0.6180      2.00000
    295      -0.6124      2.00000
    296      -0.5975      2.00000
    297      -0.5804      2.00000
    298      -0.5674      2.00000
    299      -0.5631      2.00000
    300      -0.5567      2.00000
    301      -0.5479      2.00000
    302      -0.5404      2.00000
    303      -0.5308      2.00000
    304      -0.4935      2.00000
    305      -0.4917      2.00000
    306      -0.4781      2.00000
    307      -0.4719      2.00000
    308      -0.4655      2.00000
    309      -0.4562      2.00000
    310      -0.4508      2.00000
    311      -0.4356      2.00000
    312      -0.4227      2.00000
    313      -0.4101      2.00000
    314      -0.3983      2.00000
    315      -0.3924      2.00000
    316      -0.3516      2.00000
    317      -0.3465      2.00000
    318      -0.3313      2.00000
    319      -0.3214      2.00000
    320      -0.3131      2.00000
    321      -0.3095      2.00000
    322      -0.2933      2.00000
    323      -0.2729      2.00000
    324      -0.2520      2.00000
    325      -0.2503      2.00000
    326      -0.2447      2.00000
    327      -0.2165      2.00000
    328      -0.1918      2.00000
    329      -0.1897      2.00000
    330      -0.1514      2.00000
    331      -0.1038      2.00000
    332      -0.0888      2.00000
    333      -0.0501      2.00000
    334      -0.0479      2.00000
    335      -0.0423      2.00000
    336      -0.0302      2.00000
    337       0.0368      2.00000
    338       0.0412      2.00000
    339       0.0748      2.00000
    340       0.0908      2.00000
    341       0.1017      2.00000
    342       0.1122      2.00000
    343       0.1473      2.00000
    344       0.1544      2.00000
    345       0.1651      2.00000
    346       0.1726      2.00000
    347       0.1779      2.00000
    348       0.1837      2.00000
    349       0.2128      2.00000
    350       0.2168      2.00000
    351       0.2263      2.00000
    352       0.2351      2.00000
    353       0.2737      2.00000
    354       0.3114      2.00000
    355       0.3154      2.00000
    356       0.3354      2.00000
    357       0.3402      2.00000
    358       0.4192      2.00000
    359       0.4306      2.00000
    360       0.4634      2.00000
    361       0.4833      2.00000
    362       0.4950      2.00000
    363       0.5005      2.00000
    364       0.5097      2.00000
    365       0.5181      2.00000
    366       0.5634      2.00000
    367       0.8733      2.00000
    368       0.9041      2.00000
    369       0.9111      2.00000
    370       0.9205      2.00000
    371       0.9248      2.00000
    372       0.9575      2.00000
    373       0.9974      2.00000
    374       1.0358      2.00000
    375       1.0526      2.00000
    376       1.0876      2.00000
    377       1.0999      2.00000
    378       1.1087      2.00000
    379       1.1238      2.00000
    380       1.1415      2.00000
    381       1.1460      2.00000
    382       1.1638      2.00000
    383       1.1814      2.00000
    384       1.1952      2.00000
    385       1.2007      2.00000
    386       1.2122      2.00000
    387       1.2227      2.00000
    388       1.2317      2.00000
    389       1.2511      2.00000
    390       1.2555      2.00000
    391       1.2626      2.00000
    392       1.2737      2.00000
    393       1.2897      2.00000
    394       1.2921      2.00000
    395       1.3060      2.00000
    396       1.3190      2.00000
    397       1.3353      2.00000
    398       1.3408      2.00000
    399       1.3559      2.00000
    400       1.3611      2.00000
    401       1.3724      2.00000
    402       1.3874      2.00000
    403       1.4061      2.00000
    404       1.4094      2.00000
    405       1.4389      2.00000
    406       1.4455      2.00000
    407       1.4614      2.00000
    408       1.4688      2.00000
    409       1.4820      2.00000
    410       1.4985      2.00000
    411       1.5061      2.00000
    412       1.5175      2.00000
    413       1.5450      2.00000
    414       1.5488      2.00000
    415       1.5620      2.00000
    416       1.5766      2.00000
    417       1.5803      2.00000
    418       1.5850      2.00000
    419       1.5923      2.00000
    420       1.6041      2.00000
    421       1.6105      2.00000
    422       1.6279      2.00000
    423       1.6380      2.00000
    424       1.6680      2.00000
    425       1.6735      2.00000
    426       1.7402      2.00000
    427       1.7689      2.00000
    428       1.7758      2.00000
    429       1.7886      2.00000
    430       1.7991      2.00000
    431       1.8069      2.00000
    432       1.8194      2.00000
    433       7.6576      0.00000
    434       8.0767      0.00000
    435       8.1049      0.00000
    436       8.1601      0.00000
    437       8.2649      0.00000
    438       8.4064      0.00000
    439       8.4352      0.00000
    440       8.4529      0.00000
    441       8.4656      0.00000
    442       8.4834      0.00000
    443       8.5153      0.00000
    444       8.5619      0.00000
    445       8.5675      0.00000
    446       8.6154      0.00000
    447       8.6376      0.00000
    448       8.6527      0.00000
    449       8.7007      0.00000
    450       8.7439      0.00000
    451       8.7773      0.00000
    452       8.7832      0.00000
    453       8.8126      0.00000
    454       8.8328      0.00000
    455       8.8601      0.00000
    456       8.8649      0.00000
    457       8.8832      0.00000
    458       8.9128      0.00000
    459       8.9297      0.00000
    460       8.9381      0.00000
    461       8.9725      0.00000
    462       8.9834      0.00000
    463       8.9878      0.00000
    464       9.0123      0.00000
    465       9.0237      0.00000
    466       9.0559      0.00000
    467       9.0816      0.00000
    468       9.0940      0.00000
    469       9.1242      0.00000
    470       9.1328      0.00000
    471       9.1424      0.00000
    472       9.1628      0.00000
    473       9.1722      0.00000
    474       9.1789      0.00000
    475       9.2074      0.00000
    476       9.2348      0.00000
    477       9.2391      0.00000
    478       9.2521      0.00000
    479       9.2621      0.00000
    480       9.2742      0.00000
    481       9.3016      0.00000
    482       9.3067      0.00000
    483       9.3189      0.00000
    484       9.3350      0.00000
    485       9.3419      0.00000
    486       9.3587      0.00000
    487       9.3596      0.00000
    488       9.3826      0.00000
    489       9.3882      0.00000
    490       9.3977      0.00000
    491       9.4043      0.00000
    492       9.4116      0.00000
    493       9.4273      0.00000
    494       9.4289      0.00000
    495       9.4414      0.00000
    496       9.4508      0.00000
    497       9.4563      0.00000
    498       9.4657      0.00000
    499       9.4829      0.00000
    500       9.4861      0.00000
    501       9.5003      0.00000
    502       9.5162      0.00000
    503       9.5307      0.00000
    504       9.5394      0.00000
    505       9.5568      0.00000
    506       9.5692      0.00000
    507       9.5969      0.00000
    508       9.6171      0.00000
    509       9.6400      0.00000
    510       9.6608      0.00000
    511       9.6756      0.00000
    512       9.6771      0.00000
    513       9.7088      0.00000
    514       9.7242      0.00000
    515       9.7445      0.00000
    516       9.7523      0.00000
    517       9.7670      0.00000
    518       9.7983      0.00000
    519       9.8069      0.00000
    520       9.8258      0.00000
    521       9.8314      0.00000
    522       9.8628      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0850      2.00000
      2     -36.0646      2.00000
      3     -36.0296      2.00000
      4     -35.9936      2.00000
      5     -35.9861      2.00000
      6     -35.9783      2.00000
      7     -35.9739      2.00000
      8     -35.9691      2.00000
      9     -35.9637      2.00000
     10     -35.9543      2.00000
     11     -35.9425      2.00000
     12     -35.9012      2.00000
     13     -35.8648      2.00000
     14     -35.8245      2.00000
     15     -35.7973      2.00000
     16     -35.7699      2.00000
     17     -35.7627      2.00000
     18     -35.7498      2.00000
     19     -35.7386      2.00000
     20     -35.7383      2.00000
     21     -35.7359      2.00000
     22     -35.7347      2.00000
     23     -35.7341      2.00000
     24     -35.7306      2.00000
     25     -35.7283      2.00000
     26     -35.7267      2.00000
     27     -35.7245      2.00000
     28     -35.7240      2.00000
     29     -35.7176      2.00000
     30     -35.7157      2.00000
     31     -18.3294      2.00000
     32     -18.3054      2.00000
     33     -18.3003      2.00000
     34     -18.2906      2.00000
     35     -18.2839      2.00000
     36     -18.2766      2.00000
     37     -18.2395      2.00000
     38     -18.2350      2.00000
     39     -18.2265      2.00000
     40     -18.2231      2.00000
     41     -18.2193      2.00000
     42     -18.2066      2.00000
     43     -18.1701      2.00000
     44     -18.1647      2.00000
     45     -18.1263      2.00000
     46     -18.1245      2.00000
     47     -18.1218      2.00000
     48     -18.0293      2.00000
     49     -17.4180      2.00000
     50     -17.4005      2.00000
     51     -17.3685      2.00000
     52     -17.3664      2.00000
     53     -17.3508      2.00000
     54     -17.3466      2.00000
     55     -17.2567      2.00000
     56     -17.2495      2.00000
     57     -17.2437      2.00000
     58     -17.2253      2.00000
     59     -17.2236      2.00000
     60     -17.2187      2.00000
     61     -17.2106      2.00000
     62     -17.1998      2.00000
     63     -17.1954      2.00000
     64     -17.1790      2.00000
     65     -17.1755      2.00000
     66     -17.1612      2.00000
     67     -17.1542      2.00000
     68     -17.1483      2.00000
     69     -17.1429      2.00000
     70     -17.1378      2.00000
     71     -17.1281      2.00000
     72     -17.1161      2.00000
     73     -17.1154      2.00000
     74     -17.1105      2.00000
     75     -17.1058      2.00000
     76     -17.0865      2.00000
     77     -17.0767      2.00000
     78     -17.0665      2.00000
     79     -17.0574      2.00000
     80     -17.0524      2.00000
     81     -17.0511      2.00000
     82     -17.0478      2.00000
     83     -17.0356      2.00000
     84     -17.0306      2.00000
     85     -17.0190      2.00000
     86     -17.0093      2.00000
     87     -17.0073      2.00000
     88     -16.9932      2.00000
     89     -16.9885      2.00000
     90     -16.9732      2.00000
     91     -16.9576      2.00000
     92     -16.9520      2.00000
     93     -16.9394      2.00000
     94     -16.9389      2.00000
     95     -16.9307      2.00000
     96     -16.9180      2.00000
     97     -16.9107      2.00000
     98     -16.9067      2.00000
     99     -16.9019      2.00000
    100     -16.8960      2.00000
    101     -16.8909      2.00000
    102     -16.8881      2.00000
    103     -16.8852      2.00000
    104     -16.8781      2.00000
    105     -16.8731      2.00000
    106     -16.8718      2.00000
    107     -16.8671      2.00000
    108     -16.8581      2.00000
    109     -16.8551      2.00000
    110     -16.8523      2.00000
    111     -16.8491      2.00000
    112     -16.8419      2.00000
    113     -16.8362      2.00000
    114     -16.8293      2.00000
    115     -16.8204      2.00000
    116     -16.8053      2.00000
    117     -16.8017      2.00000
    118     -16.7926      2.00000
    119     -16.7874      2.00000
    120     -16.7827      2.00000
    121     -16.7787      2.00000
    122     -16.7568      2.00000
    123     -16.7291      2.00000
    124     -16.7269      2.00000
    125     -16.7122      2.00000
    126     -16.7101      2.00000
    127     -16.6927      2.00000
    128     -16.6722      2.00000
    129     -16.6698      2.00000
    130     -16.6606      2.00000
    131     -16.6451      2.00000
    132     -16.6377      2.00000
    133     -16.6268      2.00000
    134     -16.6229      2.00000
    135     -16.6191      2.00000
    136     -16.6189      2.00000
    137     -16.6035      2.00000
    138     -16.5996      2.00000
    139     -15.5215      2.00000
    140     -15.4858      2.00000
    141     -15.4391      2.00000
    142     -15.4270      2.00000
    143     -15.4183      2.00000
    144     -15.4138      2.00000
    145     -15.3922      2.00000
    146     -15.3845      2.00000
    147     -15.3715      2.00000
    148     -15.3555      2.00000
    149     -15.3536      2.00000
    150     -15.3442      2.00000
    151     -15.3374      2.00000
    152     -15.3190      2.00000
    153     -15.3087      2.00000
    154     -15.3081      2.00000
    155     -15.3016      2.00000
    156     -15.2994      2.00000
    157     -15.2626      2.00000
    158     -15.2599      2.00000
    159     -15.2563      2.00000
    160     -15.2451      2.00000
    161     -15.2137      2.00000
    162     -15.2126      2.00000
    163     -15.2096      2.00000
    164     -15.2071      2.00000
    165     -15.2016      2.00000
    166     -15.1953      2.00000
    167     -15.1769      2.00000
    168     -15.1752      2.00000
    169     -15.1690      2.00000
    170     -15.1584      2.00000
    171     -15.1281      2.00000
    172     -15.1268      2.00000
    173     -15.1169      2.00000
    174     -15.1106      2.00000
    175     -15.1045      2.00000
    176     -15.0963      2.00000
    177     -15.0921      2.00000
    178     -15.0837      2.00000
    179     -15.0723      2.00000
    180     -15.0710      2.00000
    181     -15.0658      2.00000
    182     -15.0604      2.00000
    183     -15.0530      2.00000
    184     -15.0474      2.00000
    185     -15.0426      2.00000
    186     -15.0398      2.00000
    187     -15.0373      2.00000
    188     -15.0032      2.00000
    189     -14.9992      2.00000
    190     -14.9744      2.00000
    191     -14.9538      2.00000
    192     -14.9478      2.00000
    193     -14.9053      2.00000
    194     -14.7863      2.00000
    195     -14.7748      2.00000
    196     -14.6713      2.00000
    197     -14.6380      2.00000
    198     -14.5881      2.00000
    199      -5.1945      2.00000
    200      -5.1258      2.00000
    201      -5.0847      2.00000
    202      -5.0797      2.00000
    203      -5.0096      2.00000
    204      -5.0019      2.00000
    205      -4.9956      2.00000
    206      -4.9306      2.00000
    207      -4.9262      2.00000
    208      -4.9208      2.00000
    209      -4.9111      2.00000
    210      -4.9058      2.00000
    211      -4.8558      2.00000
    212      -4.8477      2.00000
    213      -4.8228      2.00000
    214      -4.7880      2.00000
    215      -4.7854      2.00000
    216      -4.7373      2.00000
    217      -3.3418      2.00000
    218      -3.2899      2.00000
    219      -3.2475      2.00000
    220      -3.2197      2.00000
    221      -3.1987      2.00000
    222      -3.1956      2.00000
    223      -3.1705      2.00000
    224      -3.0043      2.00000
    225      -2.9838      2.00000
    226      -2.9741      2.00000
    227      -2.9691      2.00000
    228      -2.9579      2.00000
    229      -2.9551      2.00000
    230      -2.9327      2.00000
    231      -2.8984      2.00000
    232      -2.8918      2.00000
    233      -2.8767      2.00000
    234      -2.8690      2.00000
    235      -2.8617      2.00000
    236      -2.8549      2.00000
    237      -2.8465      2.00000
    238      -2.8264      2.00000
    239      -2.8184      2.00000
    240      -2.8013      2.00000
    241      -2.7944      2.00000
    242      -2.7836      2.00000
    243      -2.7339      2.00000
    244      -2.6837      2.00000
    245      -2.6587      2.00000
    246      -2.6465      2.00000
    247      -2.6403      2.00000
    248      -2.6185      2.00000
    249      -2.6121      2.00000
    250      -2.6067      2.00000
    251      -2.5876      2.00000
    252      -2.5748      2.00000
    253      -2.5622      2.00000
    254      -2.5405      2.00000
    255      -2.4959      2.00000
    256      -2.4801      2.00000
    257      -2.4691      2.00000
    258      -2.4537      2.00000
    259      -2.4456      2.00000
    260      -2.4306      2.00000
    261      -2.4235      2.00000
    262      -2.4178      2.00000
    263      -2.3957      2.00000
    264      -2.3842      2.00000
    265      -2.3689      2.00000
    266      -2.3520      2.00000
    267      -2.3449      2.00000
    268      -2.3309      2.00000
    269      -2.3267      2.00000
    270      -2.3232      2.00000
    271      -2.2816      2.00000
    272      -2.2736      2.00000
    273      -2.2136      2.00000
    274      -2.0434      2.00000
    275      -1.9000      2.00000
    276      -1.7241      2.00000
    277      -1.0617      2.00000
    278      -1.0032      2.00000
    279      -0.9926      2.00000
    280      -0.9830      2.00000
    281      -0.9773      2.00000
    282      -0.9707      2.00000
    283      -0.9534      2.00000
    284      -0.8429      2.00000
    285      -0.8339      2.00000
    286      -0.8226      2.00000
    287      -0.7978      2.00000
    288      -0.7929      2.00000
    289      -0.7777      2.00000
    290      -0.7731      2.00000
    291      -0.7480      2.00000
    292      -0.6909      2.00000
    293      -0.6685      2.00000
    294      -0.6223      2.00000
    295      -0.6136      2.00000
    296      -0.5959      2.00000
    297      -0.5735      2.00000
    298      -0.5704      2.00000
    299      -0.5615      2.00000
    300      -0.5549      2.00000
    301      -0.5506      2.00000
    302      -0.5331      2.00000
    303      -0.5308      2.00000
    304      -0.4941      2.00000
    305      -0.4867      2.00000
    306      -0.4771      2.00000
    307      -0.4731      2.00000
    308      -0.4726      2.00000
    309      -0.4542      2.00000
    310      -0.4452      2.00000
    311      -0.4387      2.00000
    312      -0.4282      2.00000
    313      -0.4088      2.00000
    314      -0.4002      2.00000
    315      -0.3945      2.00000
    316      -0.3509      2.00000
    317      -0.3431      2.00000
    318      -0.3304      2.00000
    319      -0.3223      2.00000
    320      -0.3163      2.00000
    321      -0.3049      2.00000
    322      -0.2992      2.00000
    323      -0.2846      2.00000
    324      -0.2515      2.00000
    325      -0.2472      2.00000
    326      -0.2437      2.00000
    327      -0.2126      2.00000
    328      -0.1985      2.00000
    329      -0.1943      2.00000
    330      -0.1550      2.00000
    331      -0.1025      2.00000
    332      -0.0915      2.00000
    333      -0.0506      2.00000
    334      -0.0462      2.00000
    335      -0.0407      2.00000
    336      -0.0328      2.00000
    337       0.0260      2.00000
    338       0.0519      2.00000
    339       0.0600      2.00000
    340       0.0983      2.00000
    341       0.1099      2.00000
    342       0.1148      2.00000
    343       0.1482      2.00000
    344       0.1537      2.00000
    345       0.1640      2.00000
    346       0.1673      2.00000
    347       0.1755      2.00000
    348       0.1891      2.00000
    349       0.2107      2.00000
    350       0.2144      2.00000
    351       0.2216      2.00000
    352       0.2314      2.00000
    353       0.2694      2.00000
    354       0.3094      2.00000
    355       0.3188      2.00000
    356       0.3355      2.00000
    357       0.3376      2.00000
    358       0.4229      2.00000
    359       0.4293      2.00000
    360       0.4557      2.00000
    361       0.4852      2.00000
    362       0.4878      2.00000
    363       0.5038      2.00000
    364       0.5091      2.00000
    365       0.5193      2.00000
    366       0.5642      2.00000
    367       0.8350      2.00000
    368       0.8828      2.00000
    369       0.9139      2.00000
    370       0.9340      2.00000
    371       0.9438      2.00000
    372       0.9647      2.00000
    373       1.0000      2.00000
    374       1.0419      2.00000
    375       1.0513      2.00000
    376       1.0897      2.00000
    377       1.0928      2.00000
    378       1.1008      2.00000
    379       1.1360      2.00000
    380       1.1401      2.00000
    381       1.1589      2.00000
    382       1.1790      2.00000
    383       1.1815      2.00000
    384       1.1920      2.00000
    385       1.1946      2.00000
    386       1.2071      2.00000
    387       1.2211      2.00000
    388       1.2349      2.00000
    389       1.2434      2.00000
    390       1.2584      2.00000
    391       1.2626      2.00000
    392       1.2704      2.00000
    393       1.2863      2.00000
    394       1.2929      2.00000
    395       1.3019      2.00000
    396       1.3208      2.00000
    397       1.3418      2.00000
    398       1.3466      2.00000
    399       1.3514      2.00000
    400       1.3620      2.00000
    401       1.3803      2.00000
    402       1.3885      2.00000
    403       1.4101      2.00000
    404       1.4163      2.00000
    405       1.4393      2.00000
    406       1.4479      2.00000
    407       1.4679      2.00000
    408       1.4783      2.00000
    409       1.4850      2.00000
    410       1.4906      2.00000
    411       1.5060      2.00000
    412       1.5260      2.00000
    413       1.5389      2.00000
    414       1.5455      2.00000
    415       1.5524      2.00000
    416       1.5647      2.00000
    417       1.5775      2.00000
    418       1.5896      2.00000
    419       1.5928      2.00000
    420       1.6073      2.00000
    421       1.6122      2.00000
    422       1.6276      2.00000
    423       1.6343      2.00000
    424       1.6624      2.00000
    425       1.6718      2.00000
    426       1.7390      2.00000
    427       1.7680      2.00000
    428       1.7750      2.00000
    429       1.7927      2.00000
    430       1.7989      2.00000
    431       1.8013      2.00000
    432       1.8216      2.00000
    433       7.6663      0.00000
    434       8.0883      0.00000
    435       8.1179      0.00000
    436       8.1591      0.00000
    437       8.2607      0.00000
    438       8.4122      0.00000
    439       8.4367      0.00000
    440       8.4622      0.00000
    441       8.4719      0.00000
    442       8.4829      0.00000
    443       8.5075      0.00000
    444       8.5562      0.00000
    445       8.5622      0.00000
    446       8.6087      0.00000
    447       8.6270      0.00000
    448       8.6619      0.00000
    449       8.6706      0.00000
    450       8.7508      0.00000
    451       8.7671      0.00000
    452       8.7962      0.00000
    453       8.8312      0.00000
    454       8.8557      0.00000
    455       8.8694      0.00000
    456       8.8788      0.00000
    457       8.8879      0.00000
    458       8.8990      0.00000
    459       8.9196      0.00000
    460       8.9325      0.00000
    461       8.9484      0.00000
    462       8.9781      0.00000
    463       8.9910      0.00000
    464       8.9948      0.00000
    465       9.0166      0.00000
    466       9.0643      0.00000
    467       9.0761      0.00000
    468       9.0918      0.00000
    469       9.1253      0.00000
    470       9.1330      0.00000
    471       9.1419      0.00000
    472       9.1578      0.00000
    473       9.1741      0.00000
    474       9.1867      0.00000
    475       9.2045      0.00000
    476       9.2187      0.00000
    477       9.2398      0.00000
    478       9.2470      0.00000
    479       9.2678      0.00000
    480       9.2831      0.00000
    481       9.2910      0.00000
    482       9.3132      0.00000
    483       9.3295      0.00000
    484       9.3441      0.00000
    485       9.3538      0.00000
    486       9.3604      0.00000
    487       9.3640      0.00000
    488       9.3795      0.00000
    489       9.3828      0.00000
    490       9.3958      0.00000
    491       9.4102      0.00000
    492       9.4150      0.00000
    493       9.4259      0.00000
    494       9.4358      0.00000
    495       9.4452      0.00000
    496       9.4564      0.00000
    497       9.4608      0.00000
    498       9.4706      0.00000
    499       9.4717      0.00000
    500       9.4838      0.00000
    501       9.4980      0.00000
    502       9.5060      0.00000
    503       9.5108      0.00000
    504       9.5438      0.00000
    505       9.5664      0.00000
    506       9.5749      0.00000
    507       9.5888      0.00000
    508       9.6022      0.00000
    509       9.6410      0.00000
    510       9.6504      0.00000
    511       9.6676      0.00000
    512       9.6925      0.00000
    513       9.7157      0.00000
    514       9.7173      0.00000
    515       9.7409      0.00000
    516       9.7468      0.00000
    517       9.7602      0.00000
    518       9.7847      0.00000
    519       9.8173      0.00000
    520       9.8338      0.00000
    521       9.8394      0.00000
    522       9.8544      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
 12.375 -15.073   0.026  -0.067  -0.039  -0.032   0.085   0.049
-15.073  18.379  -0.032   0.085   0.049   0.041  -0.108  -0.062
  0.026  -0.032  -8.569   0.030   0.019  10.312  -0.041  -0.026
 -0.067   0.085   0.030  -8.648  -0.049  -0.041  10.416   0.065
 -0.039   0.049   0.019  -0.049  -8.588  -0.026   0.065  10.336
 -0.032   0.041  10.312  -0.041  -0.026 -12.259   0.055   0.034
  0.085  -0.108  -0.041  10.416   0.065   0.055 -12.399  -0.088
  0.049  -0.062  -0.026   0.065  10.336   0.034  -0.088 -12.292
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.096   0.255   0.148  -0.041   0.112   0.065
  0.521   0.137  -0.090   0.239   0.138  -0.023   0.062   0.036
 -0.096  -0.090   2.214  -0.046  -0.038   0.267  -0.043  -0.029
  0.255   0.239  -0.046   2.385   0.104  -0.043   0.385   0.073
  0.148   0.138  -0.038   0.104   2.248  -0.028   0.073   0.294
 -0.041  -0.023   0.267  -0.043  -0.028   0.037  -0.013  -0.008
  0.112   0.062  -0.043   0.385   0.073  -0.013   0.072   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.19516-16858.25398-15861.86257    21.54272   -31.96563    40.90668
  Hartree  5620.44044  5605.76737  6057.86504    10.78270   -19.19081     5.51164
  E(xc)   -4053.08518 -4053.23986 -4048.52293     0.06801    -0.02423     0.26767
  Local   -2051.95388 -2014.55275 -3380.28849   -31.29614    51.18275   -29.78250
  n-local -2179.98565 -2180.94489 -2195.74324    -0.12477    -0.31164    -0.75097
  augment  1163.81112  1164.40572  1164.28480    -0.00480     0.03644    -0.98124
  Kinetic 15122.83622 15133.82739 15059.40047    -0.43633     0.32086   -15.20133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.17097   -44.02989   -45.90580     0.53139     0.04774    -0.03005
  in kB     -46.12722   -43.05564   -44.89005     0.51963     0.04669    -0.02939
  external pressure =      -44.69 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
 -----------------------------------------------------------------------------------------------
   0.879E+02 0.421E+01 0.104E+03   -.104E+03 0.620E+01 -.132E+03   0.158E+02 -.104E+02 0.274E+02   -.273E-03 -.151E-03 0.190E-03
   0.809E+02 -.163E+01 0.948E+02   -.956E+02 0.128E+02 -.123E+03   0.147E+02 -.112E+02 0.281E+02   0.622E-03 0.244E-04 -.390E-03
   0.899E+02 0.499E+01 0.111E+03   -.107E+03 0.469E+01 -.139E+03   0.168E+02 -.967E+01 0.273E+02   0.197E-03 -.910E-04 -.103E-03
   -.861E+02 -.429E+01 -.113E+03   0.101E+03 -.636E+01 0.140E+03   -.154E+02 0.106E+02 -.276E+02   0.317E-03 0.372E-03 0.204E-03
   -.822E+02 0.213E+01 -.942E+02   0.972E+02 -.135E+02 0.122E+03   -.150E+02 0.113E+02 -.278E+02   -.102E-03 0.101E-03 0.248E-04
   -.839E+02 0.184E+00 -.993E+02   0.993E+02 -.111E+02 0.127E+03   -.154E+02 0.109E+02 -.276E+02   0.345E-03 0.328E-04 -.164E-03
   -.470E+02 0.776E+02 0.106E+03   0.476E+02 -.977E+02 -.132E+03   -.604E+00 0.200E+02 0.269E+02   0.129E-02 -.656E-03 0.491E-03
   -.387E+02 0.741E+02 0.866E+02   0.364E+02 -.933E+02 -.114E+03   0.237E+01 0.192E+02 0.273E+02   0.103E-03 -.545E-03 -.159E-03
   -.491E+02 0.769E+02 0.110E+03   0.493E+02 -.965E+02 -.137E+03   -.254E+00 0.197E+02 0.271E+02   0.687E-03 -.494E-03 0.221E-03
   0.451E+02 -.785E+02 -.115E+03   -.463E+02 0.988E+02 0.142E+03   0.115E+01 -.203E+02 -.270E+02   -.429E-04 0.308E-03 0.245E-03
   0.392E+02 -.744E+02 -.936E+02   -.370E+02 0.935E+02 0.121E+03   -.218E+01 -.190E+02 -.277E+02   -.262E-03 0.783E-03 -.108E-03
   0.422E+02 -.756E+02 -.952E+02   -.407E+02 0.951E+02 0.122E+03   -.153E+01 -.195E+02 -.271E+02   -.780E-03 0.882E-03 -.288E-03
   -.400E+02 -.793E+02 0.106E+03   0.565E+02 0.895E+02 -.133E+03   -.165E+02 -.102E+02 0.272E+02   -.421E-03 0.204E-02 0.873E-03
   -.433E+02 -.692E+02 0.838E+02   0.607E+02 0.766E+02 -.111E+03   -.175E+02 -.738E+01 0.271E+02   -.128E-03 0.430E-03 0.267E-03
   -.406E+02 -.802E+02 0.111E+03   0.573E+02 0.902E+02 -.138E+03   -.167E+02 -.994E+01 0.272E+02   -.281E-03 0.718E-03 0.370E-03
   0.383E+02 0.798E+02 -.115E+03   -.546E+02 -.904E+02 0.142E+03   0.163E+02 0.106E+02 -.272E+02   -.302E-04 -.558E-03 -.399E-03
   0.428E+02 0.703E+02 -.941E+02   -.601E+02 -.778E+02 0.122E+03   0.173E+02 0.751E+01 -.278E+02   0.287E-03 -.735E-03 -.670E-03
   0.430E+02 0.733E+02 -.946E+02   -.603E+02 -.817E+02 0.122E+03   0.174E+02 0.833E+01 -.272E+02   -.374E-04 -.125E-02 -.534E-03
   -.853E+02 0.215E+01 0.952E+02   0.103E+03 -.117E+02 -.121E+03   -.181E+02 0.955E+01 0.261E+02   0.560E-03 0.425E-03 0.265E-03
   -.106E+03 -.760E+01 0.102E+03   0.125E+03 -.978E+00 -.129E+03   -.188E+02 0.858E+01 0.263E+02   0.645E-03 0.164E-03 0.187E-03
   -.975E+02 -.538E+01 0.105E+03   0.116E+03 -.325E+01 -.132E+03   -.186E+02 0.862E+01 0.265E+02   -.373E-03 -.572E-03 -.257E-03
   0.869E+02 -.110E+00 -.104E+03   -.105E+03 0.987E+01 0.130E+03   0.179E+02 -.976E+01 -.264E+02   0.921E-03 0.750E-03 0.353E-03
   0.107E+03 0.831E+01 -.107E+03   -.126E+03 -.211E+00 0.133E+03   0.193E+02 -.810E+01 -.263E+02   -.994E-03 -.757E-03 -.399E-03
   0.909E+02 0.141E+01 -.957E+02   -.108E+03 0.880E+01 0.123E+03   0.171E+02 -.102E+02 -.270E+02   0.215E-03 0.807E-04 -.557E-04
   0.431E+02 -.735E+02 0.959E+02   -.425E+02 0.925E+02 -.124E+03   -.592E+00 -.190E+02 0.278E+02   0.923E-04 -.439E-03 0.242E-03
   0.592E+02 -.863E+02 0.104E+03   -.610E+02 0.106E+03 -.130E+03   0.175E+01 -.202E+02 0.266E+02   0.933E-03 -.585E-03 -.236E-03
   0.532E+02 -.802E+02 0.105E+03   -.542E+02 0.100E+03 -.132E+03   0.102E+01 -.199E+02 0.268E+02   0.608E-03 -.431E-03 -.196E-03
   -.450E+02 0.737E+02 -.102E+03   0.448E+02 -.929E+02 0.130E+03   0.243E+00 0.193E+02 -.276E+02   -.129E-02 0.134E-02 0.410E-03
   -.595E+02 0.864E+02 -.106E+03   0.611E+02 -.107E+03 0.133E+03   -.156E+01 0.202E+02 -.266E+02   -.653E-03 0.555E-03 0.137E-03
   -.467E+02 0.765E+02 -.967E+02   0.463E+02 -.960E+02 0.124E+03   0.479E+00 0.196E+02 -.273E+02   -.603E-03 0.655E-03 0.249E-03
   0.429E+02 0.782E+02 0.952E+02   -.603E+02 -.877E+02 -.123E+03   0.174E+02 0.950E+01 0.274E+02   -.177E-03 0.538E-03 -.395E-03
   0.455E+02 0.960E+02 0.104E+03   -.624E+02 -.108E+03 -.130E+03   0.168E+02 0.117E+02 0.264E+02   -.405E-03 0.770E-03 -.576E-03
   0.439E+02 0.875E+02 0.105E+03   -.609E+02 -.986E+02 -.132E+03   0.170E+02 0.111E+02 0.266E+02   -.389E-03 0.752E-03 -.547E-03
   -.425E+02 -.781E+02 -.101E+03   0.599E+02 0.878E+02 0.128E+03   -.174E+02 -.964E+01 -.272E+02   0.120E-03 -.163E-02 0.726E-03
   -.459E+02 -.971E+02 -.106E+03   0.630E+02 0.109E+03 0.132E+03   -.171E+02 -.117E+02 -.264E+02   0.289E-03 -.107E-02 0.562E-03
   -.437E+02 -.794E+02 -.965E+02   0.611E+02 0.889E+02 0.124E+03   -.174E+02 -.943E+01 -.272E+02   0.134E-04 -.940E-03 0.406E-03
   -.615E+02 -.281E+02 0.399E+01   0.869E+02 0.479E+02 -.458E+01   -.254E+02 -.198E+02 0.588E+00   -.201E-03 0.401E-03 0.123E-03
   -.659E+02 -.243E+02 -.976E+00   0.921E+02 0.432E+02 -.363E+00   -.261E+02 -.189E+02 0.134E+01   0.952E-04 -.952E-04 -.111E-03
   -.634E+02 -.254E+02 0.101E+02   0.890E+02 0.449E+02 -.105E+02   -.257E+02 -.194E+02 0.444E+00   -.177E-03 0.154E-03 0.800E-04
   0.585E+02 0.312E+02 -.114E+02   -.838E+02 -.514E+02 0.119E+02   0.252E+02 0.202E+02 -.429E+00   -.674E-05 0.695E-04 0.190E-03
   0.642E+02 0.217E+02 0.104E+01   -.900E+02 -.406E+02 -.869E-01   0.258E+02 0.189E+02 -.952E+00   0.512E-04 0.178E-03 0.791E-04
   0.644E+02 0.262E+02 -.445E+00   -.903E+02 -.455E+02 0.125E+01   0.259E+02 0.193E+02 -.803E+00   -.271E-03 0.286E-03 -.166E-05
   0.562E+02 -.445E+02 -.159E+01   -.860E+02 0.569E+02 0.167E+01   0.298E+02 -.123E+02 -.707E-01   -.190E-03 0.265E-03 0.486E-03
   0.514E+02 -.433E+02 -.936E+01   -.807E+02 0.563E+02 0.875E+01   0.293E+02 -.130E+02 0.611E+00   0.930E-04 -.444E-04 0.457E-03
   0.542E+02 -.428E+02 0.772E+01   -.839E+02 0.553E+02 -.787E+01   0.297E+02 -.126E+02 0.153E+00   -.925E-04 -.193E-03 0.252E-03
   -.560E+02 0.460E+02 -.818E+01   0.860E+02 -.581E+02 0.815E+01   -.300E+02 0.121E+02 0.283E-01   -.707E-04 0.795E-04 -.293E-03
   -.513E+02 0.462E+02 0.472E+01   0.805E+02 -.591E+02 -.417E+01   -.292E+02 0.129E+02 -.549E+00   -.906E-04 -.148E-04 -.595E-03
   -.533E+02 0.412E+02 0.521E+01   0.830E+02 -.538E+02 -.495E+01   -.296E+02 0.126E+02 -.264E+00   -.198E-03 -.253E-03 -.380E-03
   0.557E+01 0.664E+02 0.719E-01   -.179E+01 -.985E+02 -.430E+00   -.378E+01 0.321E+02 0.359E+00   -.226E-05 0.946E-04 0.895E-04
   0.153E+02 0.676E+02 -.805E+01   -.117E+02 -.992E+02 0.760E+01   -.360E+01 0.316E+02 0.445E+00   0.273E-03 -.116E-03 -.989E-04
   0.853E+01 0.671E+02 0.790E+01   -.452E+01 -.991E+02 -.817E+01   -.401E+01 0.320E+02 0.270E+00   0.234E-03 0.951E-04 0.298E-04
   -.362E+01 -.657E+02 -.872E+01   -.161E+00 0.979E+02 0.917E+01   0.378E+01 -.321E+02 -.457E+00   -.383E-03 -.157E-03 0.817E-04
   -.121E+02 -.659E+02 0.402E+01   0.857E+01 0.977E+02 -.327E+01   0.350E+01 -.318E+02 -.748E+00   0.321E-03 0.236E-03 0.785E-04
   -.112E+02 -.682E+02 0.431E+01   0.725E+01 0.100E+03 -.399E+01   0.398E+01 -.319E+02 -.327E+00   0.296E-03 -.857E-04 -.961E-04
   -.873E+02 0.139E+02 -.838E+01   0.116E+03 0.674E+00 0.971E+01   -.285E+02 -.146E+02 -.134E+01   0.262E-03 0.604E-04 -.115E-02
   -.857E+02 0.113E+02 -.211E+02   0.114E+03 0.343E+01 0.239E+02   -.284E+02 -.147E+02 -.280E+01   -.125E-03 0.435E-04 0.674E-03
   -.849E+02 0.120E+02 0.417E+01   0.113E+03 0.294E+01 -.393E+01   -.283E+02 -.149E+02 -.243E+00   0.570E-04 0.171E-03 -.387E-03
   0.893E+02 -.152E+02 0.308E+01   -.118E+03 0.874E+00 -.513E+01   0.287E+02 0.143E+02 0.205E+01   0.357E-03 -.246E-03 0.141E-03
   0.883E+02 -.125E+02 0.148E+02   -.117E+03 -.214E+01 -.171E+02   0.287E+02 0.147E+02 0.228E+01   0.241E-03 0.211E-03 -.127E-03
   0.846E+02 -.109E+02 0.134E+02   -.113E+03 -.411E+01 -.153E+02   0.283E+02 0.150E+02 0.184E+01   -.149E-03 0.472E-04 0.740E-03
   0.345E+02 -.751E+02 0.616E+01   -.618E+02 0.917E+02 -.690E+01   0.273E+02 -.165E+02 0.735E+00   -.952E-04 -.110E-03 -.168E-02
   0.323E+02 -.837E+02 -.127E+02   -.594E+02 0.101E+03 0.144E+02   0.271E+02 -.177E+02 -.164E+01   -.201E-03 0.265E-03 -.516E-03
   0.326E+02 -.791E+02 0.809E+01   -.596E+02 0.961E+02 -.837E+01   0.271E+02 -.170E+02 0.279E+00   -.921E-04 -.141E-03 -.861E-03
   -.350E+02 0.717E+02 -.171E+02   0.623E+02 -.878E+02 0.183E+02   -.273E+02 0.162E+02 -.122E+01   0.104E-03 -.186E-03 0.472E-03
   -.341E+02 0.825E+02 0.112E+02   0.611E+02 -.100E+03 -.131E+02   -.270E+02 0.176E+02 0.182E+01   0.256E-03 -.140E-03 0.885E-03
   -.322E+02 0.810E+02 0.644E+01   0.594E+02 -.983E+02 -.731E+01   -.272E+02 0.173E+02 0.873E+00   -.292E-03 0.709E-04 0.111E-02
   0.478E+02 0.667E+02 -.656E+00   -.486E+02 -.986E+02 0.458E+00   0.771E+00 0.319E+02 0.192E+00   -.120E-03 0.329E-03 -.175E-02
   0.562E+02 0.739E+02 -.152E+02   -.579E+02 -.106E+03 0.171E+02   0.177E+01 0.324E+02 -.193E+01   -.201E-04 -.190E-03 -.493E-03
   0.524E+02 0.677E+02 0.636E+01   -.537E+02 -.997E+02 -.638E+01   0.123E+01 0.319E+02 0.232E-01   0.492E-04 -.159E-03 -.754E-03
   -.437E+02 -.666E+02 -.586E+01   0.442E+02 0.984E+02 0.611E+01   -.428E+00 -.317E+02 -.254E+00   -.939E-04 0.227E-06 0.377E-03
   -.541E+02 -.710E+02 0.122E+02   0.557E+02 0.103E+03 -.143E+02   -.165E+01 -.322E+02 0.203E+01   -.750E-04 -.513E-04 0.503E-03
   -.538E+02 -.703E+02 0.933E+01   0.551E+02 0.103E+03 -.105E+02   -.132E+01 -.322E+02 0.122E+01   -.555E-05 -.117E-03 0.957E-03
   0.131E+02 0.106E+01 0.429E+02   -.222E+02 -.167E+01 -.749E+02   0.907E+01 0.618E+00 0.320E+02   0.643E-03 -.426E-04 0.327E-02
   -.291E+01 -.454E+00 -.511E+02   0.436E+01 0.586E+00 0.829E+02   -.145E+01 -.133E+00 -.318E+02   -.167E-03 0.195E-04 -.144E-03
   -.264E+00 -.973E-01 0.320E+02   0.118E+00 0.139E+00 -.649E+02   0.146E+00 -.415E-01 0.329E+02   0.226E-04 -.440E-04 0.238E-02
   -.299E+02 -.350E+01 -.425E+02   0.479E+02 0.480E+01 0.704E+02   -.180E+02 -.131E+01 -.280E+02   0.731E-03 0.517E-04 0.974E-03
   0.804E-02 0.604E-01 0.464E+02   -.143E+00 -.666E-01 -.789E+02   0.135E+00 0.591E-02 0.324E+02   0.561E-04 -.783E-04 -.222E-02
   0.123E+01 0.156E+00 0.372E+02   -.221E+01 -.228E+00 -.695E+02   0.974E+00 0.729E-01 0.323E+02   -.114E-03 -.258E-04 -.347E-02
   0.101E+03 0.488E+02 0.484E+01   -.994E+02 -.492E+02 -.494E+01   -.202E+01 0.352E+00 0.105E+00   0.116E-03 -.897E-04 0.175E-03
   0.108E+03 0.496E+02 -.244E+02   -.106E+03 -.506E+02 0.244E+02   -.187E+01 0.108E+01 0.301E-01   -.923E-04 -.787E-05 0.840E-04
   0.106E+03 0.495E+02 0.158E+02   -.104E+03 -.501E+02 -.157E+02   -.199E+01 0.615E+00 -.167E+00   0.151E-03 0.167E-03 0.403E-03
   -.955E+02 -.532E+02 -.183E+02   0.935E+02 0.531E+02 0.184E+02   0.200E+01 0.549E-01 -.138E+00   0.232E-03 -.189E-04 0.203E-03
   -.109E+03 -.524E+02 0.206E+02   0.107E+03 0.534E+02 -.205E+02   0.186E+01 -.101E+01 -.142E+00   -.285E-04 0.154E-03 -.269E-03
   -.106E+03 -.476E+02 0.107E+02   0.104E+03 0.484E+02 -.107E+02   0.193E+01 -.789E+00 -.503E-02   0.964E-04 0.346E-03 -.345E-03
   -.864E+02 0.688E+02 0.451E+01   0.860E+02 -.667E+02 -.456E+01   0.412E+00 -.206E+01 0.446E-01   -.617E-03 -.248E-03 -.110E-04
   -.999E+02 0.692E+02 -.285E+02   0.999E+02 -.671E+02 0.284E+02   0.255E-02 -.208E+01 0.102E+00   -.192E-03 0.106E-03 -.871E-04
   -.939E+02 0.683E+02 0.152E+02   0.935E+02 -.663E+02 -.151E+02   0.410E+00 -.205E+01 -.162E+00   -.255E-03 0.822E-05 0.215E-03
   0.876E+02 -.691E+02 -.207E+02   -.870E+02 0.670E+02 0.203E+02   -.653E+00 0.210E+01 0.323E+00   0.982E-04 0.995E-04 0.206E-03
   0.974E+02 -.707E+02 0.218E+02   -.974E+02 0.685E+02 -.216E+02   -.203E-01 0.217E+01 -.162E+00   -.216E-03 -.746E-04 -.330E-03
   0.973E+02 -.674E+02 0.131E+02   -.969E+02 0.654E+02 -.131E+02   -.327E+00 0.201E+01 -.515E-01   -.437E-03 -.132E-03 -.190E-03
   -.998E+01 -.112E+03 0.487E+01   0.857E+01 0.110E+03 -.515E+01   0.141E+01 0.148E+01 0.277E+00   -.186E-04 -.970E-04 0.306E-05
   -.133E+02 -.120E+03 -.266E+02   0.114E+02 0.119E+03 0.265E+02   0.186E+01 0.107E+01 0.137E+00   0.937E-04 0.756E-04 -.148E-03
   -.106E+02 -.117E+03 0.148E+02   0.903E+01 0.116E+03 -.147E+02   0.154E+01 0.142E+01 -.116E+00   0.202E-03 -.219E-03 0.109E-03
   0.719E+01 0.110E+03 -.173E+02   -.590E+01 -.108E+03 0.177E+02   -.130E+01 -.169E+01 -.352E+00   0.970E-04 -.276E-04 0.360E-03
   0.990E+01 0.121E+03 0.217E+02   -.807E+01 -.120E+03 -.215E+02   -.183E+01 -.112E+01 -.183E+00   0.164E-03 -.120E-03 -.151E-03
   0.119E+02 0.116E+03 0.123E+02   -.103E+02 -.115E+03 -.122E+02   -.163E+01 -.128E+01 -.961E-01   0.270E-03 -.330E-03 -.284E-03
   0.121E+02 0.537E+01 -.674E+02   -.118E+02 -.519E+01 0.676E+02   -.316E+00 -.181E+00 -.182E+00   0.254E-04 0.572E-04 0.184E-03
   -.842E+00 0.271E+00 -.336E+02   0.839E+00 -.255E+00 0.341E+02   0.439E-02 -.155E-01 -.456E+00   0.278E-03 0.371E-03 0.267E-03
   -.204E+01 -.509E+00 -.469E+02   0.201E+01 0.579E+00 0.471E+02   0.299E-01 -.699E-01 -.250E+00   0.537E-04 0.410E-03 0.606E-03
   0.306E+01 0.223E+01 0.288E+02   -.303E+01 -.238E+01 -.293E+02   -.357E-01 0.150E+00 0.472E+00   -.397E-03 -.421E-03 -.792E-04
   0.662E+00 -.342E+00 0.644E+02   -.657E+00 0.324E+00 -.645E+02   -.628E-02 0.161E-01 0.115E+00   -.236E-03 -.594E-03 -.800E-04
   -.692E+01 -.464E+01 0.551E+02   0.673E+01 0.453E+01 -.554E+02   0.188E+00 0.102E+00 0.264E+00   -.224E-03 -.793E-03 -.364E-03
   0.406E+01 0.693E+01 -.566E+02   -.398E+01 -.693E+01 0.568E+02   -.859E-01 0.968E-03 -.216E+00   0.222E-03 0.393E-03 -.594E-03
   0.131E+01 0.504E+01 -.506E+02   -.132E+01 -.500E+01 0.506E+02   0.130E-01 -.320E-01 -.201E-01   0.433E-03 0.993E-03 -.294E-03
   -.482E+00 0.122E+01 -.435E+02   0.473E+00 -.118E+01 0.437E+02   0.103E-01 -.447E-01 -.154E+00   0.254E-03 0.387E-03 -.585E-03
   -.673E+01 -.629E+01 0.427E+02   0.656E+01 0.634E+01 -.430E+02   0.171E+00 -.463E-01 0.255E+00   -.107E-03 -.937E-03 0.123E-03
   0.163E+01 -.131E+01 0.466E+02   -.159E+01 0.126E+01 -.466E+02   -.419E-01 0.506E-01 -.381E-01   -.410E-03 -.717E-03 0.233E-03
   -.155E+01 -.282E+01 0.593E+02   0.153E+01 0.281E+01 -.595E+02   0.152E-01 0.137E-01 0.170E+00   -.158E-03 -.676E-04 0.218E-03
   0.845E+01 0.407E+02 -.209E+01   -.937E+01 -.401E+02 0.208E+01   0.917E+00 -.600E+00 0.149E-01   0.279E-03 0.218E-03 -.150E-03
   0.968E+01 0.381E+02 -.846E+01   -.108E+02 -.373E+02 0.836E+01   0.117E+01 -.787E+00 0.107E+00   -.365E-04 -.216E-03 -.351E-04
   0.976E+01 0.410E+02 0.660E+01   -.109E+02 -.403E+02 -.643E+01   0.109E+01 -.674E+00 -.173E+00   0.208E-03 0.611E-04 -.150E-03
   -.729E+01 -.387E+02 -.360E+01   0.811E+01 0.382E+02 0.381E+01   -.823E+00 0.483E+00 -.213E+00   0.286E-03 0.101E-03 0.160E-03
   -.861E+01 -.396E+02 0.632E+01   0.967E+01 0.388E+02 -.618E+01   -.106E+01 0.796E+00 -.133E+00   0.320E-03 0.201E-03 0.371E-04
   -.983E+01 -.397E+02 0.556E+01   0.109E+02 0.390E+02 -.549E+01   -.105E+01 0.682E+00 -.749E-01   0.264E-04 -.123E-03 0.746E-05
   -.383E+02 -.108E+02 0.273E+01   0.383E+02 0.952E+01 -.260E+01   -.561E-02 0.127E+01 -.125E+00   -.134E-03 0.260E-03 -.239E-03
   -.404E+02 -.142E+02 -.848E+01   0.402E+02 0.129E+02 0.838E+01   0.224E+00 0.128E+01 0.975E-01   -.224E-03 0.615E-04 -.275E-03
   -.405E+02 -.115E+02 0.735E+01   0.404E+02 0.102E+02 -.719E+01   0.491E-01 0.131E+01 -.163E+00   -.451E-04 0.551E-04 -.966E-04
   0.363E+02 0.106E+02 -.103E+02   -.364E+02 -.924E+01 0.102E+02   0.110E+00 -.139E+01 0.131E+00   0.148E-04 -.938E-04 0.367E-03
   0.390E+02 0.116E+02 0.536E+01   -.389E+02 -.103E+02 -.521E+01   -.165E+00 -.136E+01 -.152E+00   0.277E-03 0.913E-04 0.289E-03
   0.409E+02 0.132E+02 0.467E+01   -.407E+02 -.120E+02 -.456E+01   -.133E+00 -.118E+01 -.110E+00   -.241E-03 0.198E-03 0.249E-03
   0.309E+02 -.294E+02 0.105E+01   -.297E+02 0.300E+02 -.936E+00   -.116E+01 -.587E+00 -.118E+00   -.160E-03 0.255E-03 0.151E-03
   0.312E+02 -.281E+02 -.101E+02   -.300E+02 0.285E+02 0.100E+02   -.119E+01 -.393E+00 0.591E-01   0.752E-04 -.263E-03 0.277E-03
   0.309E+02 -.291E+02 0.677E+01   -.298E+02 0.297E+02 -.664E+01   -.117E+01 -.608E+00 -.127E+00   -.114E-03 -.167E-03 0.125E-03
   -.294E+02 0.305E+02 -.805E+01   0.283E+02 -.312E+02 0.790E+01   0.114E+01 0.710E+00 0.150E+00   -.115E-03 0.290E-04 -.298E-03
   -.304E+02 0.281E+02 0.591E+01   0.291E+02 -.287E+02 -.574E+01   0.129E+01 0.536E+00 -.169E+00   -.991E-04 -.244E-04 -.410E-03
   -.307E+02 0.289E+02 0.589E+01   0.297E+02 -.293E+02 -.576E+01   0.106E+01 0.454E+00 -.127E+00   -.168E-03 -.272E-03 -.181E-03
   0.278E+02 0.781E+00 0.600E+02   -.321E+02 -.111E+01 -.665E+02   0.427E+01 0.326E+00 0.652E+01   0.104E-03 0.221E-05 0.851E-04
   -.278E+00 -.246E-01 -.698E+02   0.309E+00 0.269E-01 0.777E+02   -.292E-01 -.259E-02 -.789E+01   0.158E-05 -.447E-05 -.238E-03
   -.150E+01 -.780E-01 -.713E+02   0.172E+01 0.894E-01 0.791E+02   -.224E+00 -.118E-01 -.785E+01   0.434E-05 -.260E-05 -.406E-03
   -.153E+02 -.843E+00 -.684E+02   0.175E+02 0.995E+00 0.759E+02   -.215E+01 -.151E+00 -.747E+01   0.764E-04 0.244E-05 0.280E-03
   0.207E+01 0.450E-01 0.676E+02   -.241E+01 -.677E-01 -.755E+02   0.341E+00 0.223E-01 0.784E+01   -.329E-05 0.746E-06 -.609E-04
   -.356E+00 0.513E-01 -.756E+02   0.388E+00 -.617E-01 0.835E+02   -.306E-01 0.106E-01 -.786E+01   0.223E-05 0.187E-05 0.276E-03
 -----------------------------------------------------------------------------------------------
   0.670E+01 0.233E+00 -.519E+02   -.967E-12 -.164E-12 0.426E-13   -.670E+01 -.235E+00 0.519E+02   0.165E-02 0.507E-03 -.426E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93236      0.73111      0.42530        -0.002347     -0.001843      0.000921
      2.97758      0.75028      7.31060         0.002919     -0.000096     -0.001541
      2.87315      0.69730     14.27541        -0.000027     -0.000393     -0.000737
      1.83901      7.53377      6.45107         0.000028      0.000839      0.001036
      1.80387      7.51666     13.35896        -0.000271      0.000526      0.000153
      1.84120      7.53127     20.26716         0.002308      0.000681     -0.000551
      7.55166      2.09734      0.47219         0.005469     -0.003319      0.002398
      7.41576      2.18361      7.34749         0.000065     -0.001629      0.000276
      7.53067      2.11955     14.28455         0.003893     -0.002716      0.001175
     -2.79550      6.19365      6.38439        -0.000315      0.001127      0.000455
     -2.64380      6.09219     13.35480        -0.001519      0.003220     -0.001040
     -2.66810      6.11425     20.24389        -0.004202      0.003949     -0.001266
      3.94510      5.46798      0.47555        -0.001283      0.007969      0.003386
      3.94391      5.30924      7.35900        -0.000111      0.002437      0.001554
      3.94554      5.45646     14.28692        -0.000372      0.003933      0.001237
      0.84456      2.78748      6.38640         0.000269     -0.002300     -0.001138
      0.83583      2.93663     13.35231         0.000989     -0.004234     -0.002220
      0.83802      2.91075     20.24003        -0.000219     -0.005710     -0.001755
      2.00596      7.60613      3.95223         0.003291      0.002229      0.001749
      1.99717      7.62853     10.86747         0.002349      0.000857      0.000524
      1.99605      7.62393     17.76935        -0.003016     -0.002811     -0.001588
      2.82507      0.68701      2.92692         0.003889      0.002684      0.001655
      2.74609      0.62583      9.80342        -0.004075     -0.003097     -0.002449
      2.86909      0.70405     16.77867         0.000889      0.000523     -0.000633
     -2.71574      6.11628      3.88264         0.000890     -0.001517      0.000686
     -2.81103      6.17548     10.86018         0.004245     -0.002822     -0.001673
     -2.77114      6.14623     17.74543         0.003233     -0.002155     -0.001549
      7.51188      2.15673      2.97815        -0.005400      0.004393      0.001977
      7.58008      2.11018      9.83940        -0.002549      0.002517      0.000475
      7.49799      2.14265     16.78796        -0.003098      0.003163      0.000945
      0.82609      2.86174      3.88431         0.000110      0.002769     -0.001075
      0.82517      2.74177     10.85812        -0.001624      0.004205     -0.002887
      0.83345      2.78979     17.74130        -0.000935      0.004756     -0.002600
      3.96003      5.41764      2.98038         0.000053     -0.006827      0.003280
      3.95260      5.50678      9.85013         0.001113     -0.004610      0.001848
      3.96296      5.42455     16.78986         0.000044     -0.004741      0.001236
     -0.85149      4.03572      1.69122        -0.000642      0.001124     -0.000397
     -0.83083      4.02474      8.58156         0.000362     -0.000492     -0.000815
     -0.84733      4.02909     15.52528        -0.000547      0.000908     -0.000311
      5.63630      4.23983      5.16883         0.000164     -0.000072      0.001493
      5.61829      4.24821     12.10711         0.000028      0.000992      0.000971
      5.62920      4.23869     19.01123        -0.000755      0.001013      0.000333
      1.71291      5.51603      1.73160        -0.000378      0.001810      0.003313
      1.71243      5.52329      8.61895         0.000192     -0.000373      0.002379
      1.71481      5.52718     15.54385        -0.000230     -0.000997      0.001705
      3.07764      2.77180      5.13402         0.000145      0.000348     -0.001453
      3.06660      2.73533     12.08544        -0.000142     -0.000252     -0.003270
      3.07428      2.76092     18.98193        -0.000973     -0.001259     -0.002587
     -0.86607      6.98929      1.68986         0.000113     -0.000030      0.000994
     -0.87153      6.98545      8.58457         0.001479     -0.000270     -0.000198
     -0.85798      6.99128     15.52957         0.000899      0.000229      0.000332
      5.66627      1.28905      5.17855        -0.001370     -0.000264     -0.000086
      5.64694      1.28769     12.09984         0.000989      0.000711     -0.000342
      5.64125      1.27964     19.00707         0.000757     -0.000388     -0.001364
      5.03580      1.01792      1.76187         0.000629      0.000149     -0.003995
      5.01357      1.02267      8.73847        -0.001073      0.000586      0.003323
      5.02536      1.03210     15.53846         0.000320      0.000404     -0.001537
     -0.23769      7.26317      5.07315         0.001622     -0.001607     -0.001047
     -0.25509      7.25731     11.96251         0.001034      0.000774     -0.001212
     -0.23356      7.23790     18.90099        -0.000581      0.000394      0.002861
      6.14830      3.80993      1.67374        -0.000120      0.000226     -0.007493
      6.15862      3.86514      8.70464        -0.000316      0.000937     -0.003990
      6.14850      3.82937     15.51619         0.000004      0.000173     -0.005328
     -1.36425      4.47832      5.21096         0.000113     -0.000367      0.002872
     -1.37612      4.42420     11.98628         0.000490     -0.000454      0.005227
     -1.36429      4.42412     18.93737        -0.000739      0.000265      0.006267
      3.17460      3.40815      1.70133        -0.000520      0.001171     -0.008007
      3.13459      3.38864      8.73261        -0.000727     -0.001000     -0.002228
      3.16322      3.40936     15.52987         0.000013     -0.000422     -0.004463
      1.60214      4.86465      5.17271        -0.000005      0.000078      0.002148
      1.63389      4.86475     11.97306        -0.000070      0.000044      0.002520
      1.63030      4.87838     18.91523        -0.001159     -0.000522      0.005489
      0.04170      0.00038      1.80436         0.001129      0.000169      0.008747
      4.75198      8.27031      8.21742        -0.000623      0.000067      0.000274
      0.00379     -0.00018     15.71879         0.000461     -0.000412      0.004971
      4.71092      8.26947      5.03312         0.001640     -0.000126      0.001366
      0.00085     -0.00090     12.47014         0.000278     -0.000284     -0.004047
     -4.75583      8.27285     19.27447        -0.001267      0.000008     -0.007631
      1.21025      2.11752      1.66276        -0.000248     -0.000795     -0.001043
      1.16588      2.03502      8.61593        -0.000603     -0.000490     -0.001575
      1.20456      2.08111     15.51266        -0.000276     -0.000668     -0.000337
      3.58453      6.10636      5.21816         0.000778     -0.001248      0.000739
      3.59309      6.23109     12.07657        -0.000416     -0.000639      0.000391
      3.59745      6.20758     18.98652        -0.000698     -0.001347      0.000026
      2.40364      8.26246      1.70047         0.002521     -0.000401      0.001008
      7.17876      0.01125      8.63403        -0.001162      0.000492      0.000692
      2.37710      8.26802     15.52128         0.000819     -0.000099      0.000220
      2.36180      0.00985      5.13851         0.002096     -0.000257      0.000479
     -2.41811      8.27130     12.06184         0.001046     -0.000401     -0.001196
     -2.37196      8.26674     18.97124         0.000207      0.000066     -0.001009
      5.99392      6.16056      1.67085        -0.000344     -0.000118      0.000378
      5.94494      6.24462      8.62646        -0.000355      0.000984      0.000012
     -3.56875      6.19067     15.51650        -0.000165      0.000004      0.000374
     -1.21509      2.14172      5.20199        -0.000630     -0.000545     -0.000200
     -1.17618      2.04293     12.07163        -0.000050     -0.000061     -0.000472
     -1.18263      2.05776     18.97879        -0.000871      0.001305     -0.000331
      0.03523      5.57155      6.88691         0.000844      0.000837      0.000571
      0.00793      5.51938     13.77906         0.001186      0.001408      0.001140
      0.01773      5.52537     20.69574         0.000155      0.001054      0.002205
      4.76923      2.74229      6.91636        -0.001323     -0.001538     -0.001017
      4.76898      2.75053     13.80525        -0.001359     -0.001723     -0.002022
      4.75994      2.72300     20.70747        -0.000895     -0.001526     -0.002444
      4.80463      2.76417      3.45117         0.000650      0.001845     -0.002600
      4.79263      2.77447     10.39931         0.002198      0.003541     -0.000710
      4.79063      2.76412     17.27314         0.000791      0.001484     -0.002000
     -0.02494      5.49803      3.41109        -0.001383     -0.002036      0.001470
     -0.01108      5.50736     10.29829        -0.001720     -0.002119      0.001270
     -0.00827      5.50096     17.21837        -0.001151     -0.001375      0.001983
      3.67618      0.24826      1.70358         0.000860      0.000614     -0.000995
      3.66358      0.24594      8.61045         0.000009     -0.000662      0.000491
      3.67244      0.24876     15.53137         0.000780      0.000035     -0.000095
      1.12247      8.02964      5.16170         0.001203      0.000474     -0.000240
      1.10002      8.02674     12.07118         0.001017      0.000496      0.000371
      1.11504      8.02245     18.98416        -0.000380     -0.000098     -0.000532
      7.51042      3.04343      1.70331        -0.000637      0.000634     -0.002062
      7.49988      3.07033      8.62073        -0.001107      0.000268     -0.001214
      7.50368      3.04999     15.52865         0.000132      0.000352     -0.000377
     -2.73032      5.23787      5.16257         0.000003     -0.000277      0.001033
     -2.72113      5.21392     12.07678         0.001009      0.000438      0.001800
     -2.71444      5.20797     18.98310        -0.001017      0.000593      0.001449
      3.16452      4.97116      1.72392        -0.000361      0.001027     -0.000125
      3.15065      4.94696      8.64475         0.000143     -0.000716      0.001088
      3.16227      4.97265     15.53914        -0.000401     -0.000649      0.000579
      1.62121      3.30080      5.14301         0.000116      0.000219     -0.001484
      1.62375      3.30508     12.06554        -0.000400     -0.000299     -0.000656
      1.62904      3.31748     18.96681        -0.000455     -0.000842     -0.000750
      4.17933      8.22934      4.21258        -0.003512     -0.001589      0.004402
     -4.77148      8.27180     13.44869         0.001439     -0.000331     -0.004485
      0.04875      0.00197     20.25423        -0.001465     -0.000479     -0.008614
      0.31011      0.01910      2.74556        -0.000935      0.000445      0.009902
      4.70896      8.26746      7.23756        -0.002173     -0.000458      0.000223
     -4.76830      8.27092     16.69687         0.001183      0.000228      0.006239
 -----------------------------------------------------------------------------------
    total drift:                                0.001804     -0.001355     -0.002804


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63942847 eV

  energy  without entropy=     -934.63942847  energy(sigma->0) =     -934.63942847
 
 d Force = 0.9121443E-04[ 0.900E-04, 0.924E-04]  d Energy = 0.9001525E-04 0.120E-05
 d Force =-0.1143304E-01[-0.113E-01,-0.116E-01]  d Ewald  =-0.1143310E-01 0.538E-07


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.17097      0.53139     -0.03005
      0.53139    -44.02989      0.04774
     -0.03005      0.04774    -45.90580
  FORCES: max atom, RMS     0.009956    0.003682
  FORCE total and by dimension    0.042305    0.009902
  Stress total and by dimension   79.193721   47.170969
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.345E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.9241
 eigenvalue spectrum of G is  9.9241


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    7.64: real time    7.68
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    67316. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24791. kBytes
   fftplans  :       2759. kBytes
   grid      :       4751. kBytes
   one-center:        171. kBytes
   wavefun   :       4844. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      254.524
                            User time (sec):      248.052
                          System time (sec):        6.472
                         Elapsed time (sec):      255.831
  
                   Maximum memory used (kb):      103956.
                   Average memory used (kb):           0.
  
                          Minor page faults:        69295
                          Major page faults:            0
                 Voluntary context switches:         5707
